idx,rsmi,psmi,k(T0),k(T1),k(T2),k(T3),k(T4),k(T5),k(T6),k(T7),k(T8),k(T9),k(T10),k(T11),k(T12),k(T13),k(T14),k(T15),k(T16),k(T17),k(T18),k(T19),k(T20),k(T21),k(T22),k(T23),k(T24),k(T25),k(T26),k(T27),k(T28),k(T29),k(T30),k(T31),k(T32),k(T33),k(T34),k(T35),k(T36),k(T37),k(T38),k(T39),k(T40),k(T41),k(T42),k(T43),k(T44),k(T45),k(T46),k(T47),k(T48),k(T49),lnA,Ea,percent_error
356,[n:1]1([H:6])[c:2]([H:7])[c:3]([H:8])[n:4][n:5]1,[C:2](#[C:3][H:8])[H:7].[N:1](=[N+:5]=[N-:4])[H:6],4230000,340900,27530,2228,180.7,14.69,1.197,0.09774,0.008001,0.0006565,5.40E-05,4.45E-06,3.68E-07,3.05E-08,2.53E-09,2.11E-10,1.76E-11,1.47E-12,1.24E-13,1.04E-14,8.76E-16,7.40E-17,6.27E-18,5.32E-19,4.53E-20,3.86E-21,3.30E-22,2.83E-23,2.43E-24,2.09E-25,1.80E-26,1.56E-27,1.35E-28,1.17E-29,1.02E-30,8.86E-32,7.73E-33,6.75E-34,5.92E-35,5.19E-36,4.56E-37,4.01E-38,3.54E-39,3.13E-40,2.76E-41,2.45E-42,2.17E-43,1.93E-44,1.72E-45,1.53E-46,36.11403686,84.661,17.326
358,[n:1]1([H:6])[c:2]([H:7])[c:3]([H:8])[n:4][n:5]1,[n:1]1[c:2]([H:7])[c:3]([H:8])[n:4][n:5]1[H:6],523900000,132100000,33460000,8519000,2179000,560000,144500,37440,9739,2543,666.4,175.3,46.27,12.26,3.258,0.8691,0.2327,0.06252,0.01686,0.004566,0.001241,0.0003388,9.29E-05,2.56E-05,7.08E-06,1.97E-06,5.52E-07,1.55E-07,4.40E-08,1.26E-08,3.61E-09,1.05E-09,3.07E-10,9.09E-11,2.72E-11,8.26E-12,2.54E-12,7.95E-13,2.53E-13,8.21E-14,2.72E-14,9.23E-15,3.21E-15,1.14E-15,4.18E-16,1.57E-16,6.03E-17,2.38E-17,9.64E-18,3.99E-18,29.62490477,42.882,66.823
584,[O:1]=[C:2]([C:3]#[C:4][C:5]#[N:6])[H:7],[O:1]=[C:2]=[C:3]=[C:4]=[C:5]=[N:6][H:7],9529,841.2,74.7,6.67,0.5988,0.05404,0.0049,0.0004464,4.09E-05,3.76E-06,3.47E-07,3.21E-08,2.99E-09,2.79E-10,2.61E-11,2.45E-12,2.32E-13,2.19E-14,2.08E-15,1.98E-16,1.89E-17,1.82E-18,1.75E-19,1.69E-20,1.64E-21,1.59E-22,1.55E-23,1.52E-24,1.50E-25,1.48E-26,1.47E-27,1.46E-28,1.47E-29,1.48E-30,1.50E-31,1.53E-32,1.58E-33,1.63E-34,1.71E-35,1.81E-36,1.93E-37,2.09E-38,2.30E-39,2.57E-40,2.92E-41,3.38E-42,3.99E-43,4.83E-44,5.98E-45,7.59E-46,28.29525429,79.656,40.819
596,[O:1]=[c:2]1[n:3]([H:7])[n:4][n:5][n:6]1[H:8],[O-:1][c:2]1[n:3][n:4]([H:7])[n:5][n+:6]1[H:8],13870000,2171000,341900,54120,8608,1376,220.9,35.62,5.77,0.9385,0.1533,0.02514,0.004139,0.0006843,0.0001136,1.89E-05,3.17E-06,5.33E-07,9.01E-08,1.53E-08,2.61E-09,4.48E-10,7.72E-11,1.34E-11,2.34E-12,4.12E-13,7.31E-14,1.31E-14,2.36E-15,4.31E-16,7.96E-17,1.49E-17,2.83E-18,5.46E-19,1.08E-19,2.16E-20,4.43E-21,9.34E-22,2.02E-22,4.51E-23,1.03E-23,2.45E-24,5.97E-25,1.50E-25,3.87E-26,1.03E-26,2.80E-27,7.77E-28,2.20E-28,6.36E-29,29.37060971,58.007,102.027
903,[C:1]1([H:4])([H:5])[C:2]([H:6])([H:7])[O:3]1,[C:1]1([H:4])([H:5])[C-:2]=[O+:3]1.[H:6][H:7],77820,5401,377.3,26.52,1.875,0.1333,0.009527,0.0006842,4.94E-05,3.58E-06,2.61E-07,1.90E-08,1.40E-09,1.03E-10,7.60E-12,5.64E-13,4.19E-14,3.13E-15,2.34E-16,1.76E-17,1.32E-18,9.99E-20,7.57E-21,5.74E-22,4.37E-23,3.34E-24,2.55E-25,1.96E-26,1.51E-27,1.16E-28,9.00E-30,6.98E-31,5.43E-32,4.23E-33,3.31E-34,2.60E-35,2.04E-36,1.61E-37,1.28E-38,1.01E-39,8.07E-41,6.45E-42,5.18E-43,4.17E-44,3.37E-45,2.74E-46,2.24E-47,1.84E-48,1.51E-49,1.26E-50,32.85730528,88.459,24.055
1013,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[O:5]1,[N:1](=[C:2]=[C:3]1[C:4]([H:7])([H:8])[O:5]1)[H:6],19.11,0.7772,0.03175,0.001303,5.37E-05,2.22E-06,9.22E-08,3.84E-09,1.61E-10,6.73E-12,2.83E-13,1.19E-14,5.05E-16,2.14E-17,9.09E-19,3.87E-20,1.65E-21,7.06E-23,3.02E-24,1.30E-25,5.58E-27,2.41E-28,1.04E-29,4.49E-31,1.94E-32,8.43E-34,3.66E-35,1.59E-36,6.95E-38,3.03E-39,1.33E-40,5.81E-42,2.55E-43,1.12E-44,4.93E-46,2.17E-47,9.59E-49,4.24E-50,1.88E-51,8.35E-53,3.71E-54,1.66E-55,7.40E-57,3.31E-58,1.49E-59,6.68E-61,3.01E-62,1.36E-63,6.18E-65,2.81E-66,29.66820734,107.894,15.052
1016,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[O:5]1,[N+:1](#[C-:2])[C@@:3]1([H:6])[C:4]([H:7])([H:8])[O:5]1,10960000,2038000,379400,70710,13190,2465,460.9,86.29,16.17,3.033,0.5695,0.107,0.02013,0.003789,0.0007138,0.0001346,2.54E-05,4.80E-06,9.06E-07,1.71E-07,3.24E-08,6.14E-09,1.16E-09,2.20E-10,4.18E-11,7.93E-12,1.51E-12,2.86E-13,5.44E-14,1.03E-14,1.97E-15,3.75E-16,7.13E-17,1.36E-17,2.59E-18,4.94E-19,9.43E-20,1.80E-20,3.44E-21,6.56E-22,1.25E-22,2.40E-23,4.59E-24,8.78E-25,1.68E-25,3.22E-26,6.16E-27,1.18E-27,2.26E-28,4.34E-29,30.45358977,57.151,4.741
1018,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[O:5]1,[C-:3]1=[O+:5][C:4]1([H:7])[H:8].[N:1]#[C:2][H:6],11090,815.3,60.13,4.449,0.3302,0.02458,0.001835,0.0001373,1.03E-05,7.75E-07,5.84E-08,4.41E-09,3.34E-10,2.53E-11,1.92E-12,1.46E-13,1.11E-14,8.47E-16,6.47E-17,4.95E-18,3.79E-19,2.90E-20,2.23E-21,1.71E-22,1.32E-23,1.01E-24,7.80E-26,6.01E-27,4.64E-28,3.59E-29,2.77E-30,2.15E-31,1.66E-32,1.29E-33,9.99E-35,7.76E-36,6.03E-37,4.68E-38,3.64E-39,2.84E-40,2.21E-41,1.72E-42,1.34E-43,1.05E-44,8.19E-46,6.40E-47,5.01E-48,3.92E-49,3.07E-50,2.40E-51,31.23270736,88.218,8.967
1239,[n:1]1([H:6])[c:2]([H:7])[n:3][n:4][c:5]1[H:8],[n+:1]1([H:6])[c-:2][n:3]([H:7])[n:4][c:5]1[H:8],9045000,1291000,185100,26660,3854,559.4,81.5,11.92,1.749,0.2575,0.03804,0.005639,0.0008385,0.0001251,1.87E-05,2.81E-06,4.23E-07,6.39E-08,9.69E-09,1.47E-09,2.25E-10,3.44E-11,5.29E-12,8.16E-13,1.26E-13,1.96E-14,3.07E-15,4.81E-16,7.58E-17,1.20E-17,1.91E-18,3.06E-19,4.94E-20,8.02E-21,1.31E-21,2.17E-22,3.62E-23,6.10E-24,1.04E-24,1.80E-25,3.15E-26,5.62E-27,1.02E-27,1.89E-28,3.57E-29,6.90E-30,1.37E-30,2.78E-31,5.80E-32,1.24E-32,30.97423622,63.281,48.075
1240,[n:1]1([H:6])[c:2]([H:7])[n:3][n:4][c:5]1[H:8],[N-:3]([N+:4]#[C:5][H:8])[H:7].[N:1](=[C:2])[H:6],18320,771.8,32.7,1.394,0.05969,0.00257,0.0001112,4.83E-06,2.11E-07,9.25E-09,4.07E-10,1.80E-11,7.98E-13,3.55E-14,1.59E-15,7.11E-17,3.20E-18,1.44E-19,6.53E-21,2.96E-22,1.35E-23,6.15E-25,2.82E-26,1.29E-27,5.94E-29,2.74E-30,1.27E-31,5.88E-33,2.73E-34,1.27E-35,5.93E-37,2.77E-38,1.30E-39,6.10E-41,2.87E-42,1.36E-43,6.40E-45,3.03E-46,1.44E-47,6.83E-49,3.25E-50,1.55E-51,7.41E-53,3.54E-54,1.70E-55,8.16E-57,3.92E-58,1.89E-59,9.12E-61,4.41E-62,35.85598859,105.875,20.757
1241,[n:1]1([H:6])[c:2]([H:7])[n:3][n:4][c:5]1[H:8],[C:2](#[N:3])[H:7].[N:1](=[C:5]=[N:4][H:8])[H:6],5385000,393100,28800,2117,156.2,11.56,0.8589,0.06401,0.004785,0.0003589,2.70E-05,2.04E-06,1.54E-07,1.17E-08,8.92E-10,6.81E-11,5.22E-12,4.01E-13,3.09E-14,2.39E-15,1.85E-16,1.44E-17,1.12E-18,8.72E-20,6.83E-21,5.36E-22,4.22E-23,3.33E-24,2.63E-25,2.08E-26,1.65E-27,1.32E-28,1.05E-29,8.40E-31,6.73E-32,5.40E-33,4.35E-34,3.50E-35,2.83E-36,2.29E-37,1.86E-38,1.51E-39,1.23E-40,1.00E-41,8.17E-43,6.69E-44,5.48E-45,4.50E-46,3.70E-47,3.04E-48,37.00007318,87.554,19.678
1254,[O:1]=[C:2]([C:3]#[C:4][H:7])[C:5]#[C:6][H:8],[O+:1](=[C-:2][C:5]#[C:6][H:8])[C:3]#[C:4][H:7],3104,179.5,10.4,0.604,0.03515,0.00205,0.0001197,7.01E-06,4.11E-07,2.41E-08,1.42E-09,8.37E-11,4.94E-12,2.92E-13,1.73E-14,1.02E-15,6.08E-17,3.61E-18,2.15E-19,1.28E-20,7.63E-22,4.55E-23,2.72E-24,1.63E-25,9.73E-27,5.83E-28,3.50E-29,2.10E-30,1.26E-31,7.58E-33,4.56E-34,2.74E-35,1.65E-36,9.97E-38,6.01E-39,3.63E-40,2.19E-41,1.33E-42,8.01E-44,4.85E-45,2.94E-46,1.78E-47,1.08E-48,6.53E-50,3.96E-51,2.41E-52,1.46E-53,8.88E-55,5.39E-56,3.28E-57,32.17218597,96.812,7.669
1255,[O:1]=[C:2]([C:3]#[C:4][H:7])[C:5]#[C:6][H:8],[O:1]=[C:2]=[C:3]=[C:4]([C:5]#[C:6][H:8])[H:7],93830,9521,968.4,98.73,10.09,1.033,0.106,0.0109,0.001122,0.0001157,1.20E-05,1.24E-06,1.28E-07,1.33E-08,1.38E-09,1.44E-10,1.50E-11,1.56E-12,1.63E-13,1.70E-14,1.78E-15,1.86E-16,1.95E-17,2.05E-18,2.15E-19,2.26E-20,2.38E-21,2.50E-22,2.64E-23,2.79E-24,2.94E-25,3.11E-26,3.29E-27,3.49E-28,3.70E-29,3.93E-30,4.18E-31,4.44E-32,4.74E-33,5.05E-34,5.40E-35,5.77E-36,6.18E-37,6.63E-38,7.12E-39,7.66E-40,8.26E-41,8.91E-42,9.64E-43,1.04E-43,30.68737801,77.432,8.945
1429,[C:1](#[C:2][C:3]1([H:7])[C:4]([H:8])([H:9])[C:5]1([H:10])[H:11])[H:6],[C:1](=[C:2]=[C:3]1[C:4]([H:8])([H:9])[C:5]1([H:10])[H:11])([H:6])[H:7],10440,669.2,43.08,2.786,0.1809,0.01179,0.0007717,5.07E-05,3.34E-06,2.21E-07,1.46E-08,9.71E-10,6.47E-11,4.32E-12,2.89E-13,1.94E-14,1.31E-15,8.79E-17,5.94E-18,4.02E-19,2.72E-20,1.85E-21,1.26E-22,8.58E-24,5.86E-25,4.01E-26,2.75E-27,1.89E-28,1.30E-29,8.96E-31,6.19E-32,4.28E-33,2.97E-34,2.06E-35,1.44E-36,1.00E-37,7.00E-39,4.91E-40,3.45E-41,2.43E-42,1.71E-43,1.21E-44,8.58E-46,6.10E-47,4.35E-48,3.12E-49,2.24E-50,1.61E-51,1.17E-52,8.47E-54,31.99054649,92.186,16.746
1490,[N:1]#[C:2][C:3]([C:4]#[N:5])([H:6])[H:7],[N+:1](#[C-:2])[C:3]([C:4]#[N:5])([H:6])[H:7],28020000,4639000,769200,127700,21230,3533,588.8,98.24,16.41,2.744,0.4593,0.07697,0.01291,0.002168,0.0003643,6.13E-05,1.03E-05,1.74E-06,2.93E-07,4.95E-08,8.35E-09,1.41E-09,2.39E-10,4.04E-11,6.84E-12,1.16E-12,1.97E-13,3.33E-14,5.66E-15,9.61E-16,1.63E-16,2.78E-17,4.73E-18,8.04E-19,1.37E-19,2.33E-20,3.98E-21,6.78E-22,1.16E-22,1.98E-23,3.38E-24,5.77E-25,9.86E-26,1.69E-26,2.88E-27,4.94E-28,8.45E-29,1.45E-29,2.48E-30,4.25E-31,32.35575054,61.05,5.37
1645,[C:1](#[C:2][C@@:3]1([H:7])[C:4]([H:8])([H:9])[O:5]1)[H:6],[C:1](=[C:2]=[C:3]1[C:4]([H:8])([H:9])[O:5]1)([H:6])[H:7],2814,210,15.74,1.184,0.08945,0.006779,0.0005154,3.93E-05,3.01E-06,2.30E-07,1.77E-08,1.36E-09,1.05E-10,8.13E-12,6.30E-13,4.89E-14,3.80E-15,2.95E-16,2.30E-17,1.80E-18,1.40E-19,1.10E-20,8.58E-22,6.72E-23,5.27E-24,4.14E-25,3.25E-26,2.56E-27,2.02E-28,1.59E-29,1.25E-30,9.89E-32,7.82E-33,6.18E-34,4.89E-35,3.88E-36,3.07E-37,2.44E-38,1.94E-39,1.54E-40,1.23E-41,9.75E-43,7.77E-44,6.20E-45,4.95E-46,3.96E-47,3.16E-48,2.53E-49,2.03E-50,1.63E-51,29.66729416,87.528,9.462
1785,[O:1]=[C:2]([C:3]#[C:4][H:6])[H:5],[O+:1]#[C:2][C:3](=[C-:4][H:6])[H:5],469100,60110,7734,999,129.5,16.85,2.2,0.2882,0.03785,0.004984,0.0006582,8.71E-05,1.16E-05,1.54E-06,2.05E-07,2.74E-08,3.66E-09,4.91E-10,6.59E-11,8.86E-12,1.19E-12,1.61E-13,2.18E-14,2.95E-15,4.00E-16,5.44E-17,7.40E-18,1.01E-18,1.38E-19,1.88E-20,2.58E-21,3.53E-22,4.86E-23,6.68E-24,9.21E-25,1.27E-25,1.76E-26,2.44E-27,3.39E-28,4.72E-29,6.58E-30,9.20E-31,1.29E-31,1.81E-32,2.55E-33,3.60E-34,5.09E-35,7.23E-36,1.03E-36,1.47E-37,29.92153363,68.624,14.611
1787,[O:1]=[C:2]([C:3]#[C:4][H:6])[H:5],[O:1]=[C:2]=[C:3]=[C:4]([H:5])[H:6],15260,1400,128.9,11.92,1.105,0.1028,0.009589,0.0008969,8.41E-05,7.90E-06,7.44E-07,7.02E-08,6.64E-09,6.29E-10,5.97E-11,5.67E-12,5.39E-13,5.14E-14,4.90E-15,4.68E-16,4.48E-17,4.28E-18,4.11E-19,3.94E-20,3.78E-21,3.64E-22,3.50E-23,3.37E-24,3.25E-25,3.14E-26,3.03E-27,2.93E-28,2.84E-29,2.75E-30,2.67E-31,2.59E-32,2.52E-33,2.45E-34,2.39E-35,2.33E-36,2.28E-37,2.22E-38,2.18E-39,2.13E-40,2.09E-41,2.06E-42,2.03E-43,2.00E-44,1.97E-45,1.95E-46,29.60551872,80.536,9.786
2122,[C:1]([C:2]#[C:3][C:4]#[C:5][H:9])([H:6])([H:7])[H:8],[C+:1]([C:2]#[C:3][C:4](=[C-:5][H:9])[H:8])([H:6])[H:7],12.23,0.3665,0.01104,0.0003345,1.02E-05,3.11E-07,9.57E-09,2.95E-10,9.14E-12,2.84E-13,8.85E-15,2.77E-16,8.68E-18,2.73E-19,8.61E-21,2.72E-22,8.63E-24,2.74E-25,8.71E-27,2.78E-28,8.86E-30,2.83E-31,9.07E-33,2.91E-34,9.33E-36,3.00E-37,9.66E-39,3.11E-40,1.00E-41,3.24E-43,1.05E-44,3.39E-46,1.10E-47,3.56E-49,1.16E-50,3.75E-52,1.22E-53,3.96E-55,1.29E-56,4.20E-58,1.37E-59,4.46E-61,1.46E-62,4.75E-64,1.55E-65,5.08E-67,1.66E-68,5.44E-70,1.78E-71,5.83E-73,31.87061976,118.299,12.032
2126,[C:1]([C:2]#[C:3][C:4]#[C:5][H:9])([H:6])([H:7])[H:8],[C:1](=[C:2]=[C:3]=[C:4]=[C:5]([H:8])[H:9])([H:6])[H:7],61180,6217,635.7,65.38,6.763,0.7034,0.07354,0.007727,0.0008158,8.65E-05,9.22E-06,9.86E-07,1.06E-07,1.14E-08,1.24E-09,1.34E-10,1.47E-11,1.61E-12,1.77E-13,1.95E-14,2.16E-15,2.40E-16,2.68E-17,3.01E-18,3.39E-19,3.84E-20,4.38E-21,5.01E-22,5.78E-23,6.70E-24,7.83E-25,9.23E-26,1.10E-26,1.32E-27,1.60E-28,1.98E-29,2.47E-30,3.15E-31,4.10E-32,5.45E-33,7.43E-34,1.04E-34,1.51E-35,2.25E-36,3.46E-37,5.50E-38,9.01E-39,1.52E-39,2.64E-40,4.68E-41,28.23369639,73.677,71.639
2217,[C:1](#[C:2][C@@:3]1([H:7])[C:4]([H:8])([H:9])[N:5]1[H:10])[H:6],[C:1](=[C:2]=[C:3]1[C:4]([H:8])([H:9])[N:5]1[H:10])([H:6])[H:7],2435,176.2,12.81,0.9351,0.06851,0.005038,0.0003717,2.75E-05,2.04E-06,1.52E-07,1.13E-08,8.47E-10,6.34E-11,4.76E-12,3.58E-13,2.70E-14,2.03E-15,1.54E-16,1.16E-17,8.80E-19,6.68E-20,5.07E-21,3.86E-22,2.94E-23,2.24E-24,1.71E-25,1.30E-26,9.96E-28,7.62E-29,5.84E-30,4.48E-31,3.44E-32,2.64E-33,2.03E-34,1.56E-35,1.20E-36,9.28E-38,7.16E-39,5.54E-40,4.28E-41,3.32E-42,2.57E-43,1.99E-44,1.55E-45,1.20E-46,9.37E-48,7.30E-49,5.70E-50,4.45E-51,3.48E-52,29.75400096,88.513,10.123
2221,[C:1](#[C:2][C@@:3]1([H:7])[C:4]([H:8])([H:9])[N:5]1[H:10])[H:6],[C:1](#[C:2][C@@:3]1([H:7])[C-:4]([H:8])[N+:5]1([H:9])[H:10])[H:6],4291000,628300,92320,13610,2013,298.7,44.45,6.633,0.9924,0.1489,0.02238,0.003373,0.0005094,7.71E-05,1.17E-05,1.78E-06,2.71E-07,4.13E-08,6.31E-09,9.66E-10,1.48E-10,2.28E-11,3.51E-12,5.41E-13,8.35E-14,1.29E-14,2.00E-15,3.11E-16,4.84E-17,7.53E-18,1.18E-18,1.84E-19,2.88E-20,4.51E-21,7.08E-22,1.11E-22,1.76E-23,2.77E-24,4.39E-25,6.95E-26,1.10E-26,1.75E-27,2.79E-28,4.46E-29,7.13E-30,1.14E-30,1.84E-31,2.95E-32,4.76E-33,7.70E-34,31.02552951,64.164,14.359
2471,[O:1]=[c:2]1[o:3][c:4]([H:7])[n:5][o:6]1,[C:4](#[N+:5][O-:6])[H:7].[O:1]=[C:2]=[O:3],1625000000,355500000,77890000,17090000,3753000,825600,181900,40120,8865,1962,434.8,96.51,21.46,4.779,1.066,0.2382,0.05331,0.01195,0.002683,0.0006035,0.000136,3.07E-05,6.93E-06,1.57E-06,3.56E-07,8.08E-08,1.84E-08,4.19E-09,9.56E-10,2.18E-10,5.00E-11,1.15E-11,2.63E-12,6.04E-13,1.39E-13,3.21E-14,7.40E-15,1.71E-15,3.96E-16,9.17E-17,2.13E-17,4.94E-18,1.15E-18,2.68E-19,6.25E-20,1.46E-20,3.41E-21,7.98E-22,1.87E-22,4.39E-23,33.73111583,50.97,12.048
2552,[O:1]=[c:2]1[o:3][n:4][n:5][o:6]1,[N-:4]=[N+:5]=[O:6].[O:1]=[C:2]=[O:3],3.76E+12,2.38E+12,1.50E+12,9.51E+11,6.03E+11,3.82E+11,2.42E+11,1.54E+11,97630000000,62040000000,39460000000,25110000000,15990000000,10190000000,6500000000,4149000000,2650000000,1695000000,1084000000,694400000,445100000,285500000,183300000,117800000,75750000,48760000,31410000,20250000,13070000,8443000,5458000,3531000,2287000,1482000,961400,624100,405500,263700,171600,111800,72880,47550,31050,20290,13270,8684,5688,3729,2446,1606,32.60706497,15.135,6.552
2596,[C:1](#[C:2][C:3]([C:4]#[N:5])([H:7])[H:8])[H:6],[C:1](#[C:2][C:3](=[C:4]=[N:5][H:7])[H:8])[H:6],152700,12610,1047,87.23,7.304,0.6142,0.05188,0.0044,0.0003748,3.21E-05,2.75E-06,2.37E-07,2.05E-08,1.78E-09,1.56E-10,1.36E-11,1.20E-12,1.06E-13,9.36E-15,8.33E-16,7.44E-17,6.67E-18,6.01E-19,5.43E-20,4.94E-21,4.51E-22,4.14E-23,3.82E-24,3.55E-25,3.31E-26,3.11E-27,2.94E-28,2.81E-29,2.70E-30,2.62E-31,2.57E-32,2.55E-33,2.56E-34,2.62E-35,2.71E-36,2.87E-37,3.09E-38,3.42E-39,3.87E-40,4.51E-41,5.40E-42,6.67E-43,8.48E-44,1.11E-44,1.50E-45,31.25642815,81.413,59.251
2597,[C:1](#[C:2][C:3]([C:4]#[N:5])([H:7])[H:8])[H:6],[C:1](=[C:2]=[C:3]([C:4]#[N:5])[H:8])([H:6])[H:7],4651000,553100,66040,7915,952.1,114.9,13.92,1.692,0.2063,0.02522,0.003094,0.0003805,4.69E-05,5.80E-06,7.19E-07,8.94E-08,1.11E-08,1.39E-09,1.74E-10,2.19E-11,2.75E-12,3.46E-13,4.37E-14,5.54E-15,7.02E-16,8.92E-17,1.14E-17,1.45E-18,1.85E-19,2.38E-20,3.05E-21,3.92E-22,5.06E-23,6.53E-24,8.45E-25,1.10E-25,1.42E-26,1.85E-27,2.42E-28,3.16E-29,4.15E-30,5.44E-31,7.17E-32,9.45E-33,1.25E-33,1.66E-34,2.20E-35,2.94E-36,3.93E-37,5.26E-38,32.7272223,70.942,17.551
2599,[C:1](#[C:2][C:3]([C:4]#[N:5])([H:7])[H:8])[H:6],[C:1](#[C:2][C:3]([N+:5]#[C-:4])([H:7])[H:8])[H:6],17690000,3016000,515000,88040,15070,2582,443.1,76.1,13.08,2.252,0.388,0.06692,0.01155,0.001996,0.0003452,5.98E-05,1.04E-05,1.80E-06,3.11E-07,5.41E-08,9.39E-09,1.63E-09,2.84E-10,4.95E-11,8.62E-12,1.50E-12,2.62E-13,4.58E-14,8.00E-15,1.40E-15,2.44E-16,4.27E-17,7.48E-18,1.31E-18,2.30E-19,4.02E-20,7.06E-21,1.24E-21,2.17E-22,3.82E-23,6.71E-24,1.18E-24,2.07E-25,3.65E-26,6.42E-27,1.13E-27,1.99E-28,3.51E-29,6.18E-30,1.09E-30,31.65369064,60.069,5.222
2601,[C:1](#[C:2][C:3]([C:4]#[N:5])([H:7])[H:8])[H:6],[C:1](#[C:2][N:5]=[C:4]=[C:3]([H:7])[H:8])[H:6],1.127,0.03471,0.001072,3.32E-05,1.03E-06,3.21E-08,1.00E-09,3.13E-11,9.80E-13,3.08E-14,9.68E-16,3.05E-17,9.63E-19,3.05E-20,9.66E-22,3.06E-23,9.74E-25,3.10E-26,9.88E-28,3.15E-29,1.01E-30,3.22E-32,1.03E-33,3.31E-35,1.06E-36,3.41E-38,1.10E-39,3.53E-41,1.14E-42,3.67E-44,1.18E-45,3.82E-47,1.24E-48,4.00E-50,1.29E-51,4.19E-53,1.36E-54,4.40E-56,1.43E-57,4.63E-59,1.51E-60,4.89E-62,1.59E-63,5.18E-65,1.68E-66,5.49E-68,1.79E-69,5.83E-71,1.90E-72,6.20E-74,29.6110566,118.251,8.601
2603,[C:1](#[C:2][C:3]([C:4]#[N:5])([H:7])[H:8])[H:6],[C:1]=[C:2]1[C:3]([H:7])([H:8])[C:4]1=[N:5][H:6],51.41,2.566,0.1289,0.00651,0.0003307,1.69E-05,8.67E-07,4.47E-08,2.32E-09,1.21E-10,6.31E-12,3.31E-13,1.74E-14,9.22E-16,4.90E-17,2.61E-18,1.40E-19,7.49E-21,4.04E-22,2.18E-23,1.19E-24,6.46E-26,3.53E-27,1.94E-28,1.07E-29,5.94E-31,3.31E-32,1.85E-33,1.04E-34,5.91E-36,3.37E-37,1.93E-38,1.11E-39,6.48E-41,3.80E-42,2.25E-43,1.34E-44,8.11E-46,4.94E-47,3.05E-48,1.90E-49,1.20E-50,7.68E-52,4.98E-53,3.27E-54,2.18E-55,1.48E-56,1.01E-57,7.03E-59,4.96E-60,27.78202399,98.855,47.823
2671,[C:1](#[C:2][C:3]([C:4]#[C:5][H:9])([H:7])[H:8])[H:6],[C:1](=[C:2]=[C:3]([C:4]#[C:5][H:9])[H:8])([H:6])[H:7],1535000,165300,17880,1941,211.5,23.13,2.538,0.2795,0.03087,0.003419,0.0003798,4.23E-05,4.72E-06,5.29E-07,5.94E-08,6.68E-09,7.53E-10,8.50E-11,9.63E-12,1.09E-12,1.24E-13,1.42E-14,1.62E-15,1.85E-16,2.12E-17,2.43E-18,2.79E-19,3.22E-20,3.71E-21,4.29E-22,4.98E-23,5.78E-24,6.72E-25,7.82E-26,9.13E-27,1.07E-27,1.25E-28,1.47E-29,1.73E-30,2.04E-31,2.41E-32,2.86E-33,3.40E-34,4.05E-35,4.83E-36,5.79E-37,6.95E-38,8.37E-39,1.01E-39,1.23E-40,32.51911206,74.425,16.553
2728,[O:1]=[C:2]([C:3]#[C:4][C:5]#[C:6][H:8])[H:7],[O:1]=[C:2]=[C:3]=[C:4]([C:5]#[C:6][H:8])[H:7],11280,977.3,85.04,7.429,0.6514,0.05732,0.005061,0.0004483,3.98E-05,3.55E-06,3.17E-07,2.84E-08,2.55E-09,2.29E-10,2.07E-11,1.87E-12,1.69E-13,1.53E-14,1.39E-15,1.27E-16,1.15E-17,1.05E-18,9.62E-20,8.81E-21,8.08E-22,7.42E-23,6.83E-24,6.29E-25,5.80E-26,5.36E-27,4.96E-28,4.60E-29,4.27E-30,3.97E-31,3.70E-32,3.45E-33,3.23E-34,3.02E-35,2.83E-36,2.66E-37,2.51E-38,2.37E-39,2.24E-40,2.12E-41,2.02E-42,1.93E-43,1.84E-44,1.77E-45,1.70E-46,1.64E-47,29.58631566,82.081,14.223
2732,[O:1]=[C:2]([C:3]#[C:4][C:5]#[C:6][H:8])[H:7],[O:1]1[C@@:2]([C:5]#[C:6][H:8])([H:7])[C:3]1=[C:4],0.04151,0.0009726,2.29E-05,5.39E-07,1.27E-08,3.01E-10,7.16E-12,1.70E-13,4.06E-15,9.71E-17,2.33E-18,5.58E-20,1.34E-21,3.23E-23,7.79E-25,1.88E-26,4.55E-28,1.10E-29,2.67E-31,6.49E-33,1.58E-34,3.83E-36,9.33E-38,2.27E-39,5.54E-41,1.35E-42,3.30E-44,8.06E-46,1.97E-47,4.82E-49,1.18E-50,2.88E-52,7.05E-54,1.73E-55,4.23E-57,1.04E-58,2.54E-60,6.22E-62,1.53E-63,3.74E-65,9.18E-67,2.25E-68,5.52E-70,1.36E-71,3.32E-73,8.16E-75,2.00E-76,4.92E-78,1.21E-79,2.96E-81,28.73660902,127.742,6.536
3094,[O:1]=[c:2]1[n:3]([H:7])[n:4][n:5][o:6]1,[O-:1][c+:2]1[n-:3][n:4]([H:7])[n:5][o+:6]1,2670000,363300,49710,6839,945.8,131.5,18.36,2.576,0.3631,0.0514,0.00731,0.001044,0.0001498,2.16E-05,3.12E-06,4.54E-07,6.64E-08,9.74E-09,1.44E-09,2.13E-10,3.18E-11,4.77E-12,7.21E-13,1.10E-13,1.68E-14,2.59E-15,4.04E-16,6.36E-17,1.01E-17,1.63E-18,2.66E-19,4.42E-20,7.46E-21,1.29E-21,2.26E-22,4.09E-23,7.57E-24,1.45E-24,2.84E-25,5.78E-26,1.21E-26,2.63E-27,5.88E-28,1.36E-28,3.21E-29,7.79E-30,1.93E-30,4.90E-31,1.26E-31,3.31E-32,28.5811334,62.224,121.114
3191,[C:1]([C:2]#[C:3][H:7])([H:4])([H:5])[H:6],[C:1](=[C:2]=[C:3]([H:5])[H:7])([H:4])[H:6],145500,11960,987.6,81.86,6.812,0.5689,0.04768,0.004009,0.0003382,2.86E-05,2.43E-06,2.07E-07,1.76E-08,1.51E-09,1.29E-10,1.11E-11,9.58E-13,8.28E-14,7.16E-15,6.21E-16,5.40E-17,4.71E-18,4.11E-19,3.60E-20,3.15E-21,2.77E-22,2.44E-23,2.15E-24,1.90E-25,1.69E-26,1.50E-27,1.33E-28,1.19E-29,1.07E-30,9.55E-32,8.58E-33,7.74E-34,7.00E-35,6.35E-36,5.77E-37,5.27E-38,4.83E-39,4.44E-40,4.10E-41,3.81E-42,3.55E-43,3.33E-44,3.14E-45,2.98E-46,2.85E-47,32.40339922,83.542,19.539
3415,[o:1]1[n:2][c:3]([H:6])[c:4]([H:7])[n:5]1,[C:4](#[N:5])[H:7].[O-:1][N+:2]#[C:3][H:6],18040000000,4174000000,967000000,224400000,52150000,12140000,2831000,661300,154700,36280,8520,2005,472.6,111.6,26.43,6.267,1.489,0.3546,0.08459,0.02022,0.004844,0.001162,0.0002796,6.74E-05,1.63E-05,3.93E-06,9.54E-07,2.32E-07,5.63E-08,1.37E-08,3.35E-09,8.20E-10,2.01E-10,4.93E-11,1.21E-11,2.99E-12,7.37E-13,1.82E-13,4.51E-14,1.12E-14,2.78E-15,6.90E-16,1.72E-16,4.29E-17,1.07E-17,2.68E-18,6.71E-19,1.68E-19,4.22E-20,1.06E-20,35.53165773,48.806,14.592
3416,[o:1]1[n:2][c:3]([H:6])[c:4]([H:7])[n:5]1,[C:3](#[C:4][H:7])[H:6].[O+:1](=[N-:2])[N:5],0.5004,0.006947,9.66E-05,1.35E-06,1.88E-08,2.62E-10,3.67E-12,5.15E-14,7.25E-16,1.02E-17,1.44E-19,2.04E-21,2.89E-23,4.11E-25,5.85E-27,8.35E-29,1.20E-30,1.71E-32,2.46E-34,3.55E-36,5.12E-38,7.40E-40,1.07E-41,1.56E-43,2.27E-45,3.31E-47,4.84E-49,7.08E-51,1.04E-52,1.53E-54,2.25E-56,3.32E-58,4.91E-60,7.28E-62,1.08E-63,1.60E-65,2.39E-67,3.56E-69,5.32E-71,7.96E-73,1.19E-74,1.79E-76,2.69E-78,4.05E-80,6.10E-82,9.20E-84,1.39E-85,2.10E-87,3.19E-89,4.83E-91,35.48190378,145.345,15.572
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3476,[C:1](#[C:2][H:5])[C:3]#[N:4],[C:1](#[C-:2])[C+:3]=[N:4][H:5],445.8,17.64,0.7064,0.02859,0.001168,4.81E-05,2.00E-06,8.36E-08,3.52E-09,1.49E-10,6.36E-12,2.73E-13,1.18E-14,5.09E-16,2.22E-17,9.69E-19,4.26E-20,1.88E-21,8.34E-23,3.72E-24,1.67E-25,7.51E-27,3.40E-28,1.55E-29,7.08E-31,3.27E-32,1.52E-33,7.09E-35,3.34E-36,1.59E-37,7.66E-39,3.73E-40,1.84E-41,9.23E-43,4.71E-44,2.45E-45,1.31E-46,7.13E-48,4.01E-49,2.33E-50,1.39E-51,8.64E-53,5.55E-54,3.68E-55,2.52E-56,1.78E-57,1.29E-58,9.56E-60,7.24E-61,5.59E-62,30.5241668,104.127,101.891
3477,[C:1](#[C:2][H:5])[C:3]#[N:4],[C:1](#[C:2][H:5])[N+:4]#[C-:3],60000000,8762000,1288000,190500,28300,4224,632.7,95.1,14.34,2.167,0.3285,0.04989,0.007593,0.001158,0.0001769,2.71E-05,4.15E-06,6.37E-07,9.78E-08,1.51E-08,2.32E-09,3.58E-10,5.52E-11,8.53E-12,1.32E-12,2.04E-13,3.16E-14,4.90E-15,7.61E-16,1.18E-16,1.84E-17,2.86E-18,4.44E-19,6.92E-20,1.08E-20,1.68E-21,2.62E-22,4.09E-23,6.39E-24,9.99E-25,1.56E-25,2.44E-26,3.83E-27,5.99E-28,9.39E-29,1.47E-29,2.31E-30,3.62E-31,5.69E-32,8.93E-33,33.76961173,64.23,8.689
3608,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[N:5]1[H:9],[N:1]#[C:2][C-:3]1[C:4]([H:7])([H:8])[N+:5]1([H:6])[H:9],17130000,2959000,513000,89240,15580,2728,479.2,84.43,14.92,2.643,0.4695,0.08361,0.01493,0.002672,0.0004793,8.62E-05,1.55E-05,2.81E-06,5.08E-07,9.22E-08,1.68E-08,3.06E-09,5.59E-10,1.02E-10,1.88E-11,3.45E-12,6.37E-13,1.18E-13,2.18E-14,4.05E-15,7.54E-16,1.41E-16,2.63E-17,4.94E-18,9.30E-19,1.76E-19,3.33E-20,6.32E-21,1.20E-21,2.30E-22,4.41E-23,8.50E-24,1.64E-24,3.19E-25,6.21E-26,1.22E-26,2.39E-27,4.72E-28,9.38E-29,1.87E-29,30.7730159,58.118,20.415
3609,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[N:5]1[H:9],[N:1](=[C:2]=[C:3]1[C:4]([H:7])([H:8])[N:5]1[H:9])[H:6],28.76,1.198,0.05014,0.002107,8.90E-05,3.77E-06,1.60E-07,6.84E-09,2.93E-10,1.26E-11,5.41E-13,2.34E-14,1.01E-15,4.38E-17,1.91E-18,8.30E-20,3.63E-21,1.59E-22,6.95E-24,3.05E-25,1.34E-26,5.91E-28,2.61E-29,1.15E-30,5.09E-32,2.26E-33,1.00E-34,4.45E-36,1.98E-37,8.81E-39,3.93E-40,1.76E-41,7.85E-43,3.52E-44,1.58E-45,7.08E-47,3.18E-48,1.43E-49,6.46E-51,2.92E-52,1.32E-53,5.97E-55,2.71E-56,1.23E-57,5.59E-59,2.54E-60,1.16E-61,5.30E-63,2.43E-64,1.11E-65,29.94058182,107.194,13.04
3610,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[N:5]1[H:9],[N:1]#[C:2][C@@:3]1([H:6])[C-:4]([H:8])[N+:5]1([H:7])[H:9],3773000,537500,76850,11030,1587,229.2,33.19,4.821,0.7022,0.1025,0.01501,0.002202,0.0003238,4.77E-05,7.05E-06,1.04E-06,1.55E-07,2.30E-08,3.42E-09,5.11E-10,7.63E-11,1.14E-11,1.71E-12,2.57E-13,3.87E-14,5.84E-15,8.82E-16,1.34E-16,2.02E-17,3.07E-18,4.67E-19,7.11E-20,1.09E-20,1.66E-21,2.54E-22,3.90E-23,5.99E-24,9.22E-25,1.42E-25,2.20E-26,3.40E-27,5.28E-28,8.20E-29,1.28E-29,1.99E-30,3.11E-31,4.88E-32,7.66E-33,1.21E-33,1.90E-34,31.10917954,65.054,14.877
3612,[N:1]#[C:2][C@@:3]1([H:6])[C:4]([H:7])([H:8])[N:5]1[H:9],[N+:1](#[C-:2])[C@@:3]1([H:6])[C:4]([H:7])([H:8])[N:5]1[H:9],9312000,1573000,266200,45120,7658,1301,221.5,37.74,6.44,1.1,0.1882,0.03223,0.005526,0.0009484,0.000163,2.80E-05,4.83E-06,8.32E-07,1.43E-07,2.48E-08,4.28E-09,7.40E-10,1.28E-10,2.22E-11,3.84E-12,6.67E-13,1.16E-13,2.01E-14,3.50E-15,6.08E-16,1.06E-16,1.84E-17,3.21E-18,5.61E-19,9.78E-20,1.71E-20,2.98E-21,5.22E-22,9.13E-23,1.60E-23,2.80E-24,4.90E-25,8.59E-26,1.51E-26,2.64E-27,4.64E-28,8.15E-29,1.43E-29,2.52E-30,4.43E-31,31.02821048,60.247,6.253
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4207,[o:1]1[c:2]([H:6])[n:3][c:4]([H:7])[n:5]1,[C:4](#[N:5])[H:7].[O:1]=[C:2]=[N:3][H:6],440400000,56960000,7396000,963600,126000,16530,2175,287.2,38.04,5.054,0.6734,0.09001,0.01207,0.001622,0.0002187,2.96E-05,4.01E-06,5.45E-07,7.42E-08,1.02E-08,1.39E-09,1.91E-10,2.63E-11,3.63E-12,5.03E-13,6.97E-14,9.70E-15,1.35E-15,1.89E-16,2.65E-17,3.72E-18,5.23E-19,7.38E-20,1.04E-20,1.48E-21,2.10E-22,2.98E-23,4.25E-24,6.07E-25,8.69E-26,1.25E-26,1.79E-27,2.58E-28,3.72E-29,5.37E-30,7.77E-31,1.13E-31,1.64E-32,2.38E-33,3.48E-34,36.48482939,67.949,19.309
4341,[c:1]1([H:7])[n:2][c:3]([H:8])[n:4][c:5]([H:9])[n:6]1,[C:1](#[N:6])[H:7].[N:2]#[C:3][H:8].[N:4]#[C:5][H:9],34030000,2554000,192200,14490,1096,83.06,6.314,0.4813,0.03681,0.002823,0.0002172,1.68E-05,1.30E-06,1.01E-07,7.86E-09,6.15E-10,4.82E-11,3.80E-12,3.00E-13,2.38E-14,1.89E-15,1.51E-16,1.21E-17,9.68E-19,7.79E-20,6.29E-21,5.09E-22,4.14E-23,3.37E-24,2.75E-25,2.26E-26,1.85E-27,1.53E-28,1.26E-29,1.04E-30,8.66E-32,7.21E-33,6.02E-34,5.03E-35,4.22E-36,3.54E-37,2.98E-38,2.52E-39,2.13E-40,1.80E-41,1.53E-42,1.30E-43,1.11E-44,9.49E-46,8.13E-47,38.537344,86.562,22.936
4380,[n:1]1([H:6])[n:2][c:3]([H:7])[c:4]([H:8])[n:5]1,[n:1]1[n:2]([H:6])[c:3]([H:7])[c:4]([H:8])[n:5]1,515700000,116200000,26310000,5991000,1371000,315200,72790,16880,3932,919.7,215.9,50.9,12.04,2.86,0.6819,0.1632,0.03919,0.009451,0.002288,0.0005562,0.0001358,3.33E-05,8.20E-06,2.03E-06,5.05E-07,1.26E-07,3.17E-08,8.03E-09,2.05E-09,5.25E-10,1.36E-10,3.54E-11,9.33E-12,2.49E-12,6.70E-13,1.83E-13,5.06E-14,1.42E-14,4.08E-15,1.19E-15,3.55E-16,1.08E-16,3.39E-17,1.09E-17,3.57E-18,1.21E-18,4.18E-19,1.49E-19,5.41E-20,2.01E-20,30.50232331,46.571,68.034
4381,[n:1]1([H:6])[n:2][c:3]([H:7])[c:4]([H:8])[n:5]1,[C:4](#[N:5])[H:8].[N-:1]([N+:2]#[C:3][H:7])[H:6],68430000,7017000,721400,74350,7683,795.9,82.66,8.606,0.8982,0.09399,0.009858,0.001037,0.0001093,1.16E-05,1.22E-06,1.30E-07,1.38E-08,1.48E-09,1.58E-10,1.69E-11,1.82E-12,1.96E-13,2.11E-14,2.29E-15,2.48E-16,2.69E-17,2.93E-18,3.20E-19,3.50E-20,3.84E-21,4.22E-22,4.64E-23,5.12E-24,5.65E-25,6.25E-26,6.93E-27,7.70E-28,8.57E-29,9.55E-30,1.07E-30,1.19E-31,1.33E-32,1.50E-33,1.68E-34,1.89E-35,2.13E-36,2.40E-37,2.72E-38,3.07E-39,3.48E-40,36.80914817,76.34,16.77
4442,[N:1]#[C:2][C:3]1([H:6])[C:4]([H:7])([H:8])[C:5]1([H:9])[H:10],[N+:1](#[C-:2])[C:3]1([H:6])[C:4]([H:7])([H:8])[C:5]1([H:9])[H:10],7937000,1247000,196100,30900,4874,769.8,121.7,19.28,3.055,0.4849,0.07703,0.01225,0.00195,0.0003107,4.96E-05,7.91E-06,1.26E-06,2.02E-07,3.24E-08,5.18E-09,8.30E-10,1.33E-10,2.14E-11,3.43E-12,5.52E-13,8.88E-14,1.43E-14,2.30E-15,3.71E-16,5.97E-17,9.64E-18,1.56E-18,2.51E-19,4.06E-20,6.56E-21,1.06E-21,1.72E-22,2.78E-23,4.50E-24,7.30E-25,1.18E-25,1.92E-26,3.11E-27,5.05E-28,8.21E-29,1.33E-29,2.17E-30,3.53E-31,5.74E-32,9.34E-33,31.5432441,62.844,5.421
4624,[O:1]=[c:2]1[n:3]([H:7])[c:4]([H:8])[n:5][n:6]1[H:9],[C:4](#[N:5])[H:8].[O:1]1/[C:2](=[N:3]\[H:7])[N:6]1[H:9],36830,1801,88.31,4.341,0.214,0.01057,0.0005239,2.60E-05,1.30E-06,6.47E-08,3.24E-09,1.62E-10,8.16E-12,4.11E-13,2.08E-14,1.05E-15,5.33E-17,2.71E-18,1.38E-19,7.05E-21,3.61E-22,1.85E-23,9.51E-25,4.90E-26,2.53E-27,1.31E-28,6.76E-30,3.51E-31,1.82E-32,9.50E-34,4.96E-35,2.59E-36,1.36E-37,7.11E-39,3.73E-40,1.96E-41,1.03E-42,5.45E-44,2.88E-45,1.53E-46,8.08E-48,4.29E-49,2.28E-50,1.21E-51,6.45E-53,3.44E-54,1.84E-55,9.83E-57,5.26E-58,2.82E-59,35.74414822,101.886,15.125
4627,[O:1]=[c:2]1[n:3]([H:7])[c:4]([H:8])[n:5][n:6]1[H:9],[O:1]=[c:2]1[n+:3]([H:7])[c-:4][n:5]([H:8])[n:6]1[H:9],4005000,576400,83330,12100,1764,258.1,37.91,5.589,0.8267,0.1227,0.01827,0.002729,0.0004089,6.15E-05,9.26E-06,1.40E-06,2.12E-07,3.23E-08,4.93E-09,7.54E-10,1.16E-10,1.78E-11,2.75E-12,4.26E-13,6.62E-14,1.03E-14,1.62E-15,2.55E-16,4.02E-17,6.37E-18,1.02E-18,1.63E-19,2.62E-20,4.23E-21,6.89E-22,1.13E-22,1.87E-23,3.11E-24,5.21E-25,8.83E-26,1.51E-26,2.62E-27,4.59E-28,8.15E-29,1.47E-29,2.68E-30,4.99E-31,9.44E-32,1.82E-32,3.57E-33,30.33439373,63.391,38.086
4629,[O:1]=[c:2]1[n:3]([H:7])[c:4]([H:8])[n:5][n:6]1[H:9],[O-:1][c:2]1[n+:3]([H:7])[c:4]([H:8])[n:5]([H:9])[n:6]1,13770000,2295000,384400,64740,10960,1864,318.4,54.64,9.418,1.63,0.2833,0.04943,0.00866,0.001523,0.000269,4.77E-05,8.49E-06,1.52E-06,2.73E-07,4.92E-08,8.91E-09,1.62E-09,2.97E-10,5.47E-11,1.01E-11,1.89E-12,3.54E-13,6.68E-14,1.27E-14,2.44E-15,4.74E-16,9.30E-17,1.84E-17,3.71E-18,7.56E-19,1.57E-19,3.31E-20,7.12E-21,1.57E-21,3.53E-22,8.15E-23,1.93E-23,4.70E-24,1.18E-24,3.03E-25,7.99E-26,2.17E-26,6.02E-27,1.71E-27,4.95E-28,29.17560046,56.424,82.374
4934,[C:1](#[C:2][C:3]#[N:4])[C:5]#[N:6],[C:1]([C:2]#[C+:3])#[C:5][N:6]=[N-:4],0.004316,5.45E-05,6.95E-07,8.92E-09,1.15E-10,1.50E-12,1.96E-14,2.58E-16,3.40E-18,4.51E-20,5.99E-22,7.98E-24,1.07E-25,1.43E-27,1.92E-29,2.59E-31,3.49E-33,4.72E-35,6.39E-37,8.66E-39,1.18E-40,1.60E-42,2.17E-44,2.95E-46,4.02E-48,5.49E-50,7.49E-52,1.02E-53,1.40E-55,1.91E-57,2.61E-59,3.57E-61,4.88E-63,6.69E-65,9.16E-67,1.25E-68,1.72E-70,2.36E-72,3.23E-74,4.43E-76,6.08E-78,8.34E-80,1.15E-81,1.57E-83,2.16E-85,2.97E-87,4.07E-89,5.60E-91,7.69E-93,1.06E-94,31.38404839,147.805,9.155
4936,[C:1](#[C:2][C:3]#[N:4])[C:5]#[N:6],[C:1](#[C-:2])[C:5]#[N+:6][C:3]#[N:4],0.5676,0.01118,0.0002222,4.45E-06,8.96E-08,1.81E-09,3.69E-11,7.56E-13,1.55E-14,3.20E-16,6.61E-18,1.37E-19,2.86E-21,5.95E-23,1.25E-24,2.61E-26,5.47E-28,1.15E-29,2.43E-31,5.12E-33,1.08E-34,2.29E-36,4.84E-38,1.03E-39,2.18E-41,4.63E-43,9.86E-45,2.10E-46,4.47E-48,9.53E-50,2.03E-51,4.34E-53,9.28E-55,1.99E-56,4.25E-58,9.09E-60,1.95E-61,4.18E-63,8.95E-65,1.92E-66,4.13E-68,8.86E-70,1.91E-71,4.10E-73,8.81E-75,1.90E-76,4.09E-78,8.81E-80,1.90E-81,4.10E-83,32.39916013,132.529,10.499
4937,[C:1](#[C:2][C:3]#[N:4])[C:5]#[N:6],[C:1](=[C:2])([C:3]#[N:4])[C:5]#[N:6],172000000,26050000,3974000,609800,94070,14580,2269,354.3,55.52,8.725,1.375,0.2172,0.03438,0.005455,0.0008671,0.0001381,2.20E-05,3.52E-06,5.63E-07,9.01E-08,1.45E-08,2.32E-09,3.73E-10,6.00E-11,9.66E-12,1.56E-12,2.51E-13,4.05E-14,6.55E-15,1.06E-15,1.71E-16,2.77E-17,4.49E-18,7.29E-19,1.18E-19,1.92E-20,3.11E-21,5.06E-22,8.22E-23,1.34E-23,2.18E-24,3.54E-25,5.76E-26,9.39E-27,1.53E-27,2.49E-28,4.07E-29,6.64E-30,1.08E-30,1.77E-31,34.46340609,62.862,8.93
4964,[O:1]=[C:2]([C:3]#[C:4][H:7])[C:5]#[N:6],[O:1]=[C:2]([C:3]#[C:4][H:7])[N+:6]#[C-:5],356600000,94790000,25220000,6719000,1791000,478100,127700,34140,9134,2446,655.5,175.8,47.18,12.67,3.406,0.916,0.2465,0.06639,0.01789,0.004824,0.001302,0.0003514,9.49E-05,2.57E-05,6.94E-06,1.88E-06,5.08E-07,1.38E-07,3.73E-08,1.01E-08,2.74E-09,7.45E-10,2.02E-10,5.49E-11,1.49E-11,4.06E-12,1.11E-12,3.01E-13,8.19E-14,2.23E-14,6.08E-15,1.66E-15,4.52E-16,1.23E-16,3.37E-17,9.20E-18,2.52E-18,6.88E-19,1.88E-19,5.14E-20,30.87790114,44.947,4.508
5073,[C:1](#[C:2][H:5])[C:3]#[C:4][H:6],[C+:1](=[C:2]([H:5])[H:6])[C:3]#[C-:4],88720,4193,199.4,9.544,0.4593,0.02222,0.001081,5.28E-05,2.59E-06,1.28E-07,6.32E-09,3.14E-10,1.57E-11,7.84E-13,3.94E-14,1.99E-15,1.01E-16,5.11E-18,2.60E-19,1.33E-20,6.83E-22,3.52E-23,1.82E-24,9.46E-26,4.94E-27,2.59E-28,1.37E-29,7.24E-31,3.86E-32,2.07E-33,1.12E-34,6.13E-36,3.38E-37,1.88E-38,1.06E-39,6.08E-41,3.54E-42,2.10E-43,1.27E-44,7.87E-46,5.01E-47,3.28E-48,2.22E-49,1.55E-50,1.11E-51,8.27E-53,6.33E-54,4.99E-55,4.03E-56,3.33E-57,35.24631946,100.049,73.028
5206,[N:1]#[C:2][C:3]#[N:4],[N+:1](#[C-:2])[N+:4]#[C-:3],1239,46.63,1.769,0.06753,0.002593,0.0001001,3.88E-06,1.51E-07,5.91E-09,2.32E-10,9.12E-12,3.60E-13,1.42E-14,5.64E-16,2.24E-17,8.92E-19,3.56E-20,1.42E-21,5.69E-23,2.28E-24,9.15E-26,3.68E-27,1.48E-28,5.95E-30,2.40E-31,9.69E-33,3.91E-34,1.58E-35,6.40E-37,2.59E-38,1.05E-39,4.26E-41,1.73E-42,7.03E-44,2.86E-45,1.16E-46,4.72E-48,1.92E-49,7.84E-51,3.19E-52,1.30E-53,5.32E-55,2.17E-56,8.86E-58,3.62E-59,1.48E-60,6.05E-62,2.48E-63,1.01E-64,4.15E-66,34.56053789,110.469,10.052
5207,[N:1]#[C:2][C:3]#[N:4],[N+:1](#[C-:2])[C:3]#[N:4],189900000,30260000,4854000,783200,127000,20680,3381,554.5,91.24,15.05,2.489,0.4127,0.06855,0.01141,0.001902,0.0003176,5.31E-05,8.90E-06,1.49E-06,2.50E-07,4.21E-08,7.08E-09,1.19E-09,2.01E-10,3.40E-11,5.73E-12,9.69E-13,1.64E-13,2.78E-14,4.70E-15,7.98E-16,1.35E-16,2.30E-17,3.90E-18,6.63E-19,1.13E-19,1.92E-20,3.27E-21,5.57E-22,9.49E-23,1.62E-23,2.76E-24,4.72E-25,8.06E-26,1.38E-26,2.35E-27,4.03E-28,6.89E-29,1.18E-29,2.02E-30,34.17017345,61.235,8.584
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5757,[o:1]1[c:2]([H:6])[c:3]([H:7])[n:4][c:5]1[H:8],[N:4]#[C:5][H:8].[O:1]=[C:2]=[C:3]([H:6])[H:7],21460000,1531000,109700,7891,569.8,41.3,3.004,0.2193,0.01607,0.001181,8.72E-05,6.45E-06,4.79E-07,3.57E-08,2.67E-09,2.00E-10,1.50E-11,1.13E-12,8.58E-14,6.51E-15,4.95E-16,3.78E-17,2.89E-18,2.22E-19,1.71E-20,1.32E-21,1.02E-22,7.91E-24,6.15E-25,4.79E-26,3.75E-27,2.93E-28,2.30E-29,1.81E-30,1.43E-31,1.13E-32,8.96E-34,7.12E-35,5.66E-36,4.52E-37,3.61E-38,2.89E-39,2.32E-40,1.86E-41,1.50E-42,1.21E-43,9.77E-45,7.91E-46,6.41E-47,5.21E-48,38.49213326,88.141,21.055
5762,[o:1]1[c:2]([H:6])[c:3]([H:7])[n:4][c:5]1[H:8],[o+:1]1[c:2]([H:6])[c-:3][n:4]([H:7])[c:5]1[H:8],66410,4817,351.2,25.74,1.896,0.1403,0.01043,0.0007789,5.84E-05,4.40E-06,3.33E-07,2.54E-08,1.94E-09,1.49E-10,1.14E-11,8.85E-13,6.88E-14,5.37E-15,4.22E-16,3.33E-17,2.64E-18,2.10E-19,1.68E-20,1.36E-21,1.10E-22,8.98E-24,7.39E-25,6.12E-26,5.11E-27,4.31E-28,3.67E-29,3.16E-30,2.76E-31,2.43E-32,2.18E-33,1.99E-34,1.85E-35,1.75E-36,1.69E-37,1.68E-38,1.71E-39,1.78E-40,1.91E-41,2.11E-42,2.39E-43,2.78E-44,3.32E-45,4.06E-46,5.08E-47,6.49E-48,30.9123082,84.788,85.86
5764,[o:1]1[c:2]([H:6])[c:3]([H:7])[n:4][c:5]1[H:8],[O-:1][C:2](=[C:3]([N+:4]#[C:5][H:8])[H:7])[H:6],1955000000,426400000,93160000,20390000,4468000,980700,215600,47470,10470,2311,511.2,113.2,25.11,5.578,1.241,0.2763,0.06164,0.01377,0.00308,0.0006899,0.0001547,3.48E-05,7.82E-06,1.76E-06,3.97E-07,8.96E-08,2.03E-08,4.59E-09,1.04E-09,2.36E-10,5.36E-11,1.22E-11,2.77E-12,6.32E-13,1.44E-13,3.30E-14,7.54E-15,1.73E-15,3.96E-16,9.07E-17,2.08E-17,4.79E-18,1.10E-18,2.54E-19,5.85E-20,1.35E-20,3.11E-21,7.20E-22,1.66E-22,3.85E-23,34.011652,51.181,9.912
5766,[o:1]1[c:2]([H:6])[c:3]([H:7])[n:4][c:5]1[H:8],[o+:1]1[c:2]([H:6])[c:3]([H:7])[n:4]([H:8])[c-:5]1,1416000,169600,20420,2470,300,36.61,4.485,0.5517,0.06813,0.008445,0.001051,0.0001312,1.65E-05,2.07E-06,2.61E-07,3.31E-08,4.21E-09,5.37E-10,6.87E-11,8.83E-12,1.14E-12,1.48E-13,1.92E-14,2.51E-15,3.29E-16,4.33E-17,5.74E-18,7.64E-19,1.02E-19,1.38E-20,1.87E-21,2.54E-22,3.50E-23,4.85E-24,6.78E-25,9.58E-26,1.37E-26,1.98E-27,2.90E-28,4.32E-29,6.53E-30,1.01E-30,1.58E-31,2.54E-32,4.18E-33,7.04E-34,1.22E-34,2.15E-35,3.91E-36,7.28E-37,30.39985279,68.862,54.868
5843,[O:1]=[C:2]([C:3]#[N:4])[H:5],[O:1]=[C:2]([N+:4]#[C-:3])[H:5],724200000,203200000,57060000,16040000,4512000,1270000,358100,101000,28510,8055,2278,644.5,182.5,51.73,14.67,4.164,1.183,0.3362,0.0956,0.02721,0.007748,0.002208,0.0006294,0.0001796,5.13E-05,1.46E-05,4.18E-06,1.20E-06,3.42E-07,9.79E-08,2.80E-08,8.03E-09,2.30E-09,6.60E-10,1.89E-10,5.44E-11,1.56E-11,4.49E-12,1.29E-12,3.71E-13,1.07E-13,3.07E-14,8.84E-15,2.55E-15,7.33E-16,2.11E-16,6.10E-17,1.76E-17,5.07E-18,1.47E-18,31.11809034,43.094,4.608
5844,[O:1]=[C:2]([C:3]#[N:4])[H:5],[O+:1](=[C-:2][H:5])[C:3]#[N:4],167.9,7.401,0.327,0.01448,0.0006427,2.86E-05,1.27E-06,5.69E-08,2.54E-09,1.14E-10,5.12E-12,2.30E-13,1.04E-14,4.68E-16,2.12E-17,9.58E-19,4.34E-20,1.97E-21,8.96E-23,4.08E-24,1.86E-25,8.48E-27,3.88E-28,1.77E-29,8.12E-31,3.73E-32,1.71E-33,7.86E-35,3.62E-36,1.67E-37,7.69E-39,3.55E-40,1.64E-41,7.59E-43,3.51E-44,1.63E-45,7.56E-47,3.51E-48,1.63E-49,7.61E-51,3.55E-52,1.65E-53,7.73E-55,3.61E-56,1.69E-57,7.92E-59,3.72E-60,1.75E-61,8.21E-63,3.86E-64,31.51237871,105.973,9.908
6038,[O-:1][C:2](=[C:3]([N+:4]#[N:5])[H:7])[H:6],[O:1]=[C:2]([C:3]#[N+:4][N-:5][H:7])[H:6],31560,2429,187.8,14.59,1.138,0.08911,0.007005,0.0005527,4.38E-05,3.48E-06,2.77E-07,2.21E-08,1.77E-09,1.42E-10,1.14E-11,9.23E-13,7.46E-14,6.04E-15,4.90E-16,3.99E-17,3.25E-18,2.65E-19,2.17E-20,1.78E-21,1.46E-22,1.20E-23,9.88E-25,8.15E-26,6.74E-27,5.58E-28,4.63E-29,3.85E-30,3.20E-31,2.67E-32,2.23E-33,1.87E-34,1.57E-35,1.32E-36,1.11E-37,9.37E-39,7.93E-40,6.73E-41,5.73E-42,4.89E-43,4.18E-44,3.59E-45,3.09E-46,2.67E-47,2.32E-48,2.02E-49,31.51711074,85.887,16.288
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6337,[O:1]=[c:2]1[o:3][c:4]([H:8])[c:5]([H:9])[c:6]([H:10])[c:7]1[H:11],[H:10][H:11].[O:1]=[c:2]1[o:3][c:4]([H:8])[c:5]([H:9])[c:6]#[c:7]1,95.05,3.051,0.09851,0.003199,0.0001045,3.43E-06,1.13E-07,3.76E-09,1.25E-10,4.20E-12,1.41E-13,4.77E-15,1.62E-16,5.52E-18,1.89E-19,6.48E-21,2.23E-22,7.72E-24,2.68E-25,9.32E-27,3.26E-28,1.14E-29,4.00E-31,1.41E-32,4.98E-34,1.77E-35,6.27E-37,2.23E-38,7.97E-40,2.85E-41,1.02E-42,3.68E-44,1.33E-45,4.80E-47,1.74E-48,6.31E-50,2.30E-51,8.37E-53,3.06E-54,1.12E-55,4.12E-57,1.52E-58,5.59E-60,2.07E-61,7.66E-63,2.85E-64,1.06E-65,3.96E-67,1.48E-68,5.56E-70,32.81336631,114.946,23.151
6346,[O:1]=[c:2]1[o:3][c:4]([H:8])[c:5]([H:9])[c:6]([H:10])[c:7]1[H:11],[O+:1]#[C-:2].[o:3]1[c:4]([H:8])[c:5]([H:9])[c:6]([H:10])[c:7]1[H:11],169100,12720,959.6,72.55,5.498,0.4176,0.03179,0.002425,0.0001854,1.42E-05,1.09E-06,8.40E-08,6.47E-09,5.00E-10,3.87E-11,3.00E-12,2.33E-13,1.82E-14,1.42E-15,1.11E-16,8.67E-18,6.79E-19,5.33E-20,4.20E-21,3.31E-22,2.61E-23,2.06E-24,1.63E-25,1.29E-26,1.03E-27,8.16E-29,6.49E-30,5.17E-31,4.13E-32,3.30E-33,2.64E-34,2.12E-35,1.70E-36,1.36E-37,1.10E-38,8.82E-40,7.11E-41,5.74E-42,4.64E-43,3.75E-44,3.04E-45,2.46E-46,2.00E-47,1.62E-48,1.32E-49,33.6741289,87.342,12.502
6535,[O:1]=[c:2]1[n:3]([H:8])[n:4][c:5]([H:9])[c:6]([H:10])[n:7]1,[O:1]=[c:2]1[n-:3][n:4]([H:8])[c+:5]([H:9])[c:6]([H:10])[n:7]1,3725000,497200,66780,9023,1226,167.6,23.02,3.18,0.4417,0.06166,0.008654,0.001221,0.0001732,2.47E-05,3.55E-06,5.12E-07,7.43E-08,1.09E-08,1.60E-09,2.37E-10,3.53E-11,5.32E-12,8.09E-13,1.24E-13,1.93E-14,3.03E-15,4.84E-16,7.83E-17,1.29E-17,2.17E-18,3.73E-19,6.58E-20,1.19E-20,2.23E-21,4.30E-22,8.58E-23,1.77E-23,3.80E-24,8.43E-25,1.93E-25,4.57E-26,1.11E-26,2.78E-27,7.12E-28,1.86E-28,4.95E-29,1.34E-29,3.68E-30,1.02E-30,2.88E-31,27.98167799,60.969,189.821
6539,[O:1]=[c:2]1[n:3]([H:8])[n:4][c:5]([H:9])[c:6]([H:10])[n:7]1,[O:1]=[c:2]1[n:3][n:4][c:5]([H:9])[c:6]([H:10])[n:7]1[H:8],472700,55240,6495,768.5,91.44,10.94,1.316,0.1591,0.01934,0.002361,0.0002896,3.57E-05,4.42E-06,5.50E-07,6.87E-08,8.62E-09,1.09E-09,1.38E-10,1.75E-11,2.25E-12,2.89E-13,3.74E-14,4.87E-15,6.39E-16,8.44E-17,1.12E-17,1.51E-18,2.05E-19,2.81E-20,3.90E-21,5.49E-22,7.86E-23,1.15E-23,1.71E-24,2.60E-25,4.07E-26,6.56E-27,1.09E-27,1.89E-28,3.37E-29,6.25E-30,1.20E-30,2.38E-31,4.88E-32,1.03E-32,2.23E-33,4.93E-34,1.11E-34,2.55E-35,5.94E-36,28.0053395,67.142,130.532
7265,[N:1]#[C:2][c:3]1[n:4][c:5]([H:8])[c:6]([H:9])[n:7]1[H:10],[N+:1](#[C-:2])[c:3]1[n:4][c:5]([H:8])[c:6]([H:9])[n:7]1[H:10],26010000,4985000,956700,183800,35360,6811,1313,253.5,48.98,9.473,1.834,0.3554,0.06892,0.01338,0.002599,0.0005052,9.83E-05,1.91E-05,3.73E-06,7.26E-07,1.42E-07,2.77E-08,5.40E-09,1.06E-09,2.06E-10,4.03E-11,7.89E-12,1.55E-12,3.03E-13,5.93E-14,1.16E-14,2.28E-15,4.48E-16,8.78E-17,1.73E-17,3.39E-18,6.66E-19,1.31E-19,2.58E-20,5.07E-21,9.98E-22,1.97E-22,3.87E-23,7.63E-24,1.51E-24,2.97E-25,5.86E-26,1.16E-26,2.28E-27,4.51E-28,31.0617773,56.115,4.479
7268,[N:1]#[C:2][c:3]1[n:4][c:5]([H:8])[c:6]([H:9])[n:7]1[H:10],[C:5](#[C:6][H:9])[H:8].[N+:1](#[C-:2])[N:7]([C:3]#[N:4])[H:10],8.10E-05,3.63E-07,1.64E-09,7.40E-12,3.36E-14,1.53E-16,7.01E-19,3.22E-21,1.49E-23,6.87E-26,3.19E-28,1.49E-30,6.95E-33,3.26E-35,1.53E-37,7.24E-40,3.43E-42,1.63E-44,7.76E-47,3.71E-49,1.78E-51,8.54E-54,4.12E-56,1.99E-58,9.63E-61,4.68E-63,2.28E-65,1.11E-67,5.44E-70,2.67E-72,1.31E-74,6.45E-77,3.19E-79,1.58E-81,7.81E-84,3.88E-86,1.93E-88,9.63E-91,4.81E-93,2.41E-95,1.21E-97,6.06E-100,3.05E-102,1.54E-104,7.76E-107,3.92E-109,1.99E-111,1.01E-113,5.12E-116,2.61E-118,36.1177551,183.212,20.242
7657,[N:1]#[C:2][c:3]1[c:4]([H:8])[o:5][c:6]([H:9])[c:7]1[H:10],[N+:1](#[C-:2])[c:3]1[c:4]([H:8])[o:5][c:6]([H:9])[c:7]1[H:10],12970000,2234000,385300,66550,11510,1993,345.5,59.97,10.42,1.813,0.3156,0.055,0.009594,0.001675,0.0002927,5.12E-05,8.96E-06,1.57E-06,2.75E-07,4.82E-08,8.46E-09,1.49E-09,2.61E-10,4.59E-11,8.07E-12,1.42E-12,2.50E-13,4.40E-14,7.76E-15,1.37E-15,2.42E-16,4.26E-17,7.53E-18,1.33E-18,2.35E-19,4.16E-20,7.35E-21,1.30E-21,2.30E-22,4.08E-23,7.22E-24,1.28E-24,2.27E-25,4.03E-26,7.14E-27,1.27E-27,2.25E-28,4.00E-29,7.11E-30,1.26E-30,31.27333293,59.746,4.67
8226,[N:1]#[C:2][C:3](=[C:4]([O-:5])[H:8])[N+:7]#[N:6],[N+:1](#[C-:2])[C:3](=[C:4]([O-:5])[H:8])[N+:7]#[N:6],101100000,21860000,4729000,1025000,222300,48290,10500,2286,498,108.6,23.71,5.181,1.133,0.2479,0.05429,0.0119,0.002609,0.0005724,0.0001257,2.76E-05,6.07E-06,1.33E-06,2.93E-07,6.46E-08,1.42E-08,3.13E-09,6.90E-10,1.52E-10,3.36E-11,7.40E-12,1.63E-12,3.61E-13,7.97E-14,1.76E-14,3.89E-15,8.60E-16,1.90E-16,4.21E-17,9.31E-18,2.06E-18,4.56E-19,1.01E-19,2.24E-20,4.96E-21,1.10E-21,2.44E-22,5.41E-23,1.20E-23,2.67E-24,5.92E-25,31.40561945,52.029,3.87
9009,[N:1]#[C:2][c:3]1[c:4]([H:8])[n:5]([H:9])[n:6][n:7]1,[N:1]#[C:2][c:3]1[c:4]([H:8])[n:5][n:6]([H:9])[n:7]1,333600000,77930000,18310000,4322000,1026000,244500,58540,14080,3399,824.2,200.6,49.02,12.03,2.961,0.7319,0.1816,0.04524,0.01131,0.002841,0.0007163,0.0001814,4.62E-05,1.18E-05,3.03E-06,7.83E-07,2.04E-07,5.32E-08,1.40E-08,3.72E-09,9.94E-10,2.68E-10,7.30E-11,2.01E-11,5.61E-12,1.59E-12,4.55E-13,1.33E-13,3.94E-14,1.20E-14,3.71E-15,1.18E-15,3.85E-16,1.29E-16,4.44E-17,1.57E-17,5.72E-18,2.14E-18,8.18E-19,3.21E-19,1.29E-19,29.58063867,45.057,76.818
9010,[N:1]#[C:2][c:3]1[c:4]([H:8])[n:5]([H:9])[n:6][n:7]1,[N+:1](#[C-:2])[c:3]1[c:4]([H:8])[n:5]([H:9])[n:6][n:7]1,15330000,2707000,478700,84780,15030,2669,474.6,84.47,15.05,2.685,0.4793,0.08567,0.01533,0.002744,0.0004918,8.82E-05,1.58E-05,2.84E-06,5.11E-07,9.19E-08,1.66E-08,2.98E-09,5.37E-10,9.69E-11,1.75E-11,3.16E-12,5.70E-13,1.03E-13,1.86E-14,3.37E-15,6.10E-16,1.10E-16,2.00E-17,3.63E-18,6.57E-19,1.19E-19,2.16E-20,3.93E-21,7.14E-22,1.30E-22,2.36E-23,4.29E-24,7.80E-25,1.42E-25,2.58E-26,4.71E-27,8.57E-28,1.56E-28,2.85E-29,5.20E-30,31.21648261,58.871,4.832
9179,[O:1]=[c:2]1[c:3]([H:8])[c:4]([H:9])[n:5]([H:10])[c:6]([H:11])[n:7]1,[O:1]=[c:2]1[c:3]([H:8])[c:4]([H:9])[n+:5]([H:10])[c-:6][n:7]1[H:11],1414000,167200,19890,2378,285.8,34.52,4.191,0.5114,0.06271,0.007729,0.0009573,0.0001192,1.49E-05,1.88E-06,2.37E-07,3.02E-08,3.86E-09,4.97E-10,6.44E-11,8.39E-12,1.10E-12,1.46E-13,1.95E-14,2.63E-15,3.59E-16,4.95E-17,6.91E-18,9.80E-19,1.41E-19,2.08E-20,3.12E-21,4.80E-22,7.59E-23,1.24E-23,2.09E-24,3.65E-25,6.61E-26,1.25E-26,2.44E-27,4.94E-28,1.04E-28,2.24E-29,4.99E-30,1.14E-30,2.65E-31,6.31E-32,1.53E-32,3.74E-33,9.30E-34,2.34E-34,28.15100468,65.362,190.91
9186,[O:1]=[c:2]1[c:3]([H:8])[c:4]([H:9])[n:5]([H:10])[c:6]([H:11])[n:7]1,[H:8][H:9].[O:1]=[c:2]1[c:3]#[c:4][n:5]([H:10])[c:6]([H:11])[n:7]1,991.7,38.64,1.514,0.05969,0.002366,9.43E-05,3.78E-06,1.52E-07,6.16E-09,2.50E-10,1.02E-11,4.20E-13,1.73E-14,7.16E-16,2.98E-17,1.24E-18,5.20E-20,2.18E-21,9.21E-23,3.89E-24,1.65E-25,7.03E-27,3.00E-28,1.29E-29,5.52E-31,2.38E-32,1.03E-33,4.44E-35,1.93E-36,8.37E-38,3.65E-39,1.59E-40,6.97E-42,3.06E-43,1.34E-44,5.92E-46,2.61E-47,1.16E-48,5.12E-50,2.27E-51,1.01E-52,4.50E-54,2.01E-55,8.96E-57,4.01E-58,1.80E-59,8.08E-61,3.63E-62,1.64E-63,7.39E-65,33.49123738,108.29,22.357
9369,[C:1](#[C:2][c:3]1[c:4]([H:9])[o:5][n:6][c:7]1[H:10])[H:8],[C:1](#[C:2][C:3]#[C:4][H:9])[H:8].[O-:5][N+:6]#[C:7][H:10],419400,28050,1879,126.1,8.474,0.5708,0.03852,0.002605,0.0001765,1.20E-05,8.16E-07,5.57E-08,3.81E-09,2.61E-10,1.79E-11,1.23E-12,8.52E-14,5.89E-15,4.09E-16,2.84E-17,1.98E-18,1.38E-19,9.67E-21,6.79E-22,4.77E-23,3.36E-24,2.37E-25,1.68E-26,1.19E-27,8.46E-29,6.03E-30,4.30E-31,3.07E-32,2.20E-33,1.58E-34,1.14E-35,8.18E-37,5.90E-38,4.26E-39,3.09E-40,2.24E-41,1.63E-42,1.18E-43,8.62E-45,6.29E-46,4.60E-47,3.36E-48,2.47E-49,1.81E-50,1.33E-51,35.4780021,91.219,16.587
9520,[C:1](#[C:2][C:3]#[C:4][C@@:5]1([H:9])[C:6]([H:10])([H:11])[O:7]1)[H:8],[C:1](=[C:2]=[C:3]=[C:4]=[C:5]1[C:6]([H:10])([H:11])[O:7]1)([H:8])[H:9],15270,1483,144.8,14.22,1.404,0.1393,0.01389,0.001391,0.0001399,1.41E-05,1.43E-06,1.46E-07,1.49E-08,1.52E-09,1.57E-10,1.61E-11,1.67E-12,1.73E-13,1.80E-14,1.88E-15,1.97E-16,2.07E-17,2.18E-18,2.30E-19,2.44E-20,2.60E-21,2.78E-22,2.98E-23,3.21E-24,3.47E-25,3.77E-26,4.11E-27,4.52E-28,4.99E-29,5.55E-30,6.22E-31,7.03E-32,8.01E-33,9.24E-34,1.08E-34,1.27E-35,1.53E-36,1.87E-37,2.33E-38,2.96E-39,3.86E-40,5.17E-41,7.09E-42,1.00E-42,1.45E-43,27.93556031,76.413,43.463
9524,[C:1](#[C:2][C:3]#[C:4][C@@:5]1([H:9])[C:6]([H:10])([H:11])[O:7]1)[H:8],[C:1](#[C:2][C:3](=[C:4]=[C:5]1[C:6]([H:10])([H:11])[O:7]1)[H:9])[H:8],729.1,47.89,3.159,0.2092,0.01391,0.0009275,6.21E-05,4.17E-06,2.80E-07,1.89E-08,1.28E-09,8.68E-11,5.90E-12,4.01E-13,2.74E-14,1.87E-15,1.28E-16,8.77E-18,6.02E-19,4.14E-20,2.85E-21,1.96E-22,1.35E-23,9.33E-25,6.45E-26,4.46E-27,3.09E-28,2.14E-29,1.49E-30,1.03E-31,7.16E-33,4.98E-34,3.47E-35,2.42E-36,1.69E-37,1.18E-38,8.21E-40,5.74E-41,4.01E-42,2.81E-43,1.97E-44,1.38E-45,9.68E-47,6.80E-48,4.78E-49,3.36E-50,2.37E-51,1.67E-52,1.18E-53,8.30E-55,29.4102018,91.893,9.492
9998,[C:1](#[C:2][c:3]1[c:4]([H:9])[n:5][n:6][n:7]1[H:10])[H:8],[C:1](#[C:2][c:3]1[c:4]([H:9])[n:5][n:6]([H:10])[n:7]1)[H:8],415200000,101700000,25060000,6205000,1544000,385700,96800,24390,6171,1567,399.6,102.3,26.26,6.77,1.751,0.4548,0.1185,0.03101,0.008145,0.002148,0.0005687,0.0001513,4.04E-05,1.09E-05,2.93E-06,7.94E-07,2.17E-07,5.96E-08,1.65E-08,4.59E-09,1.29E-09,3.66E-10,1.05E-10,3.04E-11,8.91E-12,2.65E-12,8.01E-13,2.46E-13,7.71E-14,2.47E-14,8.07E-15,2.70E-15,9.28E-16,3.27E-16,1.19E-16,4.41E-17,1.68E-17,6.59E-18,2.64E-18,1.08E-18,29.52998939,43.67,71.089
10265,[C:1](#[C:2][c:3]1[c:4]([H:9])[n:5]([H:10])[n:6][c:7]1[H:11])[H:8],[C:1](#[C:2][c:3]1[c+:4]([H:9])[n:5]([H:10])[n:6]([H:11])[c-:7]1)[H:8],228100,21840,2100,202.9,19.68,1.917,0.1875,0.01841,0.001814,0.0001794,1.78E-05,1.77E-06,1.77E-07,1.77E-08,1.78E-09,1.80E-10,1.82E-11,1.85E-12,1.88E-13,1.92E-14,1.97E-15,2.03E-16,2.09E-17,2.16E-18,2.25E-19,2.34E-20,2.45E-21,2.57E-22,2.71E-23,2.87E-24,3.06E-25,3.27E-26,3.51E-27,3.79E-28,4.11E-29,4.49E-30,4.94E-31,5.47E-32,6.10E-33,6.86E-34,7.78E-35,8.91E-36,1.03E-36,1.21E-37,1.43E-38,1.72E-39,2.09E-40,2.58E-41,3.24E-42,4.14E-43,30.9913965,77.355,36.341
10839,[C:1](#[C:2][C@@:3]1([H:9])[N:4]([H:10])[C@:5]1([C:6]#[N:7])[H:11])[H:8],[C:1](=[C:2]=[C:3]1[N:4]([H:10])[C@:5]1([C:6]#[N:7])[H:11])([H:8])[H:9],1651,111,7.491,0.508,0.03458,0.002363,0.0001621,1.12E-05,7.69E-07,5.32E-08,3.69E-09,2.57E-10,1.79E-11,1.25E-12,8.75E-14,6.14E-15,4.31E-16,3.03E-17,2.14E-18,1.51E-19,1.06E-20,7.53E-22,5.34E-23,3.79E-24,2.69E-25,1.91E-26,1.36E-27,9.70E-29,6.92E-30,4.94E-31,3.53E-32,2.53E-33,1.81E-34,1.30E-35,9.34E-37,6.71E-38,4.83E-39,3.48E-40,2.51E-41,1.81E-42,1.31E-43,9.48E-45,6.87E-46,4.98E-47,3.62E-48,2.63E-49,1.92E-50,1.40E-51,1.02E-52,7.47E-54,29.94750911,90.934,11.109
10840,[C:1](#[C:2][C@@:3]1([H:9])[N:4]([H:10])[C@:5]1([C:6]#[N:7])[H:11])[H:8],[C:1](#[C:2][C@@:3]1([H:9])[N:4]([H:10])[C:5]1=[C:6]=[N:7][H:11])[H:8],32.7,1.364,0.05716,0.002406,0.0001016,4.31E-06,1.84E-07,7.84E-09,3.36E-10,1.44E-11,6.22E-13,2.69E-14,1.17E-15,5.06E-17,2.20E-18,9.60E-20,4.20E-21,1.84E-22,8.06E-24,3.54E-25,1.56E-26,6.87E-28,3.03E-29,1.34E-30,5.94E-32,2.63E-33,1.17E-34,5.20E-36,2.32E-37,1.03E-38,4.61E-40,2.06E-41,9.22E-43,4.13E-44,1.85E-45,8.33E-47,3.75E-48,1.69E-49,7.61E-51,3.44E-52,1.56E-53,7.04E-55,3.19E-56,1.45E-57,6.59E-59,3.00E-60,1.37E-61,6.26E-63,2.86E-64,1.31E-65,30.06638732,107.166,12.889
10845,[C:1](#[C:2][C@@:3]1([H:9])[N:4]([H:10])[C@:5]1([C:6]#[N:7])[H:11])[H:8],[C:1](#[C:2][C@@:3]1([H:9])[N:4]([H:10])[C@:5]1([N+:7]#[C-:6])[H:11])[H:8],6142000,1051000,180200,30930,5317,915.1,157.7,27.21,4.699,0.8126,0.1407,0.02438,0.004229,0.0007343,0.0001276,2.22E-05,3.87E-06,6.73E-07,1.17E-07,2.05E-08,3.58E-09,6.26E-10,1.09E-10,1.92E-11,3.35E-12,5.88E-13,1.03E-13,1.81E-14,3.18E-15,5.58E-16,9.80E-17,1.72E-17,3.03E-18,5.34E-19,9.41E-20,1.66E-20,2.92E-21,5.16E-22,9.10E-23,1.61E-23,2.84E-24,5.01E-25,8.86E-26,1.57E-26,2.77E-27,4.91E-28,8.69E-29,1.54E-29,2.73E-30,4.84E-31,30.54554333,59.894,5.411
11506,[N:1](=[c:2]1/[c:3]([H:9])[n:4][c:5]([H:10])[c:6]([H:11])[o:7]1)\[H:8],[n:1]1([H:8])[c:2](=[O:7])[c:3]([H:9])[n:4][c:5]([H:10])[c:6]1[H:11],4524,298,19.67,1.301,0.08622,0.005726,0.0003811,2.54E-05,1.70E-06,1.14E-07,7.63E-09,5.12E-10,3.45E-11,2.33E-12,1.57E-13,1.06E-14,7.21E-16,4.89E-17,3.33E-18,2.26E-19,1.54E-20,1.05E-21,7.21E-23,4.94E-24,3.39E-25,2.32E-26,1.60E-27,1.10E-28,7.58E-30,5.23E-31,3.61E-32,2.50E-33,1.73E-34,1.20E-35,8.31E-37,5.77E-38,4.01E-39,2.79E-40,1.94E-41,1.36E-42,9.46E-44,6.61E-45,4.62E-46,3.23E-47,2.27E-48,1.59E-49,1.11E-50,7.83E-52,5.50E-53,3.87E-54,31.30529442,92.123,10.549
11747,[C:1](#[C:2][c:3]1[c:4]([H:9])[c:5]([H:10])[n:6][n:7]1[H:11])[H:8],[C:1](#[C:2][c:3]1[c:4]([H:9])[c:5]([H:10])[n:6]([H:11])[n:7]1)[H:8],357600000,85780000,20690000,5013000,1221000,298700,73420,18120,4490,1117,279,69.96,17.61,4.448,1.128,0.2871,0.07335,0.01881,0.004845,0.001253,0.0003254,8.49E-05,2.22E-05,5.86E-06,1.55E-06,4.13E-07,1.11E-07,2.98E-08,8.10E-09,2.22E-09,6.12E-10,1.70E-10,4.80E-11,1.37E-11,3.94E-12,1.15E-12,3.42E-13,1.03E-13,3.18E-14,1.00E-14,3.22E-15,1.06E-15,3.58E-16,1.24E-16,4.41E-17,1.61E-17,6.03E-18,2.32E-18,9.11E-19,3.66E-19,29.52277674,44.318,72.171
11760,[C:1](#[C:2][c:3]1[c:4]([H:9])[c:5]([H:10])[n:6][n:7]1[H:11])[H:8],[C-:1]#[C:2][c:3]1[c:4]([H:9])[c+:5]([H:10])[n:6]([H:8])[n:7]1[H:11],0.04677,0.0009392,1.90E-05,3.86E-07,7.90E-09,1.63E-10,3.37E-12,7.00E-14,1.46E-15,3.07E-17,6.49E-19,1.37E-20,2.93E-22,6.26E-24,1.34E-25,2.90E-27,6.27E-29,1.37E-30,2.98E-32,6.55E-34,1.45E-35,3.21E-37,7.15E-39,1.61E-40,3.63E-42,8.26E-44,1.89E-45,4.39E-47,1.03E-48,2.43E-50,5.83E-52,1.42E-53,3.52E-55,8.93E-57,2.32E-58,6.20E-60,1.71E-61,4.88E-63,1.45E-64,4.48E-66,1.44E-67,4.80E-69,1.66E-70,5.95E-72,2.19E-73,8.28E-75,3.20E-76,1.26E-77,5.02E-79,2.03E-80,27.12766751,127.716,132.97