135413565
  -OEChem-09052306113D

 51 55  0     0  0  0  0  0  0999 V2000
    2.4609   -3.0320   -1.0841 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -2.8282   -0.1223 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.0998    1.0182 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.9349    0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758    3.2865    0.9597 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.1901   -0.1923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127   -2.7549    0.8161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    0.1174   -2.7131 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    2.2222    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    1.8348   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.9573   -0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387    3.5216    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8681    2.1452    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5178    1.3552   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.1497    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -0.6741   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    0.9611    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1450    3.1446    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629    4.0197    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4392   -1.5602    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254   -0.3165    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.9997   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571    0.9047   -2.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.1579    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -0.6537   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951   -0.8919    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -2.3372   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528   -3.5854    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -2.2238   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -2.9355   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8107   -4.8294    2.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    0.3347   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    3.5085   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    5.0372    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8106   -0.9936    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3385   -1.8651   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    5.0452    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214    1.6999    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.5094   -2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2777    0.4193    2.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -0.8235    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.8786    1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719   -1.2744   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4173   -3.2911    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -0.3378    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8675   -3.0231    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4567   -3.8940    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -3.9694   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5064   -5.4459    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -5.4380    2.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -4.5664    2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 28  1  0  0  0  0
  7 44  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135413565

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
30
12
32
55
9
36
62
39
7
41
40
60
22
61
44
42
58
47
35
56
51
21
34
15
33
53
49
16
17
54
29
20
37
4
46
38
28
14
26
48
10
24
11
6
8
31
23
25
18
43
13
45
52
5
19
27
3
57
50
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.19
12 -0.15
13 0.29
14 -0.15
15 -0.14
16 -0.14
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 0.41
21 -0.15
22 0.23
23 0.16
24 0.14
25 0.16
26 -0.15
27 0.19
28 0.27
29 0.19
3 0.3
30 -0.15
32 0.15
33 0.15
34 0.15
37 0.27
38 0.27
39 0.15
4 0.03
43 0.15
44 0.36
45 0.15
48 0.15
5 -0.71
6 -0.57
7 -0.9
8 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 donor
1 4 donor
1 5 acceptor
1 7 cation
1 7 donor
1 8 acceptor
3 4 6 17 cation
5 3 5 9 12 13 rings
5 4 6 17 21 22 rings
6 21 22 26 27 29 30 rings
6 8 11 15 16 23 25 rings
6 9 10 12 14 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
08123F3D00000001

> <PUBCHEM_MMFF94_ENERGY>
63.0245

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.096

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18131355207345893022
10838868 158 18125178047388594062
10928967 22 18131354115521769518
11135926 11 18125149691761142140
11387372 6 18260842501368337059
117089 54 18411145748431316915
11756154 5 18409162216912707690
11796584 16 17968359217881402041
12107183 9 18130517332146215033
12342043 65 18116153449552658755
12422481 6 17059785424788463485
12623949 98 17612039570267261243
13544653 18 18341890753956309420
1361 87 18334289864559631431
13947930 73 18262504992181426550
14429380 30 18412544271877376886
14866123 147 18269277851149642761
14950920 106 17987814041395985771
15510800 12 18335410314095056939
16628084 112 17402040103345875013
17138139 8 17821445738590417778
19246450 95 18053690000969421425
19304144 158 17679006334589290244
19315092 285 16772367708215595681
19319366 153 18054503888292272588
21033650 10 16805875204892626373
21196832 93 18261401078686692086
21315759 227 18334005086372930502
21796203 349 17988375865645500942
23424784 1240 18191026909696139395
23559900 14 18338221730920419837
25025965 108 17699258011744249646
2747138 104 18343018875078240130
2835820 90 17824547598294812979
314194 84 18201428229211891124
329604 57 18410576146269094100
3421961 26 18342735273075093424
4073 2 18196370321854092704
4394409 98 16814577658884690395
4435113 14 17825114959179504411
4461854 278 15738278400803067531
4616759 239 17127025930216522930
46194498 28 17822848822137276589
463206 1 18341890805242449550
484985 159 18262241006769805953
5104073 3 17914885449591599800
5309563 4 18342173367019796887
5486654 36 18343302522654709873
57676310 184 18042422372526486387
613672 6 18267561611607380489
6371380 46 18335979775972961133
6431902 208 18341888542163839246
6673363 416 18201444624626677644
6700243 42 17386270095741282909
7970288 3 18411139142771239123
8863177 126 18262801907702261859
9980921 52 17698149988145446543

> <PUBCHEM_SHAPE_MULTIPOLES>
593.53
14.98
5.96
1.61
7.52
0.91
0.59
20.48
-0.11
-1.8
-3.18
-3.04
0.68
4.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1332.269

> <PUBCHEM_SHAPE_VOLUME>
317.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
