519382
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1440    1.0285   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    1.1711    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4361    0.8669   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3098   -0.1159    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -0.3176   -1.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.5677   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -1.3489    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    2.1569    1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.8676   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.0806    1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -2.6423    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   -0.5583    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332    0.0372   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -0.6581   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    1.7465   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    0.6494    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.1115   -2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344   -0.4910   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.3238   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -1.9764    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    1.6575    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    2.6310    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941    2.9739    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    2.1629   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    1.2767   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    2.7988   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    1.1389    1.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7532   -0.3330    2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -3.3614    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.5364    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -3.0866    0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -1.6450    0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.3445    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -0.6589   -1.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273   -0.1650   -2.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.6908   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
519382

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
13
5
15
11
7
14
6
10
16
4
12
2
8
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
12 0.06
13 0.45
14 0.06
2 0.14
4 -0.28
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0007ECD60000000D

>  <PUBCHEM_MMFF94_ENERGY>
32.7925

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340198683054728319
10702982 57 17627249856931329409
12423570 1 11174453552095824520
13024252 1 13912610518899167121
13299463 15 17561088007560855494
14817 1 14361254792451538666
15775835 57 17748826306510073412
16945 1 17917706885852431329
17134986 127 17693385438261046505
17775402 16 18188193390552300589
17834069 17 16154860975381569486
17954114 43 17333948455742494885
18534176 82 18340217400474738022
19837323 101 18265353762225430378
20511035 2 16898170714698287721
22344851 262 17177400024560695593
22802520 49 18270138819797712238
23402539 116 18339913892220775558
23419403 2 17548700041747043137
23552423 10 18047456847295837243
23557571 272 18196103354949795182
23559900 14 18271506638797159442
2748010 2 17037242460123055667
353137 74 18408882931983526869
430814 3 17838351682748825945
4369600 1 18339062887226607651
5084963 1 18122047724518598594
535629 181 18114761415680298526
576247 118 17911259508560194619
81228 2 18131070420136962105

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.56
2.29
1.52
1.37
0.43
0.04
-0.46
1.22
-0.82
-0.5
0.27
-0.09
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.912

>  <PUBCHEM_SHAPE_VOLUME>
167.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
