667493
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.9707    0.6517   -0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.5789   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    1.2553   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883   -1.0285    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    0.9735    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -0.2930    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417    0.2803    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -1.4133    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    2.1528   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    2.2306   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4728   -0.5417    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523    1.8502   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.7709    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    2.7700   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -1.7658    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
667493

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.38
10 0.37
11 0.15
15 0.37
2 -0.57
3 -0.54
4 -0.49
5 -0.03
6 -0.14
7 0.5
8 0.62
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
000A2F6500000001

>  <PUBCHEM_MMFF94_ENERGY>
12.5182

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410009944329201349
16945 1 18338517434948890149
18185500 45 17979356356740280439
21040471 1 18194402427214415296
23552423 10 18411981321802357005
23552449 1 17114661276957541324
241688 4 17546165207851656104
2748010 2 18265622154636766277
29004967 10 18192432970092463163

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.23
3
2.37
0.6
2.24
0.93
0
-1.58
0
-1.35
0
0.03
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
342.539

>  <PUBCHEM_SHAPE_VOLUME>
104.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
