12232
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.0048   -0.8553   -0.2190 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -0.8555    0.2190 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    0.8555    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619    0.8553   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0782    1.5504   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536    0.9258    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    1.1468    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    1.5503    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    0.9253   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480    1.1467   -1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12232

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
3 0.23
4 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
00002FC800000005

>  <PUBCHEM_MMFF94_ENERGY>
5.0396

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.15

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223227425316624902
16714656 1 17834971041165422348
20096714 4 18338517430590580363
21015797 1 9295024456563141351
24536 1 18410566288570076195
5943 1 15013476298245185399

>  <PUBCHEM_SHAPE_MULTIPOLES>
90.02
2.18
1.38
0.69
0
0.01
0
0.44
0
0
0
0
-0.04
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
124.348

>  <PUBCHEM_SHAPE_VOLUME>
71.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
