7362
 OpenBabel05082101303D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.1661    0.9963    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    0.3771   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.2928    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -0.3488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    0.9535   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6671   -0.5269    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -2.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9971   -0.6739   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.9122   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.5818    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7362

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.06
2 -0.57
3 0.05
4 -0.15
5 -0.15
6 -0.01
7 0.59
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001CC200000002

>  <PUBCHEM_MMFF94_ENERGY>
2.057

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18343861134659136896
16714656 1 18412265042693580999
20096714 4 18265896856502844050
21040471 1 18266741281459336737
23552423 10 18261116223122151086
29004967 10 18041007257899569307
369184 2 16081364172157163608
5460574 1 9223234043892805090

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.8
1.14
0.59
1.29
0.01
0
-0.21
0
-0.3
0
-0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
274.371

>  <PUBCHEM_SHAPE_VOLUME>
77

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
