12662
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.3407   -0.3900    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -2.5736    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3610    0.3157   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.9704   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376    1.3299   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.9789   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853    0.7783    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    1.9349    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -1.3867   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326    2.3738   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600   -1.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    1.3834    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4876   -0.0625    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    1.3834   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    1.7845    0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    2.9748    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    1.7850   -0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12662

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.15
11 0.15
2 -0.57
3 -0.14
4 -0.06
5 -0.15
6 -0.14
7 0.14
8 0.14
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 1 3 4 5 6 9 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>
1

>  <PUBCHEM_CONFORMER_ID>
0000317600000001

>  <PUBCHEM_MMFF94_ENERGY>
20.0131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10759649854086531716
12716758 59 18052827128500506972
16945 1 18338517417784871205
18185500 45 17834679296795280303
20871998 184 17335070434607901340
21040471 1 18266740379495371908
23552423 10 18339361860105849581
23552449 1 17258777547365162272
241688 4 17474106497132774209
2748010 2 18337678631983190765
29004967 10 18120096087247833259

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.73
2.33
0.6
0.02
1.49
0
-1.89
0
-0.15
0
0.01
-0.04
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
353.349

>  <PUBCHEM_SHAPE_VOLUME>
101.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
