7847
 OpenBabel05082101303D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.3614   -0.5535    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.5853    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634    0.5157   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156   -0.5474   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.5599    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.4893   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.5304   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7847

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.14
3 0.5
4 -0.3
5 0.15
6 0.06
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
00001EA700000002

>  <PUBCHEM_MMFF94_ENERGY>
4.1376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223235143451847171
20096714 4 18410860966323967897
21015797 1 9222689777063017093
5943 1 9707654068029150709

>  <PUBCHEM_SHAPE_MULTIPOLES>
76.45
1.77
0.89
0.59
0.06
0.02
0
-0.36
0
0
0
0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
132.36

>  <PUBCHEM_SHAPE_VOLUME>
50.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
