280
 OpenBabel05082101303D

  3  2  0  0  0  0  0  0  0  0999 V2000
   -1.1970    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
280

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.78
2 -0.78
3 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
3

>  <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>
0000011800000001

>  <PUBCHEM_MMFF94_ENERGY>
0

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856559639900005
21015797 1 18122625230005338150

>  <PUBCHEM_SHAPE_MULTIPOLES>
50
1.39
0.54
0.54
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
83.76

>  <PUBCHEM_SHAPE_VOLUME>
31.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
