784
 OpenBabel05082101303D

  4  3  0  0  0  0  0  0  0  0999 V2000
    0.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233   -0.7000   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.6175    0.7446 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
M  END
>  <PUBCHEM_COMPOUND_CID>
784

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.4
2 -0.4
3 0.4
4 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
2

>  <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>
0000031000000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.9277

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
260 1 8574713502780882945

>  <PUBCHEM_SHAPE_MULTIPOLES>
29.42
1.02
0.49
0.49
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
37.756

>  <PUBCHEM_SHAPE_VOLUME>
24.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
