123340
  -OEChem-05092421443D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.9603    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.9108   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123340

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 0.03
2 -0.44
3 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>
0001E1CC00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18338798892935720133
21015797 1 18122348149022809893

> <PUBCHEM_SHAPE_MULTIPOLES>
47.23
1.52
0.73
0.73
0.15
0
0
0
0
-0.14
0
-0.14
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
54.975

> <PUBCHEM_SHAPE_VOLUME>
42.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$