123334
  -OEChem-04192409593D

  3  2  0     0  0  0  0  0  0999 V2000
   -0.7052    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.6565   -0.6317 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>
123334

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.07
2 -0.33
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>
0001E1C600000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
260 1 18410856563955855878

> <PUBCHEM_SHAPE_MULTIPOLES>
28.02
0.97
0.48
0.48
0
0
0
0
0
-0.01
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
36.158

> <PUBCHEM_SHAPE_VOLUME>
23.3

> <PUBCHEM_COORDINATE_TYPE>
10
5
2

$$$$