nmpc 1029-ethenone (10038)
  -OEChem-12162302243D

  5  4  0     0  0  0  0  0  0999 V2000
    1.2165   -0.0001   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.8029    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.8027   -0.4756 H   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10038

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.49
2 -0.24
3 0.42
4 0.15
5 0.15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000273600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0609

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11818986379350732815
21015797 1 11748379083999216091

> <PUBCHEM_SHAPE_MULTIPOLES>
55.87
1.54
0.58
0.58
0.02
0
0
0
0
0.04
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
92.917

> <PUBCHEM_SHAPE_VOLUME>
37.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
