12220501
  -OEChem-04182401283D

  5  4  0     0  0  0  0  0  0999 V2000
   -1.1685    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.4875    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142    1.1620    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  ISO  1   5   2
M  END
> <PUBCHEM_COMPOUND_CID>
12220501

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.66
4 0.06
5 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 1 2 3 anion

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BA785500000001

> <PUBCHEM_MMFF94_ENERGY>
1.6435

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.278

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18410856568229821604
21015797 1 18047756180461364166

> <PUBCHEM_SHAPE_MULTIPOLES>
50
1.31
0.63
0.54
0.07
0.06
0
-0.17
0
-0.01
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
80.997

> <PUBCHEM_SHAPE_VOLUME>
34.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$