283
  -OEChem-04242416313D

  4  3  0     0  0  0  0  0  0999 V2000
   -1.1464   -0.1741    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1464   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
283

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 1.02
4 -0.22

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000011B00000001

> <PUBCHEM_MMFF94_ENERGY>
0.0128

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.276

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18053098711734589548

> <PUBCHEM_SHAPE_MULTIPOLES>
50
1.32
0.61
0.54
0
0.05
0
-0.15
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
81.847

> <PUBCHEM_SHAPE_VOLUME>
34.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$