1099
  -OEChem-10181910273D

  4  3  0     0  0  0  0  0  0999 V2000
   -0.0001   -0.0345   -0.5997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    0.7050    0.1933 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2423    0.7069    0.1932 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.3774    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1099

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.62
2 -0.87
3 -0.87
4 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0000044B00000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.3

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18341895194640880053
20096714 4 18201438038806295161
21015797 1 8862663550749127463
5943 1 13538013298137517423

> <PUBCHEM_SHAPE_MULTIPOLES>
68.56
1.23
1.18
0.71
0
0.4
0.14
-0.47
-0.15
0
-0.15
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
104.463

> <PUBCHEM_SHAPE_VOLUME>
50.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$