19660
  -OEChem-10181914443D

  4  3  0     0  0  0  0  0  0999 V2000
    1.0582    0.7341    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1068   -1.2832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <PUBCHEM_COMPOUND_CID>
19660

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
2 -0.9
3 -0.9
4 1.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <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>
00004CCC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.0153

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.507

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9217677116558162018
21015797 1 9079124379134290415
5943 1 13538017713384983676

> <PUBCHEM_SHAPE_MULTIPOLES>
64.71
1.1
1.1
0.53
0.03
0.36
0
-0.36
0
-0.03
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
115.252

> <PUBCHEM_SHAPE_VOLUME>
42.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$