6587
  -OEChem-06201300273D

 10  9  0     0  0  0  0  0  0999 V2000
    1.0761    1.0889    0.1633 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.1139    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -0.0004   -0.0865 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8191    0.0276   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216   -0.0022    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.9388   -1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -0.8421   -1.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.9084    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026    0.8598    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.0193    0.0562 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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6587

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.52
2 -0.52
3 0.8
4 0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000019BB00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3826

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.302

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10014992371317744910
20096714 4 17988367082205512457
21015797 1 8213046805176497214
5943 1 13605877410682762038

> <PUBCHEM_SHAPE_MULTIPOLES>
86.18
1.91
0.97
0.72
0.65
0.02
-0.07
-0.01
0.31
-0.44
0.07
0.19
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
149.225

> <PUBCHEM_SHAPE_VOLUME>
58

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$