1118
  -OEChem-05042418423D

  7  6  0     0  0  0  0  0  0999 V2000
    0.0002   -0.0002   -0.1181 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2744    0.0355    0.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.0326    0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336    1.2577   -0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -1.2604   -0.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.6912    1.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -0.6859    1.6307 H   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
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1118

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.67
2 -0.68
3 -0.68
4 -0.65
5 -0.65
6 0.5
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 2 3 4 5 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000045E00000001

> <PUBCHEM_MMFF94_ENERGY>
0.7489

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.485

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 15770059436241977761
21015797 1 9218235668285620327
5943 1 15606609160098021397

> <PUBCHEM_SHAPE_MULTIPOLES>
83.27
1.13
1.11
1.09
0
0
0.05
0
0.52
0
-0.47
0
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
138.661

> <PUBCHEM_SHAPE_VOLUME>
57.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$