1117
  -OEChem-06042102303D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.6107   -0.3493 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1032    0.6512    1.3185 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3600    1.0045   -1.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -1.0450    0.0480 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
  1  5  2  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1117

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.6
2 -0.9
3 -0.9
4 -0.9
5 -0.9

> <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>
0000045D00000001

> <PUBCHEM_MMFF94_ENERGY>
27.5849

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.556

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 15868810818960228359
5943 1 11298648140623642627

> <PUBCHEM_SHAPE_MULTIPOLES>
83.27
1.06
1.06
1.06
0.15
0.36
-0.22
-0.27
0.07
0.22
0.16
-0.36
-0.09
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
144.985

> <PUBCHEM_SHAPE_VOLUME>
55.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
