1003
  -OEChem-05052418213D

  7  6  0     0  0  0  0  0  0999 V2000
   -0.0024   -0.1250   -0.0001 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0151    0.9374   -1.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.9345    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -0.8533   -0.0009 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3003   -0.8936   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    1.3923   -1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210    1.3889    1.4793 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  1  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  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
1003

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 1.44
2 -0.77
3 -0.77
4 -0.95
5 -0.95
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>
000003EB00000001

> <PUBCHEM_MMFF94_ENERGY>
-30.9048

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8845035261378387546
21015797 1 8860707291893110855
5943 1 14599363918150244708

> <PUBCHEM_SHAPE_MULTIPOLES>
83.27
1.16
1.13
1.09
0.03
0.06
0
-0.53
0
-0.02
0
-0.01
0.51
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
135.587

> <PUBCHEM_SHAPE_VOLUME>
58.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$