3082075
  -OEChem-04262420003D

  8  7  0     0  0  0  0  0  0999 V2000
    1.0555    0.0000    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503   -0.8180    1.1710 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3505    0.6051    1.2938 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3506   -0.6052   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    1.4231    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.8180   -1.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -1.4230   -0.1230 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  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
3082075

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.45
2 1.45
3 -0.82
4 -0.82
5 -0.82
6 -0.82
7 -0.82
8 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 1 3 5 6 anion
4 2 4 7 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
002F075B00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3069

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.75

> <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17386838422587524437
24536 1 17988923370527267177
29004967 10 17916328077039132358
5084963 1 18120651602702873552
5943 1 16595922162429905922

> <PUBCHEM_SHAPE_MULTIPOLES>
137.12
2.13
1.22
1.22
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.649

> <PUBCHEM_SHAPE_VOLUME>
88.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$