644102
  -OEChem-05142412293D

  9  8  0     0  0  0  0  0  0999 V2000
    1.4992    0.0000   -0.0249 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.0000   -0.0249 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002   -0.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4472    0.0004   -1.2196 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.2820    0.8003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.0004   -1.2196 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5355    1.2813    0.8013 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5358    1.2814    0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356   -1.2818    0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
M  CHG  4   4  -1   5  -1   6  -1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
644102

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 1.37
2 1.37
3 -0.54
4 -1.03
5 -1.03
6 -1.03
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 4 5 8 anion
4 2 6 7 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0009D40600000001

> <PUBCHEM_MMFF94_ENERGY>
17.8369

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.685

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 18338516442653130916
21040471 1 17821718434052412255
23552423 10 17203609285095305959
24536 1 18410294713514101345
5084963 1 17967252004949788538

> <PUBCHEM_SHAPE_MULTIPOLES>
151.83
3.35
1.19
1.14
0
0
-0.19
0
-0.69
0
0.51
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
263.43

> <PUBCHEM_SHAPE_VOLUME>
99.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$