107908
  -OEChem-04232403483D

  4  3  0     0  0  0  0  0  0999 V2000
    0.0000    0.0001   -0.6116 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.9089    0.2039 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2247   -1.4286    0.2039 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.5197    0.2039 O   0  5  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
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
107908

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 0.27
2 -1.09
3 -1.09
4 -1.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0001A58400000001

> <PUBCHEM_MMFF94_ENERGY>
0

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.28

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10084203304139760639
20096714 4 18202003226469332689
21015797 1 8718556054959672751
5943 1 15954197659317698900

> <PUBCHEM_SHAPE_MULTIPOLES>
68.56
1.24
1.24
0.72
0.28
0.4
-0.15
-0.4
0.16
-0.28
0.16
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
102.122

> <PUBCHEM_SHAPE_VOLUME>
51.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$