24603
  -OEChem-05042413003D

  6  5  0     0  0  0  0  0  0999 V2000
   -0.0177    0.0001    0.1092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    0.0019   -1.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.0039   -0.4644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671    1.2671    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2736   -1.2652    0.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -0.7745   -1.0326 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  2  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24603

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.68
2 -0.2
3 -0.68
4 -0.65
5 -0.65
6 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
4 1 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>
0000601B00000001

> <PUBCHEM_MMFF94_ENERGY>
1.707

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11266047427803067728
21015797 1 17115775627570510177
5943 1 12492363218843368601

> <PUBCHEM_SHAPE_MULTIPOLES>
81.87
1.13
1.12
1.02
0.6
0
-0.27
-0.01
-0.16
-0.24
0.4
-0.27
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
136.885

> <PUBCHEM_SHAPE_VOLUME>
56.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$