83516
  -OEChem-04242419273D

  5  4  0     0  0  0  0  0  0999 V2000
    0.0000    0.0001    0.0072 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    0.4908   -0.5059 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.4623   -0.5067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    0.9718   -0.5063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.0004    1.5116 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  4  1  0  0  0  0
  1  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83516

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 1.69
2 -0.33
3 -0.33
4 -0.33
5 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <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>
0001463C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.7981

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8902479924823695332
21015797 1 10819961567194388882
5943 1 16756399655020920865

> <PUBCHEM_SHAPE_MULTIPOLES>
79.06
1.1
1.1
1.09
0.23
0.35
-0.55
-0.35
0.29
-0.22
0.29
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
128.27

> <PUBCHEM_SHAPE_VOLUME>
55.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$