17801328
  -OEChem-05032418283D

  6  6  0     0  0  0  0  0  0999 V2000
    0.0001    0.9703    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9702    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    0.0000    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1387    0.0000    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299    0.0000   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17801328

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.3
2 -0.3
3 -0.57
4 -0.57
5 0.87
6 0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
010FA07000000001

> <PUBCHEM_MMFF94_ENERGY>
8.9957

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289438865233985
20096714 4 18337954596543383688
21015797 1 9294126159857975312
21040471 1 18410856568235050883
29004967 10 18260556614457685187
5460574 1 9223235147657117696

> <PUBCHEM_SHAPE_MULTIPOLES>
100
2.25
0.82
0.54
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.489

> <PUBCHEM_SHAPE_VOLUME>
53

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$