31275
  -OEChem-05122419553D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.3826   -0.0004    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.0004   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.1760    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -1.1764   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    1.1764    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.1760   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -2.0478   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.1981    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.1985    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.0486   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.1986   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -2.0486    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    2.0478    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.1982   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31275

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
2 -0.56
3 0.28
4 0.28
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 4 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>
00007A2B00000001

> <PUBCHEM_MMFF94_ENERGY>
11.4565

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338814359065311590
20096714 4 18340209686301887795
21015797 1 9367347041503626530
21040471 1 18266456516490347525
5943 1 10585531978638036100

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.6
1.47
0.64
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.49

> <PUBCHEM_SHAPE_VOLUME>
69.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$