15559065
  -OEChem-04182400103D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.6801   -1.1713    0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -1.1664   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.1702   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.1753    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.0086   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.0009    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238    2.0934   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.1022    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -0.1621   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -0.1450    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15559065

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
10 0.15
2 -0.08
3 -0.15
4 -0.15
5 -0.07
6 -0.07
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
00ED699900000001

> <PUBCHEM_MMFF94_ENERGY>
19.4936

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17616826864773335404
20096714 4 18411418401518178209
21015797 1 9223219750204785697
21040471 1 18410009897100547509

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
1.55
1.44
0.61
0
0.02
0
0
0
0
0
0
-0.02
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.959

> <PUBCHEM_SHAPE_VOLUME>
65.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$