12343
  -OEChem-05052411033D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.0018    1.4899   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -1.4901    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2572   -0.6719   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.6690    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.1380    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    2.1377   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.1381   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -2.1379    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -1.2046   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    1.1995    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    1.2046    0.0000 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
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12343

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 0.28
3 -0.29
4 -0.29
5 -0.29
6 -0.29

> <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>
0000303700000001

> <PUBCHEM_MMFF94_ENERGY>
-4.9844

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338811064862318780
20096714 4 18410858750094268027
21040471 1 18338517542196562949
29004967 10 18260839240564772001

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.67
1.66
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.218

> <PUBCHEM_SHAPE_VOLUME>
69.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$