69972
  -OEChem-04252400103D

 10 10  0     0  0  0  0  0  0999 V2000
   -0.7548    0.7703    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7535   -0.7714   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.6728   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547   -0.6716    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    1.2226    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.2233   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051   -1.2245   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -1.2252    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390    1.4211   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412   -1.4187    0.0006 H   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  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69972

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.15
2 0.14
3 -0.29
4 -0.29
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0001115400000001

> <PUBCHEM_MMFF94_ENERGY>
4.1803

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222417106721816451
20096714 4 18338803286407793032
21015797 1 9295025556095634278
5943 1 10766039579953821274

> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
1.19
1.14
0.62
0
0
0
0
0
0.05
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
156.963

> <PUBCHEM_SHAPE_VOLUME>
52.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$