10008
  -OEChem-05042409103D

 12 12  0     0  0  0  0  0  0999 V2000
   -2.3436    0.0000   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    0.0000    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    2.1483   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501   -2.1483   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    2.1485   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -2.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10008

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 0.15
11 0.15
12 0.15
2 0.19
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000271800000001

> <PUBCHEM_MMFF94_ENERGY>
13.2194

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18412821382634343967
20096714 4 18339080513682713098
21040471 1 18194683889295505668
23552423 10 17757003202893334462
29004967 10 18334019375744890241

> <PUBCHEM_SHAPE_MULTIPOLES>
136.78
2.14
1.48
0.6
0.63
0
0
0
0
-0.27
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
282.953

> <PUBCHEM_SHAPE_VOLUME>
78.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$