79089
  -OEChem-10281500273D

 15 15  0     0  0  0  0  0  0999 V2000
    2.1004   -0.0007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.7126   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -0.7123    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.5518    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -1.5507   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    1.2294   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -1.2301    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.3477   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969    1.3482    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483    2.6199   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990   -1.3461    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.3468   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -2.6190    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    2.2691   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -2.2699    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79089

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
14 0.15
15 0.15
2 -0.18
3 -0.18
4 0.18
5 0.18
6 -0.11
7 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 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>
000134F100000001

> <PUBCHEM_MMFF94_ENERGY>
7.016

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 12721276523345849374
18185500 45 17692251158925191814
20096714 4 18194402186748805864
21040471 1 18266458694149529860
23552423 10 18260554411593422158
29004967 10 17830736817354551938

> <PUBCHEM_SHAPE_MULTIPOLES>
147.91
2.33
1.86
0.63
0.4
0
0
0
0
-0.78
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.42

> <PUBCHEM_SHAPE_VOLUME>
92.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
