638079
  -OEChem-04162413493D

 22 22  0     0  0  0  0  0  0999 V2000
   -0.8835   -1.3468   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -1.7168    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -0.3906    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -0.9775   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.8951    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    0.4792    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331    1.6250   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    1.4323   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4302   -2.2699   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.9518   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185   -2.7848    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.6143    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -0.9250    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -0.1343   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.0461   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -1.5181    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.6720    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.5593    0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.8054    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.5580    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    2.3324   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.9985   -1.1814 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  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638079

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
21 0.15
22 0.15
5 0.14
6 0.14
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC7F00000001

> <PUBCHEM_MMFF94_ENERGY>
9.0721

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18123200008583717750
18185500 45 18267581501563744951
21040471 1 18050288368604032577
21922407 69 16197579153820102640
241688 4 18410010992322275114
5084963 1 18343304729892905394
66348 1 18122341285443628727

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.2
2.07
0.78
0.01
0.05
-0.01
0.1
-0.19
0.08
0.17
-0.06
-0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.461

> <PUBCHEM_SHAPE_VOLUME>
98.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$