67940
  -OEChem-05062404403D

 11 10  0     0  0  0  0  0  0999 V2000
    0.0006    1.8238    0.0877 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.3985    0.5013 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.5386    0.4592 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.1809   -1.3099 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    0.5354    0.4425 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -0.1976   -1.3076 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.3935    0.5132 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.5369    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.1338    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.1304    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5732    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67940

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 0.34
9 1.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001096400000001

> <PUBCHEM_MMFF94_ENERGY>
4.9763

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9187272793787621086
137420 1 11157037240604090480
18185500 45 18408323280596773970
21040471 1 18335709290841433009
24536 1 18269831068105193105
29004967 10 18409451405296585112
5084963 1 17096941165243492915

> <PUBCHEM_SHAPE_MULTIPOLES>
154.88
2.5
1.24
0.93
0.01
0.11
0.32
-0.05
-0.19
0
-0.21
0
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.395

> <PUBCHEM_SHAPE_VOLUME>
91.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$