5367250
  -OEChem-04262403063D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.5367   -1.5549    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5355    1.5557   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.6374    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862    0.6387   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237   -1.4985   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255    1.4980    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.5754   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    0.5738    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -2.5853    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -1.4000    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    2.5863   -0.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.4016   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -1.0839    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.0857   -0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078   -2.3179   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    2.3174    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -0.6753   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    0.6728    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  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  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5367250

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.28
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <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>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E5D200000001

> <PUBCHEM_MMFF94_ENERGY>
17.9571

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9562535657202310572
18185500 45 15887710092465152557
21040471 1 18409166623158113492
21922407 69 15430317000511275667
241688 4 18410015394737567545
29004967 10 17988642935112003250
5084963 1 17841719804729161402

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
2.14
1.97
0.79
0.16
0
0
0
0
0.01
0
-0.05
0
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.358

> <PUBCHEM_SHAPE_VOLUME>
92.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$