9161
  -OEChem-04252417063D

 20 22  0     0  0  0  0  0  0999 V2000
    0.0000   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.9148   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183   -0.9147    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6728   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729   -2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.8797    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.0847   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251   -3.1590    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -0.9135    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -0.9135   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    2.9627    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    2.9627    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    1.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4092    1.5697   -0.0001 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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9161

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
3 0.03
5 -0.18
6 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
5 1 2 3 5 6 rings
6 1 2 4 7 9 11 rings
6 1 3 4 8 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000023C900000001

> <PUBCHEM_MMFF94_ENERGY>
47.5857

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573950891959045
12423570 1 17462018556623453164
12524768 44 18125166175781567030
16945 1 18410855460128181286
193761 8 18410855460133852295
21040471 1 18338799017320921184
2334 1 17906171007306243525
23463225 33 18190457160856714058
23552423 10 18120377549234159839
23559900 14 18271257041347047638
241688 4 16897646784211429810
2748010 2 18410014363808272845
2897 32 18410012108955860068
5084963 1 18131070437084377963
528886 8 18411132545706422313
66348 1 18410013204156572793

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
3.09
2.58
0.62
0
0.68
0
-0.91
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.153

> <PUBCHEM_SHAPE_VOLUME>
120.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$