23448
  -OEChem-09292105443D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.6619    2.5789   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1868   -0.3221    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2824   -0.1303   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -0.1581    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.1525    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195    1.0239   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324   -1.3906    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692   -0.1501   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693   -0.1482    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.9735   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7263   -1.4410    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.1435   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.1416    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4668   -0.2589   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731   -2.3236    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -0.1526   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411   -0.1493    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.8939   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -2.4083    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943   -0.1413   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.1380    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23448

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
6 0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00005B9800000001

> <PUBCHEM_MMFF94_ENERGY>
41.8728

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 16056881338489196506
12236239 1 17676487241700691986
13288520 33 18410013221642514070
13538477 17 17967534613993128635
13581323 91 18408599241020047282
13760787 19 17167860881296592731
14115302 16 17749114429980191307
14386348 63 17846501434690278438
14911166 2 18409161130733692727
14993402 34 17822010912751159615
15219456 202 17632298930305810174
15342168 16 15840121503023374568
15848700 24 18272081725847993861
16945 1 18410573985726438087
17844478 74 17704073971267153464
18175812 5 17632292419003481556
18186145 218 17095518547531692062
187816 3 18040716974140119843
19141452 34 17703790357977134343
200 152 16588021316385215091
20279233 1 17775571948167245030
20344682 1 17846500326599220404
20510252 161 18270400486327211961
20645476 183 17676206900965041523
20645477 70 14635136894622956082
21029758 27 18259989297124170173
21267235 1 18334303071198795131
2297311 6 18341903974091928068
23048698 100 17095527292132378118
23175994 123 16917354735923877320
23402539 116 18342731918947708839
23402655 69 15647042759849360879
23557571 272 18272375239465366036
23559900 14 18271246007043534718
26918003 58 16443067205295728185
2748010 2 18048874393131062447
474 4 17096942462904313836
5902787 121 18263924509042293251
69090 78 17274816974278811711
7364860 26 18055635272391861993
77492 1 17676207961452204610
81228 2 18268728133531335929

> <PUBCHEM_SHAPE_MULTIPOLES>
314.3
8.87
1.52
1.01
1.23
0.96
0
-1.64
0
-1.16
0
0.83
-0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.494

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$