36185
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
    0.9123    2.4784   -0.7350 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255   -0.8485   -2.1464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    0.0996    0.6113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -0.3940   -0.1180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.0674    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -0.1138    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.4307   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.3411    1.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    0.9852   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -1.2994    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053   -0.3857   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.3862    1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    0.8987   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543   -1.3857    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    0.0227    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978   -0.2867   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.7491   -1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.6281    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -2.1676    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.7071    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    1.7543   -0.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -2.3158    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36185

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 0.18
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 15 rings
6 6 9 10 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00008D5900000002

> <PUBCHEM_MMFF94_ENERGY>
44.2157

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17917990607545599815
11471102 20 18186806893842454504
11578080 2 17842804855202656393
12236239 1 18202848746610616658
12403259 415 16950560012562495757
124424 183 17240760688102995088
13134695 92 18260827116115214780
13538477 17 17775003513941233779
13581323 91 17203611462622651691
13760787 5 18334015004027293676
14115302 16 17846217791166325447
14386348 63 17240489099819285498
14993402 34 18412259545436246062
15219456 202 17240483627962274460
16752209 62 17274526716262863943
16945 1 18260823830116709552
17357779 13 18040989627243799676
17834072 33 17704071824379474360
1813 80 18267884817040032532
18186145 218 18114173172701439715
19049666 15 17023172774194293705
200 152 18410571777564647899
20279233 1 16950572068604293434
20510252 161 15502370106867620357
20645476 183 18201159940333242991
20645477 56 15213297500340036951
20645477 70 17822851975118057770
21267235 1 18337403668435539090
21639500 275 18189616214364951068
22112679 90 17846510260953820201
23175994 123 17749398048361906212
232386 152 17203323459564656933
23402539 116 18342736308356747326
23402655 69 18336541621054203141
23493267 7 15502366820637552252
23526113 38 17386829647900688814
23557571 272 15267073514194819568
23559900 14 15936961939186382682
23598291 2 18272651298213919365
26918003 58 18187653504678747683
474 4 18125435556468502272
69090 78 17386008403352412339
7495541 125 16950576518232486344
77492 1 18202567284487100803
9981440 41 17264675302289036072

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
9.21
1.47
1.4
1.59
0.75
-0.3
-1.8
-0.42
0.95
-0.34
-1.78
-0.12
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.894

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$