63110
  -OEChem-10171906463D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.8948    2.4691    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.9543   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    2.0150    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2025    0.4599    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -0.0740    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    0.8629    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -1.5339   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    0.0095   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    0.0081    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    0.6872    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6459   -1.7094   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -0.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009    0.1749   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    0.1736    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.2570   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.0528   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.0553    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838   -2.7045   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.2381   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    0.2358    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
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 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 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>
0000F68600000001

> <PUBCHEM_MMFF94_ENERGY>
46.4226

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410855421711365773
11132069 177 18410014308248296861
12236239 1 17676485064131102458
12403814 3 17385722474594933317
124424 183 17703791418765211394
12500047 106 18341890809885511206
13140716 1 18122351443917204835
13214271 11 18273492390312732973
13538477 17 18186516618124203168
13581323 91 18409443713300392458
14614273 12 18261107414391932829
15042514 8 18193000545990335243
15219456 202 17846503621039524822
15309172 13 18409738343761833619
15375358 24 17917709106503634016
15775835 57 18260547792547561809
16752209 62 18337100263456295051
16945 1 18410856607507142887
18175812 5 17775001344808747484
18186145 218 17917441894849471883
19049666 15 17845102783080449638
19422 9 17749390394545594378
200 152 16081080515247395851
20279233 1 17775570848739766430
20510252 161 18343024388972274817
20600515 1 18341060678311596300
20645476 183 18113337539480081619
20645477 56 18411422799559602941
20645477 70 16630253502431967100
20871999 31 18340768233903320389
23175994 123 17060349547468396920
23402539 116 18341887498291503580
23526113 38 17488748865711198806
23557571 272 18271814565934184964
23559900 14 18272375231349919110
23598291 2 17604720000442455686
23598294 1 18335691767216681651
2748010 2 17978505670417717927
350125 39 17690005531306824833
43471831 8 18335417933277590235
465052 167 17753349839730219595
474 4 17024880505237719884
7364860 26 17982167820968623679
77492 1 17676203597728541098
9709674 26 18342465863167945582

> <PUBCHEM_SHAPE_MULTIPOLES>
336.75
7.55
2.33
0.98
4.8
0.74
0
-2.68
0
-2.37
0
0.75
-0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.112

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$