7110
  -OEChem-10171906203D

 22 23  0     0  0  0  0  0  0999 V2000
    5.4030   -0.0014   -0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4030   -0.0014    0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.0006   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.0006    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4214    1.1670   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    1.1670    0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.1662    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.1661   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.1666   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    1.1666    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -1.1665    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.1665   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.0002    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -0.0002   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    2.0904   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    2.0905    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9205   -2.0893    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9206   -2.0893   -0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    2.0818   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3455    2.0817    0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -2.0822    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3437   -2.0821   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  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  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7110

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 0.11
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
6 3 5 7 9 11 13 rings
6 4 6 8 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00001BC600000001

> <PUBCHEM_MMFF94_ENERGY>
41.9662

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18409726279377994960
11471102 20 18334855021746044790
12236239 1 18410573985151451152
12251169 10 18410855460128161847
13288520 33 18272091590886647838
13380535 76 18410577287981795463
14144814 61 18410855438653325401
15442244 35 18194683657546632906
15536298 74 18342175570707057248
17802600 8 18410852165888687489
17834072 33 18411135865710802478
18186145 218 17822001051437637143
18522853 276 18413670210011553400
200 152 18341889697457060181
20510252 161 17988647329122328713
20645477 70 18262233313787513850
21267235 1 18410583885051230818
23402539 116 18060413617087703869
23402655 69 18408881806897475765
23463225 33 18410011009433565862
23557571 272 17489875907800040392
23559900 14 18272082859482256104
26918003 58 17967816063400184011
3545911 37 18410856559639815574
42 15 18334014990799571619
474 4 17823142392100497532
4990 188 18202293481160699286
5104073 3 18338797930514744240
57096353 35 18338516468422935135
69090 78 18342454846523609287
7364860 26 18344145891117202246
9709674 26 18413113865612793127
9981440 41 17399796498208692032

> <PUBCHEM_SHAPE_MULTIPOLES>
300
10.29
1.38
0.69
0
0
0
-0.01
0
0
0
0
0
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.878

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$