181212
  -OEChem-10171906203D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.3907    2.9802    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -2.4981   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3006   -0.5658    0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    0.1110   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.0477   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.3679   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -1.0413   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -0.1241   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429   -0.1247    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9683   -0.9375    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    1.4717    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.2778   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   -0.2781    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.3190    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.3547    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -2.0240   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -0.0659   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178   -0.0668    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    2.4416    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.3361   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2542   -0.3368    2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6564    0.4174    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  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 11  1  0  0  0  0
  7 10  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  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181212

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
6 0.11
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
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>
0002C3DC00000001

> <PUBCHEM_MMFF94_ENERGY>
42.5551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18267303317022742821
11046707 91 18408884061802902091
12032990 46 18341613754277076371
12236239 1 17676490522987049898
12553582 1 18335416924281873235
13103583 49 17681877126017375603
13140716 1 18340211903338683569
13214271 11 18201996612372619493
13288520 33 18410576171675147614
13296908 3 18342454880645866843
13538477 17 18187641354068651705
13583140 156 17841962582746802898
13760787 5 15791735179246186238
15219456 202 17704067395819688968
15375462 189 18040438789166451849
15653759 3 18202279187008481954
16945 1 18338516344396637477
17834072 33 18187088364893398366
17844478 74 17632578236213396424
17862501 102 18040712537871452194
18175812 5 17846774113589778068
18186145 218 15864074294819552454
19049666 15 17557993844243071814
19868273 325 18409731755266417421
200 152 17022901254767184770
20279233 1 17703791396710158903
20510252 161 18197779899238652577
20600515 1 18270692982111266157
20645477 70 17906444782325153151
20871999 31 18334007298771627047
21339142 51 18409724041663500469
22094290 60 18340489976263302576
22112679 90 18188224138286846597
2297311 6 18342186544332687540
23402539 116 18409444778410058150
23402655 69 15285623396526825183
23557571 272 18272653402821837924
23559900 14 18198905812731679238
2748010 2 18268977838856471425
474 4 17241902084600469596
5104073 3 18272367568727408450
573450 72 18261103029172268786
5902787 121 18337388352724449945
6442390 28 17552097107939949841
7364860 26 17982171424572753065
77492 1 17676209043704822432
81228 2 18269848514468584657

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
8.36
2.3
1.01
5.23
1.26
0
-4.83
0
-2.8
0
0.75
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.278

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$