92358
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1157    2.8973    0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.8973    0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9747   -0.0001   -0.0003 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.0002    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.2079    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9921   -1.2081   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.0001   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    0.0001    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    1.2084   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -1.2079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844    0.0002   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530   -0.0002   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536    0.0003    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509   -0.0003   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -0.0001   -2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309    0.0003    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    2.1485   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -2.1479   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958   -0.0004   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    0.0004    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370   -0.0004   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  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
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92358

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 0.11
13 -0.15
14 -0.15
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
3 -0.11
6 0.11
7 0.11
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 12 rings
6 5 8 9 13 14 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>
000168C600000001

> <PUBCHEM_MMFF94_ENERGY>
44.5054

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410294709208545544
104564 63 18267587909840132028
10967382 1 18410856559845712774
11132069 177 18272644662916480658
11471102 20 18409445873336509677
11578080 2 12542924789644650519
11680986 33 17981880054085948352
12236239 1 17703791418522416843
124424 183 17821442469487055040
13140716 1 18266455598132010216
13583140 156 16589684933719232160
13862211 1 18410849946097444710
13965767 371 16767649489019860057
14251717 144 18411697686262118991
14790565 3 18338812168849262132
14911166 2 18411139152014866238
14993402 34 18342172284666841774
15219456 202 17894910685593819811
15309172 13 18409733971174117083
15848702 151 17560529391456425950
16945 1 18410573985626178822
18175812 5 17603871130200033871
18186145 218 18343017817529666036
193761 8 17762056536780037446
200 152 18271800229380511919
20201158 50 18186520977611051627
20279233 1 17749111080106154139
20344682 1 17821726135129351439
204376 136 18408605894167313170
20645477 70 18264477400066724183
20671657 1 18120944063989903124
21061003 4 18408327696029122785
21501502 16 18048593716606935736
21639500 275 18339353197056885605
23175994 123 18260271840957069364
2334 1 17978228593397743630
23402539 116 18272365369667047004
23493267 7 17385715868470956128
23557571 272 16732981990205927671
23559900 14 16733539417385612306
25 1 18334287639655483807
2748010 2 18051979409567374580
3060560 45 18411408527573098391
3286 77 18189622811930264921
34934 24 18197219152993668905
350125 39 17688598581456079440
474 4 17773299352496628336
528886 8 18412259549493745570
568465 68 18114763597507958395
589210 1 17689997155866922380
74978 22 18196655309391384260
77492 1 17775849012533958019
81228 2 17974012738735347401
8272917 22 18269843017305772687

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
6.93
2.38
1.01
2.9
0
0
0
0
0.66
0
-0.93
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.439

> <PUBCHEM_SHAPE_VOLUME>
191.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$