154402
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.2909   -0.0034   -2.7640 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -2.8654    0.1036 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6971    2.8658    0.0959 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.0043   -2.6685 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3066    0.0079    3.1186 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    2.7930    0.1294 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.7937    0.1380 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1981   -0.0023    0.3004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    0.0005    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.0001    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2364   -0.0016   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    0.0025    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616   -1.2080    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    1.2080    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.0015   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.0025    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    1.2077    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564   -1.2082    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    0.0006    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540   -0.0003    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    0.0042    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422   -0.0005    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
11 0.11
12 -0.15
13 0.11
14 0.11
15 0.11
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 -0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.11
8 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
1 8 hydrophobe
6 10 13 14 17 18 20 rings
6 9 11 12 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00025B2200000001

> <PUBCHEM_MMFF94_ENERGY>
66.1515

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.756

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 17053249876064952105
11640471 11 17532114767819813916
11725454 13 17415246525931252177
11796584 16 18270687446541921822
12236239 1 17676488349744134723
12403259 415 17632290198468544624
12553582 1 18264778838520944411
12788726 201 17970363709135951835
13009979 54 17894623738654675386
13140716 1 18266745869433819275
13583140 156 17846201255505734930
13965767 371 17606405349699158100
14178342 30 18410566259059323387
14294032 229 18262520270334829101
15324884 4 17775847921406861557
15842332 3 17676205771092756427
16752209 62 18335984250616954387
16945 1 18410573985889929473
18186145 218 17845945039004449027
18219364 16 16630525141738390454
200 152 16588015831569618282
20600515 1 18413390912531124852
21033648 29 17561070415169213256
21065201 7 18341897380810934210
21756936 100 17552043588937732216
22112679 90 17967536774166402461
22182313 1 17775568645442655533
23402539 116 18413383241665974884
23419403 2 17539926922805666501
23526113 38 17202487689104532490
23557571 272 18202002122863249753
23559900 14 18199755756594436526
23598288 3 17968955183153449963
23598291 2 17530971305897082286
2748010 2 17918274259727792501
474 4 16516541043767943412
5265222 85 18270970158896306518
6049 1 17703801331080212865
7615 1 17676480661905766045
77492 1 17676207974337067587

> <PUBCHEM_SHAPE_MULTIPOLES>
459.13
8.62
2.78
2.36
2.03
0
0.38
0
-1.18
-5.04
-0.28
3.95
0
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.576

> <PUBCHEM_SHAPE_VOLUME>
287

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$