154485
  -OEChem-10171907083D

 22 23  0     0  0  0  0  0  0999 V2000
    0.7136   -2.8977    0.1025 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    2.8970    0.1128 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336    0.0091   -2.4536 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5566    0.0007   -0.2682 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.0044    0.6706 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -0.0003    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599   -0.0005    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -1.2081    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    1.2080    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    0.0024   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1617   -0.0037    1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -1.2077   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    1.2082   -0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.0021   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -0.0040    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    0.0003   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412   -0.0012    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750    0.0053   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614   -0.0062    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -2.1476   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228    2.1483   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -0.0068    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154485

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.11
15 -0.15
16 0.11
17 0.11
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
8 0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00025B7500000001

> <PUBCHEM_MMFF94_ENERGY>
48.4787

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409452487654788736
12236239 1 17704076187385622257
12403259 415 17894907464146957917
12553582 1 18341324518162521630
12969540 114 18334850654302355750
13140716 1 18266459996342038648
13538477 17 17203607099410625959
13911987 19 18334300889972354022
13965767 371 16767368009447521249
14115302 16 17203328944448974825
14993402 34 18343016705539383310
15219456 202 17822007575688235979
15309172 13 18409454699774085714
16945 1 18410847767847009458
17357779 13 18335414647616916548
1813 80 18129964298850007564
18186145 218 18340760533016357037
18219364 16 18333448772175681991
200 152 18272087184334708601
20279233 1 17676497137205251938
20344682 1 17821450161731466151
20510252 161 16515681122585296797
20645476 183 17989487437953063471
20645477 70 18261392187687657994
20681677 155 16774078466651444983
21267235 1 18270976686148882426
21639500 275 18339356486838297405
23175994 123 18259993668979033820
23402539 116 18202282502828696956
23419403 2 16238079609206204746
23493267 7 17022895740235158456
23526113 38 17824241736208217965
23557571 272 16732704926144864015
23559900 14 16733538313684492746
23598291 2 17988920063835135229
23728640 28 15236660640530326107
25 1 18333728000826506971
2748010 2 18052264178968617602
3060560 45 18411981373094233230
34797466 226 16588607348142212822
350125 39 17976832204629304418
4340502 62 18341346547862549683
474 4 17843956168773569112
633830 44 18272663354186930604
7495541 125 17531538679614025296
77492 1 17703792517749195073
7808743 9 15792557566329903957
81228 2 16679198008844439418
8272917 22 18269848531864471715

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
9.33
2.15
1.46
0.91
0
0.61
0
1.13
1.59
-0.14
-2.35
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.873

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$