153899
  -OEChem-10171908133D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.1963   -2.7538    0.0078 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -2.6626    0.0066 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    3.1249   -0.0051 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1072    0.3044   -0.0037 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0872    0.1592    2.8447 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    0.1412   -2.8455 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967    0.0979   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.1140   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -1.0833    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536    1.3309   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7477    0.1186   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    0.1267    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -1.0313    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476    1.3830   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    0.2019   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427    0.1439    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.1358   -1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401    0.1485   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    2.2524   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039    0.1090   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.1232    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    0.1615   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  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 19  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153899

> <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 0.11
14 0.11
15 0.11
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
6 -0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0002592B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1045

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198882804644499474
10498660 4 18408890663183220309
11132069 177 18343300392524491171
11582403 64 16766985439804851264
11725454 13 17271970286897398368
12236239 1 17676205775466864228
12390115 104 18056214483750998529
12403259 415 17989203716012378000
12553582 1 18192720157692818667
12788726 201 17751934750394260763
13140716 1 18266739267900475033
13538477 17 18041560337965507099
13544592 145 17775578528041201455
13583140 156 17845351346018313378
14178342 30 18337099086360663819
14739800 52 18191014798316184520
15042514 8 18337107973286776851
15219456 202 17346314938103707146
15342168 16 14997150110088809830
15842332 3 17676488341386380152
16752209 62 18336266833420946783
16945 1 18410575076774764293
18186145 218 17846223211045976344
18915476 22 16486976241222347582
19049666 15 17775011128775792418
19422 9 17675922118610026130
200 152 16443052898664713001
20510252 161 18343303707959682073
20600515 1 18342448283697958881
20645476 183 17531821279941031631
20645477 56 17703781552671425249
20645477 70 14923936843388434624
20693207 138 17488761063318028326
20871999 31 18269014070931380324
21065201 7 18342460330969953934
22112679 90 17895189995975702196
22182313 1 17775565338444587436
2255824 54 16443345365164205034
22943178 12 17703792522186626196
2334 1 17978228584976731017
23366157 5 17681560238370799843
23402539 116 18411695530072459679
23526113 38 17489588948171016346
23557571 272 18202845439602395424
23559900 14 18272940427280988486
23598291 2 17676209078502540926
25147074 1 17748544848871396172
312423 11 17603308141665617002
350125 39 17978234864018379777
4072396 5 18260817173450163891
474 4 16516547636447927468
495365 180 17346308268093635222
573450 72 18187634799911576576
6049 1 17703519856214382272
633830 44 17274821294778612385
7615 1 17676481757185860100
77492 1 17676205779751256036
8272917 22 16443063863647673962
88987 49 18410291393752476836

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
9.44
2.57
2.01
0.21
0.37
0
-1.46
-0.01
4.26
0
-5.1
-0.22
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
787.83

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$