49996
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0376   -2.2256   -1.9202 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685   -1.9189    2.3010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    2.2004    1.4932 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2214    1.9390   -1.6715 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.0581   -0.0374   -0.6582 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4071   -0.0395   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297   -0.0232    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.9410   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.8845    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490   -0.7892    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960    0.7901   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    0.9069    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094   -0.9185   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    0.8375   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0347   -0.7420    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    0.0055   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.0714    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    1.5879    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    1.3893   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890   -1.6225   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5361   -1.3314    2.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    0.0968    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49996

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 0.11
13 -0.15
14 0.11
15 -0.15
16 0.11
17 -0.15
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 -0.15

> <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>
0000C34C00000001

> <PUBCHEM_MMFF94_ENERGY>
47.8698

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17774985896201956173
11582403 64 17977343318574957425
11725454 13 18192966340590578373
12119455 92 18343865506851396286
12236239 1 15985109587098404865
12403259 415 18411138056197234585
12500047 106 17967253100419643714
12788726 201 16011027412674924027
13140716 1 17774438421242353914
13464514 151 18049441444303816141
13583140 156 18335975458855550322
14817 1 12604587235597025659
15219456 202 18412266159316590720
15309172 13 17988936586279014462
15852999 172 18260556580108931351
16752209 62 17386008407578664811
16945 1 17917153801328288078
17349148 13 16558754507777892494
1813 80 16484475814410371628
18186145 218 18342176661138400105
18219364 16 18131362928837052942
192875 21 16558755620021285872
200 152 16773796974230828565
20510252 161 17968106326017489441
20600515 1 17531542995987606421
20645477 56 18187650176564668773
20645477 70 18129947758519468062
21033648 29 18411129260410407896
212916 134 17749376053744796977
21639500 275 17704352199296054680
21756936 100 17539124370219266752
23382010 3 16987979713423493197
23402539 116 17967813842596175959
23493267 7 18114185233128031488
23526113 38 18124597487641042494
23557571 272 18187092745464699589
23559900 14 18041280959592356326
23598288 3 16010184040317818659
2748010 2 17558552658760139678
474 4 17203337718866648690
495365 180 18200857513952167912
57096353 35 15913039958562542273
7364860 26 17607512532618247835
77492 1 15985110686610006691

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
8.16
2.18
2.03
2.24
0.01
-0.35
-4.53
1.5
-0.2
0
-0.54
0.82
2.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.985

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$