181948
  -OEChem-10171907083D

 22 23  0     0  0  0  0  0  0999 V2000
    0.0820   -2.7350    0.3738 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    0.5845    2.5458 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -0.4573   -3.0932 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.5920    0.7158 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    3.0947   -0.3695 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    0.3511    0.3442 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071    0.5456    2.0688 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2962    0.0726   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474    0.0653   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -1.0771    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    1.2956   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    0.2785    0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.1577   -1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152   -1.0037    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.3691   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    0.2194    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717    0.2686    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -0.1676   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    0.0455   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    2.1920   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -0.3397   -2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9973    0.0332   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181948

> <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 0.11
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
7 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0002C6BC00000001

> <PUBCHEM_MMFF94_ENERGY>
62.0601

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 18059862812911691136
11725454 13 16664258209875942701
12236239 1 17989202646675946605
12390115 104 17759536851620464700
12553582 1 18193835951662958986
12788726 201 17414426500863693455
13140716 1 18191020312995332368
13583140 156 18410020901508497225
13965767 371 17271751389420357905
14787075 74 17911801581073254879
15219456 202 17676483917369657151
15309172 13 18260547848339795494
16752209 62 16630519661650310421
16945 1 18335412483269312436
1813 80 18127699214866025478
18186145 218 18411981377373174804
18219364 16 18186515527429389162
18785283 64 17896047696971687900
19049666 15 17168972383860914696
20645476 183 18130497626097314951
20645477 70 18188474783840671814
20739085 24 18267034851601971426
21041028 32 18194121811631993216
21486144 27 18114174297998871100
21756936 100 17985000433673623296
22112679 90 17631716210464937871
2255824 54 18411697686599696654
23175994 123 18043245747810187622
2334 1 17830450940822242228
23402539 116 15841830040591982728
23419403 2 17749115456445557763
23493267 7 15052011273564752342
23526113 38 17532634772764156600
23557571 272 16443063893817907781
23559900 14 15936960835089598082
23598288 3 17702655536979768001
23598291 2 17987795190378217742
31174 14 18186526479543220650
3286 77 18113905905355400395
350125 39 17901671789162667522
4340502 62 18339662100285475899
458136 41 18187938338583763996
474 4 18268985561213080976
602551 16 15502380049384757288
6049 1 17458062625381894901
621550 5 17387424440968554814
633830 44 18272103715627096181
77492 1 17988918976986746053
8272917 22 18339365158672374951
9981440 41 16620925542198592792

> <PUBCHEM_SHAPE_MULTIPOLES>
432.61
8.1
2.47
2.3
0.07
0.27
0.9
-1.76
-2.68
3.5
-0.31
-2.63
0.05
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.558

> <PUBCHEM_SHAPE_VOLUME>
267.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$