157767
  -OEChem-10171907063D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1775    2.9478   -0.1416 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.0439    2.7462 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -2.6772   -0.1188 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1885    0.4034   -0.1080 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932   -0.4499   -0.3486 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    0.0710   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -0.0524   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.3127   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.1003   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.1153    1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.1083   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -1.0302   -0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    1.3828   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0684   -0.2342    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.2272   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    0.2113   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -0.2901   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -2.0688   -0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.0606   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.3520   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -0.2832    1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -0.2691   -2.4159 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 16  1  0  0  0  0
  5 17  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 14  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
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157767

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

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

> <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>
0002684700000002

> <PUBCHEM_MMFF94_ENERGY>
47.9414

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.525

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18408604790181168828
12236239 1 17703793630151044999
12507560 18 17676485064247667193
13140716 1 18194959876079407336
13533116 47 18060136505323499119
13581323 91 16343987987576047775
13911987 19 18117015445173043028
14115302 16 17560518529557785751
14386348 63 17894352185047149658
15375358 24 17822013125097082562
15375462 189 17703788141109176106
15848702 151 18408603660937007943
16752209 62 14707776263582609817
16945 1 18339641243280701132
1813 80 18057900064829349022
200 152 18272086102198037775
20279233 1 17676492747980796786
20600515 1 15195014915456265105
20645477 70 18335417924814126182
21267235 1 18343027700238936278
21285901 2 17967810509754438494
23175994 123 18186806889194371412
23402539 116 18342452647051921941
23419403 2 13926296049914877849
23526113 38 17967251996417798608
23557571 272 17023179414255984092
23558518 356 17899141520797098932
23559900 14 18188208809484880209
2748010 2 18194961830284265340
474 4 17914888971101155704
4990 188 17821723940680572571
633830 44 17313096471789490343
69090 78 17968373541766139347
77492 1 17775571948235498271
81228 2 17970069950621462964

> <PUBCHEM_SHAPE_MULTIPOLES>
379.56
9.25
2.12
1.53
2.29
0.64
-1.19
-3.01
1.81
-2.37
0.22
1.28
-0.1
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
746.942

> <PUBCHEM_SHAPE_VOLUME>
229.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$