154282
  -OEChem-10171907053D

 22 23  0     0  0  0  0  0  0999 V2000
    0.2154   -0.1759   -2.9434 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    2.8945   -0.1372 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -2.8903    0.2046 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.1596    2.6710 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -0.0239   -0.4044 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639    0.0266    0.4448 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5495   -0.0043   -0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    0.0031    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851   -0.0786   -1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3069    0.0657    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    1.2125    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -1.1993    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    0.0616    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.0827   -1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    1.2193    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -1.1922    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -0.0127   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    0.0171    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095    0.1235    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -0.1406   -2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5311    2.1604    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5310   -2.1280    0.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154282

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 0.11
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 0.11
18 0.11
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 17 rings
6 8 11 12 15 16 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>
00025AAA00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4013

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703800214620785278
11132069 177 18202274827685326305
11582403 64 17194832863092372200
11725454 13 17484764235171556504
12119455 92 17132395012165168406
12236239 1 17603308154323710921
12403259 415 17774997964442911928
12633257 1 18270382997209567384
13083527 12 17265515316181999271
13140716 1 18265906941993286913
13538477 17 17895482539035616323
13581323 91 18334855004539801842
13583140 156 18055604293229989104
14115302 16 17749402511022629255
14863182 85 18335150756647856383
15375462 189 17530681034990762688
15375462 478 17240766164144118957
16945 1 18410284817898869345
17980427 23 17843386617566130949
18175812 5 17703791448249701356
18186145 218 15410888548766017456
200 152 16298385768694650633
20028762 73 18056487373262540911
20233049 118 18186809092939621845
20344682 1 17775011167251416725
20510252 161 18340773628435426897
20600515 1 18340505429376753509
20645476 183 17313679259975682315
20645477 70 14779537964211773944
21486144 27 16916774219585909176
23366157 5 17608651944561060957
23402539 116 18342738529023690191
23419403 2 16967117738559030190
23557571 272 18271533004762930693
23559900 14 18342463651396398822
23598291 2 17169563010599877438
2748010 2 18049167670725349413
3286 77 16988292970941962109
350125 39 17977391538246584235
4072396 5 18187920652224846315
474 4 14908179772310246722
59755656 215 18337114453896625903
69090 78 17346595288084063439
77492 1 17603309258109206959
81228 2 18126875731964391465
8272917 22 15195021405246788093

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
8.74
2.05
2.03
1.13
0.01
0.61
0.12
-2.8
1.49
-0.1
-2.27
-0.03
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.857

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$