155277
  -OEChem-10171906203D

 22 23  0     0  0  0  0  0  0999 V2000
    0.1151   -0.6064    2.8840 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    2.5877    0.3760 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -3.0675   -0.5477 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    0.6919   -2.5686 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    2.1477   -0.0291 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    0.3701    0.5158 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   -0.1025    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -0.2454   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.2320    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    0.1724   -1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057    0.8618    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -1.5045   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6215    0.3178   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -0.0865    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1831    0.7105   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8792   -1.6556   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1884    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197   -0.5481   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    0.2732   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -0.1878    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -2.6277   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7900   -0.6894   -0.5580 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 15  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  1  0  0  0  0
  8 12  2  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  2  0  0  0  0
 12 16  1  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  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155277

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 0.11
13 0.11
14 -0.15
15 0.11
16 -0.15
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 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>
00025E8D00000001

> <PUBCHEM_MMFF94_ENERGY>
53.5784

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342174423761482909
11640471 11 17967817093923757685
12236239 1 17967807258379616759
12500047 106 18272642472251323990
12788726 201 17681288959256306866
13140716 1 18124593348221224339
13965767 371 17684369455824714932
14787075 74 17386863879291230843
14817 1 10409177589381421755
15342168 16 16081670965913382924
16752209 62 18339350959616333823
16945 1 18411423937730873343
17357779 13 16056884619606957712
18186145 218 17703801300973217615
19422 9 17967248727963711579
19765921 60 17749116590528342673
200 152 16950552303196256959
20510252 161 18201719548432823353
20600515 1 18272646865744794592
20645476 183 18259984898618885711
20645477 70 15841557340512870844
21756936 100 17387438889418036172
22149856 69 17476915754920246917
23175994 123 16486977340238064760
23366157 5 17972883558011703759
23402539 116 18272358780897298572
23419403 2 16771256178884626410
23493267 7 18260834769915442419
23526113 38 16917065512641496058
23557571 272 18131070484703876336
23559900 14 18060143103131101430
23598288 3 18115881860884333738
23598291 2 17822007639938633631
23598294 1 18338219536238851059
2748010 2 18126831914918663721
298252 57 18408326570636713811
34934 24 18188199902071270553
350125 39 17621324537630745329
474 4 17312824874794552304
633830 44 17458636583273179247
7364860 26 17912641298545261239
77492 1 17967525787729599871
8272917 22 16733532811546419827

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
7.88
2.42
2.01
2.66
0.68
-0.65
-3.55
1.64
-2.52
0.41
1.99
0.16
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.264

> <PUBCHEM_SHAPE_VOLUME>
249.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$