526307
  -OEChem-10171907463D

 21 23  0     0  0  0  0  0  0999 V2000
    2.7724   -2.9684   -0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -2.9686    0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.3449    2.6545    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3446    2.6545    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2516   -0.6222   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -0.6220   -0.0009 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.4798    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.6664   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.6711    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.6505    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.6504   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.1049    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.1047    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.2444    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    1.2446   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.1096    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.1095    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441    2.7018    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.7017   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
526307

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 0.14
12 -0.15
13 -0.15
14 0.11
15 0.11
16 0.11
17 0.11
18 0.11
19 0.11
2 -0.11
20 0.15
21 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 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>
000807E300000001

> <PUBCHEM_MMFF94_ENERGY>
44.0053

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16249128387422746891
10608611 8 18410572889935212896
10616163 171 18412263964588835135
10967382 1 18410855460165312423
11405975 8 18409165511146790512
12107183 9 17905888076346176211
12390115 104 18200049377792018297
12500047 106 18411133602437136553
13140716 1 18335981978230673210
14178342 30 18337377340322782210
14866123 147 16758606946484676442
15042514 8 18265337390549225795
15196674 1 18410573985151912356
15420108 30 15251317168897650496
15442244 35 18267303131922346322
15536298 74 18341332271021680436
16945 1 18410575084663221830
17492 89 18410855426154376835
1813 80 17095810914999172462
18186145 218 17822291219639125527
19591789 44 18337391518310792147
200 152 18059852861392890161
20510252 161 18198347453459935592
20645477 56 18261111816628104357
20645477 70 18273218586379572294
21065198 57 18410573976825358136
21267235 1 18410864260516469603
21421861 104 17679013791137032930
21501502 16 18410571794718143174
221490 88 18337961185519302386
22393880 68 18340495534167242460
23366157 5 18114183012893683338
23402539 116 18342450457430848031
23557571 272 18273220789296855285
23558518 356 18042411390093552050
23559900 14 18270114600782993994
245318 6 16449547954785997844
335352 9 18194402182332506719
34934 24 18338793408394546834
350125 39 18410295804430805577
3545911 37 18410575088958065726
4214541 1 18410856538312931973
474 4 17677055766875500916
5104073 3 18409167705500760289
543358 83 18339365141566313192
559249 180 18336823079019985970
58051976 100 18411138034785630438
59755656 215 18409730651364948542
69090 78 18411698790427397107
7364860 26 18412825764123504014
77779 3 18410576188469888356
7832392 63 18410853239857079028
9709674 26 18412548686613452199
9981440 41 18264766743723799184

> <PUBCHEM_SHAPE_MULTIPOLES>
420.8
10.56
3.41
0.66
0
0.56
0
-2.14
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.889

> <PUBCHEM_SHAPE_VOLUME>
261.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$