118216
  -OEChem-10091909293D

 22 22  0     1  0  0  0  0  0999 V2000
    3.2978   -1.8867   -0.3182 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    0.8387   -0.3594 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    2.8572   -0.1730 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -2.8831   -0.1761 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.1829    0.1283 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -0.0590   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0159   -0.2226    0.7039 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5220   -0.0890    0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.0046   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.9556   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    1.2302   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -1.1839   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    1.2857   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.1282   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    0.1066    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732   -0.3498    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354    0.8282    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.9327    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.9042    0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    1.0111   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.2478    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -2.0468    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
10
19
14
4
15
11
18
17
1
16
13
9
7
3
6
5
8
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 0.23
11 0.11
12 0.11
13 -0.15
14 -0.15
15 0.11
2 -0.23
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.36
7 0.23
8 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001CDC800000002

> <PUBCHEM_MMFF94_ENERGY>
39.7879

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335136441099508668
10616163 171 18339924943377908566
10967382 1 18410854369211782355
11132069 177 18411128130627722129
12011746 2 18413668028326461581
12173636 292 18338792321646424084
12236239 1 17821728347005678004
12553582 1 18338785823286843992
14790565 3 18410864239421993473
14993402 34 18410006663206354085
15196674 1 18338797810440392261
15375462 6 18411136901198808374
16945 1 18268137845962947091
193761 8 17761771063336493251
20510252 161 18341894035036893505
20645477 56 18410853291459899208
20645477 70 18201722795660519670
20871999 31 18338792450184427350
21029758 27 18260269685236908045
21267235 1 18336554879686707016
2297311 6 18341342132314143044
23402539 116 18343014527558382806
23463225 33 18336542720534214707
23557571 272 18271534126218848092
23558518 356 17830172402912293361
23559900 14 18271521000772255288
2748010 2 18410846634213052655
3286 77 17274810320989179339
34934 24 18336823190799612994
350125 39 18194966245030571442
3545911 37 18409731764167367508
43471831 8 18263358084434469019
44154327 71 18410012139189455734
474 4 17386013926944072948
5104073 3 18337953385394119272
537710 114 18335423482116639845
58051976 378 18412826880846461350
7364860 26 18124311876584945681
81228 2 17981296170209199315
9709674 26 18413111671422568558

> <PUBCHEM_SHAPE_MULTIPOLES>
332.54
9.39
2.73
0.78
3.37
0.36
-0.06
-1.55
0.34
0.23
0.35
0.27
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.243

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$