56923559
  -OEChem-05092406413D

 18 18  0     0  0  0  0  0  0999 V2000
    2.4077    2.9066   -0.7229 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.6910    0.7455 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.3074    0.1877 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9327   -0.7785   -0.6603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538    1.6266    1.8756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0630   -0.4107   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -1.4458   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    0.8702   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093    1.1159   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -1.2001    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6483    0.0808   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.6669   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -0.0956   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -0.4731   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.8544    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661   -2.4429    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.6752   -0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -1.4147   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  3  0  0  0  0
  5 15  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
56923559

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.11
11 -0.17
12 -0.18
13 0.13
14 0.49
15 0.49
16 0.15
17 0.15
18 0.15
2 -0.11
3 -0.83
4 -0.56
5 -0.56
6 0.03
7 -0.15
8 -0.15
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 4 acceptor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
036495A700000001

> <PUBCHEM_MMFF94_ENERGY>
42.2695

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18333446564857839214
11471102 22 17968104109450127328
13009979 54 18058456400221956426
13140716 1 18045773748755121488
13296909 8 17487603144350976283
14144814 61 18411983524709246527
14251717 144 18334290972318224294
14787075 74 17548988101320029591
15375462 478 18059285487887060655
15442244 35 18266459810698433150
16945 1 18260553329192773540
200 152 18343013402946987551
20279233 1 16877946026959879067
20559304 39 18202845456744743664
20645477 70 18113328696095108775
20671657 1 18409455816771369006
20871998 22 18194959635282261486
21524375 3 18197506331713335388
2255824 54 18408608071684044982
22802520 49 12678639480997576331
23048698 100 18337111262651074045
23402539 116 17346591993838703861
23419403 2 15329556273695098742
23526113 38 17313099713899026328
23557571 272 15698006232035250545
23559900 14 18408878542675130811
23598291 2 18198070183367074602
2748010 2 18046608033335974700
312423 11 18272104776684328659
4175511 71 18121516660676650228
474 4 18263925621433924780
537710 114 18130227176739424393
54173680 148 17614270066758042310
6992083 37 17981614770777130561
7364860 26 18409165541385472358
7615 1 18271533013542626609
77492 1 18273498974666097271

> <PUBCHEM_SHAPE_MULTIPOLES>
304.75
7.2
2.65
1.07
6.1
0.64
-0.45
-1.76
0.07
-3.62
-0.12
0.72
0.33
-1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.339

> <PUBCHEM_SHAPE_VOLUME>
182.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$