119363
  -OEChem-10171907463D

 21 23  0     0  0  0  0  0  0999 V2000
   -0.8786    3.2086   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861   -3.1878    0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311    2.4328   -0.0031 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687   -0.7680   -0.0007 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    2.1048    0.0016 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -1.2725   -0.0012 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -1.8159   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    0.3588    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432    0.2977    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -0.9612    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688   -1.0550   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    1.3850    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.2377    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.3377    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5735   -1.5451   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8015    1.0371    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014   -0.3012    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129    0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -0.5927   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941    2.3034    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665   -2.6122   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  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  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119363

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 0.14
12 0.11
13 -0.15
14 0.11
15 -0.15
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 17 rings
6 9 11 13 15 18 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>
0001D24300000001

> <PUBCHEM_MMFF94_ENERGY>
46.656

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18268971147814324978
10411042 1 18122344842125826155
10498660 4 18410013217179170596
10608611 8 18411416198379478808
10616163 171 18411982464053304278
10906281 52 18270698531893963647
10967382 1 18410856589926119719
11405975 8 18409446973396763882
12107183 9 17975970964986689618
12236239 1 17894915084120404850
12390115 104 18200330839735991105
12403259 226 18412538804320881016
13140716 1 18410014333812106218
138480 1 16537076210022542211
13862211 1 18411697712438325487
14787075 74 17754737452819792738
14790565 3 18124884452114407169
15042514 8 18409733958663898035
15196674 1 18410856551102881828
15442244 35 18265331699400599242
15536298 74 18413108381614068060
16945 1 18266459810746087783
17492 89 18409166571819758730
17804303 29 18411983525115266020
19591789 44 18410293571601621707
200 152 18060414698923492511
20510252 161 18342459205968168993
21029758 11 18341325674157739525
21065198 57 18410855452055276386
21267235 1 18410019827028136019
21501502 16 18410009948914260274
221490 88 18337960090397593954
2334 1 18338797939131090631
23402539 116 18343294847721640743
23557571 272 18272377463957407508
23558518 356 18188215415303083850
23559900 14 18343016645810787170
238 59 15876702958896020341
245318 6 16521606639903757588
2748010 2 18341047527052416767
335352 9 18338797784781410676
34934 24 18337949095017526531
350125 39 18337955589219165588
3545911 37 18410294752638409380
4214541 1 18410856533896385536
474 4 17531535398844729716
5104073 3 18409730651370054976
559249 180 18264202522281086282
59755656 215 18339362959575721390
77779 3 18410857676795516686
8809292 202 18335142020003745138
9709674 26 18342181029247085070
9981440 41 17468763343749511840

> <PUBCHEM_SHAPE_MULTIPOLES>
420.8
10.15
3.43
0.66
5.39
0.66
0
-0.22
0
-1.91
0
-0.02
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.992

> <PUBCHEM_SHAPE_VOLUME>
261.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$