644958
  -OEChem-04232412503D

 25 27  0     0  0  0  0  0  0999 V2000
    6.1570   -1.1804    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.7590   -0.0014 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -0.1495   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    1.8743    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.3412   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    0.8107   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    0.5686    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242   -0.0525    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    2.0337   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.2567   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    0.5685    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.8031   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -1.4816    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.5661    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3266   -0.3691    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8761   -1.6708   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    3.0164   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    2.3290   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -1.7708    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922    1.6428    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.5295   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -2.5517    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3754   -0.1024    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -2.5743   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644958

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
5
6
3
2
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.11
16 -0.15
17 -0.11
18 0.15
19 0.15
2 -0.08
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.28
4 -0.57
5 0.05
6 0.09
7 0.48
8 0.04
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0009D75E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.5719

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11815895665319072646
10616163 171 18412546496311967487
10968037 39 18407762542514612791
11045515 52 17967812734569252861
11046707 91 18412263934824062249
11806522 49 18335421257792565612
12032990 46 18411138043243611437
12107183 9 17692537714858594955
12236239 1 18202285809621257416
12507557 5 12535626089994382539
12555020 224 18338225060121136423
12596602 18 13973961008508179742
12916748 109 9151176475714325807
12916754 54 18411703166851560648
13167823 11 18410572898630467151
13288520 33 18411420592009378599
13685833 64 18335706078812875499
13740256 8 18410294739447552363
13862211 1 18412542132709441407
13911882 115 17845943948494895030
14115302 16 17677059039286840631
1420 363 18343022181728330030
14251752 14 17385995118612143231
14251764 18 18272939341065680059
14252887 29 17560810926372573100
14350574 20 18334296457413142630
14576447 43 18260829272520911602
15196674 1 18410855494567242311
15242433 33 18409450310396429039
15352361 1 18410856577030908691
15880784 105 17489021668769494611
17834072 33 18335143102846732460
17834072 8 18260259734145414423
17857418 61 18409164390160507938
1813 80 17603584149080680853
18186145 218 16153707669510087173
19141452 34 18342739646079359143
200 152 18342455941286485192
20028762 73 18343578556071828774
20261772 1 17917426557674602910
20281475 54 18411141367886032065
20374829 77 18408319977803833539
20645477 70 18411419501156608102
21250096 35 18341612637675068353
21267235 1 18410300211072474066
221490 88 18118128206384484627
22485316 2 18410854382455393357
2297311 6 18202010889323835820
23035841 295 18408042892463255362
23402539 116 18408037398999337966
23522609 53 18121814714528739260
23557571 272 18271811164183079588
23559900 14 18410005576458581872
239999 70 18343869922615898830
26918003 58 18342737407741768049
2871803 45 18261108565047541930
3004659 81 18186517713372596490
3268164 11 16298658422045782927
335352 9 18410292493907657173
351380 3 18408884040117192498
4047638 21 9295290547436398688
4214541 1 18410856534318690497
4325135 7 18335706057538116028
465052 167 18272376407327153814
4921388 177 16081658884745515643
5104073 3 18342176673917762192
5283173 99 18115015308630898325
542803 24 13623526852957358351
559249 180 18409445861100545059
59682541 35 18271234015911459370
59755656 215 18410577241291290374
7495541 125 18060697316899587488
77779 3 18411138043407011809
83771 10 18411698798679715089
9709674 26 18409737239670869378

> <PUBCHEM_SHAPE_MULTIPOLES>
348.79
12.84
1.94
0.62
2.69
0.11
0
-6.34
0
-0.33
0
0.05
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.73

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$