7333765
  -OEChem-04262419013D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.7941   -0.2647   -1.8965 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494    0.2823    1.6592 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -2.3672    0.1739 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.2319    0.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1918   -1.6777    0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4829    0.1297    0.3565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -1.7954    0.1311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537    0.3440    0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    1.0091    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    0.7155    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -1.2745    0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1029   -1.1191    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    1.0995    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    0.6623    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    1.0358   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    0.5070   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4867    0.0563   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634   -0.1072    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    0.5324   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.6525    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.0741    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    2.1795    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417   -2.8057    0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    1.7269   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    0.7021   -1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5520   -0.4362    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    0.8076   -2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.1502   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333765

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 0.44
11 0.5
12 0.62
13 -0.11
14 -0.01
15 -0.29
16 -0.15
17 0.06
18 -0.11
19 -0.3
2 -0.08
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.38
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006FE78500000001

> <PUBCHEM_MMFF94_ENERGY>
47.1096

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18408039628404239665
10693767 8 18131068191434408470
11471102 20 18410569578562588763
117890 112 15430031063185013645
11796584 16 14548750477409667660
12011746 2 18408042922285245101
12236239 1 17561083618537049033
12403259 415 17386011620330239899
12616999 72 18334016086369608064
13140716 1 18196369449569842456
13583140 156 16805609204323925769
13760787 5 18410015394806230123
13862211 1 18342734105239042970
14251764 38 16370725920088703885
14576447 43 18130779083936126655
14911166 2 18341618139581194852
15048467 5 14273451496187949388
15196674 1 18339080384881238617
15475509 35 14045741508720349958
15961568 22 16443355290559489300
16945 1 18412824694106890000
17349148 13 17775287162008008835
18186145 218 17989484134374340953
18222031 100 17632852027694223857
200 152 18201992227896571905
20612939 158 18334859385939564094
20645477 70 18335977567241659851
21065201 7 15267342881880261795
21267235 1 18340495461021364490
21637258 2 15769774624466282788
23402539 116 16917071062071922129
23402655 69 18341044138840347381
23557571 272 16732990851161581637
23559900 14 17022900103774076106
25147074 1 18198066871804858520
2748010 2 18051973924651811144
296302 2 16950281806425032281
300161 21 14056990634038899613
3286 77 17345737621442645531
34797466 226 16588323686288286687
4990 188 17561092392944192740
5104073 3 18338800005200382089
537710 114 18411422795818354832
602551 16 15051152593785579319
633830 44 18041563512173023491

> <PUBCHEM_SHAPE_MULTIPOLES>
382.95
11.86
1.83
1.34
3.44
0.68
-0.32
-0.24
-5.52
-2.24
0.16
1.38
-0.15
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
776.048

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$