56973486
  -OEChem-05132414193D

 32 34  0     0  0  0  0  0  0999 V2000
   -6.4452   -2.1678   -0.4915 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.3115   -0.2682 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -0.8337   -0.6613 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    2.2004    0.4865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    2.6957    0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.9505   -1.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -2.9803    0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    0.3344    0.8679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -2.3974    0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5039   -0.0577    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.6005    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -0.7537   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -1.3695    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.0173    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.7929    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2684    0.7515   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.5715   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.1368   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    1.1843   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960   -0.1673   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    1.3296    0.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    0.4599    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -0.7500   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -0.4078    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    2.6314   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -2.1838   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9465    1.9372   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148   -0.4672   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    2.3282    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -3.3529    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1062   -2.2167    0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5217    0.7185    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
23
10
24
6
30
19
27
9
26
20
15
29
5
11
22
12
13
28
16
25
8
14
18
21
2
7
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.06
10 0.21
11 0.09
12 0.09
13 0.11
14 0.47
15 0.47
16 -0.02
17 -0.15
18 -0.15
19 -0.15
2 1.5
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.08
30 0.4
31 0.4
32 0.15
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.75
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
5 3 16 21 22 23 rings
6 10 11 12 13 14 15 rings
6 11 12 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
22

> <PUBCHEM_CONFORMER_ID>
036558AE00000001

> <PUBCHEM_MMFF94_ENERGY>
57.5011

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18040435498910279363
10595046 47 18411983559311610505
10693767 8 18129107723864097078
11488393 25 17773616926278414159
11578080 2 12758016674539875254
11963148 33 18335974354759915587
12107183 9 17621607107728944273
12236239 1 17918278631846374329
12403260 363 18261672567827022616
12553582 1 18270945895760517461
12596602 18 17346320440262742979
12730499 353 18335428958516193706
12788726 201 17345760681253816361
13167823 11 18272088292736866821
13402501 40 18334297612654279107
13533116 47 16588295052226478696
13862211 1 18408881837025459402
14341114 176 18342183245892989969
14528608 73 18409450297179178796
14576447 43 18412542102391274290
14767858 380 18336271240225905780
14787075 74 18335139795310386307
14790565 3 18411143549391918793
15142383 8 14117529709572354811
15196674 1 18410855443333446995
15510800 12 17243309494382234755
15537594 2 18202559605639886255
15927050 60 17478047619359237997
17349148 13 17822294569618865696
17492 89 18196652887157034142
17834072 33 18413952784658004337
1813 80 17603591803171377229
200 152 18273496762473252785
20028762 73 18342735230136171446
20645477 70 18342461396359330742
21054139 6 18410008861950281567
21267235 1 18341055207250637391
21344244 181 17631750330366360974
21673915 165 18409729577876085007
221357 26 18341893008549791317
22393880 68 18191587445851105158
22950370 63 18343303656578440121
23402539 116 18409728456446665116
23522609 53 18195558980208683609
23559900 14 18339915022256539113
2748010 2 18339374075610069890
2871803 45 18408318865344013309
3323516 105 18411976957746429536
335352 9 18408610280161969868
350125 39 18409448046880326024
4073 2 18187370952229936555
4325135 7 18410293609723408751
465052 167 17988928911420155917
484989 97 18191597547493489650
5104073 3 18341890758329872409
59755656 215 18335989696820076126
6913067 236 17821720641686727540
7495541 125 17846775230302419824

> <PUBCHEM_SHAPE_MULTIPOLES>
453.53
13.6
2.61
0.85
9.15
0.66
-0.12
3.06
-2.25
0.23
0.17
0.22
-0.03
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.069

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$