58306274
  -OEChem-04252421063D

 39 42  0     0  0  0  0  0  0999 V2000
   -5.9957    2.3601   -2.0800 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.6189    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.1996   -0.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -2.7602    0.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578   -0.5294    0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -2.4010    0.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891    0.6652    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9659   -0.1436   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409    0.0797   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604   -1.3108   -1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9764   -1.0416   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039    0.5649   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483   -0.2267   -0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    1.8147    0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2709    0.1721   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936    0.3952    0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    2.1430    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    1.3285    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.6813    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5030    0.0030    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030   -1.9407    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    0.7866   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2892   -0.2682    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3062    1.2990   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837    0.2444    1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0923    1.0278    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -1.2999   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6895   -2.2594   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -1.5722   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    1.6443   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    2.4522    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0990   -0.4573   -0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    3.0393    1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    1.6026    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -3.4096    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4001    0.9908   -1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -0.8702    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1951    0.0349    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030    1.4197    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58306274

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.11
10 0.28
11 -0.29
12 -0.15
13 0.03
14 -0.15
15 -0.15
16 0.62
17 -0.15
18 -0.15
19 0.62
2 -0.57
20 0.12
21 0.69
22 -0.15
23 -0.15
24 0.11
25 -0.15
26 -0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.24
6 -0.49
7 0.03
8 -0.14
9 -0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 7 8 9 10 11 rings
6 20 22 23 24 25 26 rings
6 5 6 13 16 19 21 rings
6 7 8 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0379AEE200000001

> <PUBCHEM_MMFF94_ENERGY>
124.4857

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.758

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18114467854523478080
10835480 77 18200870777286269520
11089746 13 16630526250088145696
11646440 116 18410867559341783009
12236239 1 16773799173275261149
12403259 118 17458350749505978597
12403259 415 18335423443435261732
12422481 6 17675925378284371903
12616971 3 17240768436208257510
12969540 114 18411973634053581527
13103583 49 15285361721343567415
13402501 40 18412824694392200600
13533116 47 18272092639523735038
13878862 14 18059841871331806648
14123256 34 10879982593238371293
14856354 85 15647062572886581179
15183329 4 15195567888242940177
15196674 1 18341898545195509746
15238133 3 16950568766022336660
16079462 125 18408599249541709053
17138139 8 14476374033810945109
17980427 23 18190461752166139772
18608769 82 18339361976787859107
19304671 126 17248895782070842877
20157964 124 17989490710464811918
20281389 69 18335421270266160377
20511986 3 18341601629621602310
20567600 254 18410567379850653916
20645477 56 18407759244206381429
20715895 44 18408880724639888436
21033648 144 18343019986904947239
21033648 29 18113338570736131789
21150785 3 17418367005004216981
21236236 1 18270399511765417367
21279426 13 18412267203268190734
21859007 373 17969492719679866676
23081809 10 14851895754709416789
23522609 53 14057585396314274295
23559900 14 18272375291384359446
23569914 152 16830084002878203445
2838139 119 17632860823539450153
2916195 48 18411982472700572553
335352 9 18413393129482615174
34934 24 18411697686067109015
3545911 37 18412269436882864284
4015057 19 17846492677647789625
4073 2 18337114578983219586
4340502 62 18410578374782269950
465052 167 12540692622558679864
5104073 3 18411142458776395850
5385378 56 18262524680374458123
53917941 68 18410564111660415703
5969126 39 18055910146610812287
59755656 215 18339083696844362494
7226269 152 18411982468195005193
9995097 60 18412549829269483346
999808 66 9007060196754239137

> <PUBCHEM_SHAPE_MULTIPOLES>
513.44
17.16
2.44
1.27
0.88
0.67
0.18
-10.55
-0.47
-0.69
0.2
-1.27
-0.49
3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1137.642

> <PUBCHEM_SHAPE_VOLUME>
280.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$