45920872
  -OEChem-05102416273D

 46 48  0     0  0  0  0  0  0999 V2000
    3.3443    1.7564   -2.4575 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5968    0.0125    1.2563 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -0.3113   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -0.7525    1.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    0.0625   -1.0121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3839    3.8854    0.4362 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.7387    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.2031    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6256   -2.1343    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902   -0.8221   -1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    0.4333   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    0.2018    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.9283    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.4124   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.9492    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822    2.1599   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.7054    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    2.2309    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    0.7981    0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.4576    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8297   -1.2341   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.7179    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -2.3117   -1.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673   -3.7673   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -3.5691   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -2.0681    1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967    3.1453    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -0.3255    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    0.2946    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.2025    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5078   -2.7773    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -2.0814    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -2.6194    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812   -1.4439   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5135    0.1716   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4832   -1.2582   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    0.7662    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    2.9239   -1.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9716    3.7784    0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -2.8801    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -2.1680   -2.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2672   -4.7508    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0387   -4.3971   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -2.0656    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -2.4665    0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.7117    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6 27  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45920872

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
29
61
53
64
16
58
62
43
47
39
33
28
11
14
66
9
18
42
59
23
57
40
60
49
54
19
20
38
44
25
41
21
48
63
27
51
13
56
26
12
10
52
36
65
15
31
2
32
17
22
24
35
4
7
55
50
45
37
34
8
3
6
30
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
11 0.08
12 0.08
13 0.03
14 0.11
15 -0.15
16 -0.15
17 -0.18
18 0.11
19 0.33
2 -0.08
20 0.04
21 0.23
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.28
27 0.49
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.56
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 9 10 hydrophobe
5 2 5 19 20 21 rings
6 11 12 13 14 15 16 rings
6 20 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02BCB26800000001

> <PUBCHEM_MMFF94_ENERGY>
85.1807

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.748

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18260537927525206282
10928967 22 18125446563995155710
11796584 16 18271811156109687334
12403259 327 14259134854705183983
12422481 6 17846513525334901510
12553582 1 18265320889110541691
12633257 1 15410053031239491366
12788726 201 18337684108852808041
13009979 54 18336831982444895388
13726171 33 17985859083446177952
14844126 61 18412822473898785985
14866123 147 18412826872520459195
15064986 96 17978804402588803409
15439362 3 17330273867226380009
15484559 13 14286355030060791932
17349148 13 17967534580176586032
17909252 39 18194689387428774858
20775438 99 16971654396582463143
22393880 68 17750216119277491622
23559900 14 18201711805150465048
23598288 3 18336275595581459581
23728640 28 18341046316557695049
397830 11 17988347253306605288
463206 1 18119807173325267979
484985 159 18409440380664467935
70251023 43 18192706976390259883
7970288 3 18123467443218301655

> <PUBCHEM_SHAPE_MULTIPOLES>
543.74
11.99
4.53
1.7
14.35
0.01
-0.53
-6.73
-0.53
-6.92
-0.51
0.85
-0.4
-2.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1138.359

> <PUBCHEM_SHAPE_VOLUME>
314.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$