50885561
  -OEChem-04262412003D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.8563    1.7365    2.0574 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    0.0979   -0.3787 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.0465   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.3666   -2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.1845    0.6888 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    3.7145    0.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    1.9984   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -1.5045    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -1.4552    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159    0.7024    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    1.1470   -1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.4632   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    2.7167    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.6308   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.1661    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    2.0991    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    1.4823    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -2.7176   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -2.6644    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396   -3.8995    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -3.8756    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    3.0197    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761   -1.3365    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.4798   -3.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429   -1.6091    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635   -1.8347    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    1.0630   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    3.8020    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426    2.8305    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -2.7439   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -2.6568    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500   -4.8494    0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -4.8051    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -2.0789   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885   -1.4210    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    0.4734   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.9095   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -1.1818   -4.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4577   -2.0345    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 22  3  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  3  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50885561

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
80
95
67
93
26
99
78
50
39
98
75
38
94
56
36
76
15
92
17
20
32
82
53
77
46
85
71
14
87
89
90
16
84
55
5
13
62
91
60
83
23
35
51
21
2
57
79
25
27
18
11
59
42
22
73
28
49
86
12
88
10
65
6
54
8
96
63
69
72
19
9
66
97
68
34
24
1
61
81
4
31
40
43
37
58
33
3
29
47
48
45
30
44
70
41
64
74
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.33
11 -0.15
12 0.08
13 -0.18
14 0.08
15 -0.15
16 0.11
17 0.11
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 0.49
23 0.48
24 0.28
25 -0.2
26 -0.18
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
39 0.18
4 -0.36
5 -0.57
6 -0.56
7 0.03
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 2 5 8 9 10 rings
6 7 11 12 14 15 17 rings
6 8 9 18 19 20 21 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>
1

> <PUBCHEM_CONFORMER_ID>
030873B900000007

> <PUBCHEM_MMFF94_ENERGY>
84.2807

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18187644738498100475
11578080 2 17895468120598711805
12107183 9 18053677880234146913
12156800 1 17177459815190995942
12553582 1 17978503140392031762
12633257 1 18054517898253116675
12969540 37 18334011662179214554
13103583 49 18055649321492975715
13533116 47 18341615958180686683
13583140 156 18411410722686736037
14863182 85 18189902100589657380
17492 89 18411419484219267187
19319366 153 18127125505470972604
19930381 70 18408603651920117435
20291156 8 18051125887791092618
20775530 9 18261106331986931587
21133410 38 17980775041075760235
21421861 104 18199489760927780411
23559900 14 18265039259161404873
23598288 3 17909543957315383500
25222932 49 17839749502153513767
2818148 4 18194412099612660730
3117164 225 18196946470121118001
463206 1 18046916969769632402
57724786 102 13038891249277344714
7097593 13 18269559329767075840
7970288 3 18048597014842028986
86090 222 17749682890804338243

> <PUBCHEM_SHAPE_MULTIPOLES>
523.16
10.3
4.76
1.74
10.65
1.08
-1.54
5.91
3.2
-5.78
1.7
1.6
0.07
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.38

> <PUBCHEM_SHAPE_VOLUME>
297.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$