57525831
  -OEChem-04242413473D

 37 39  0     0  0  0  0  0  0999 V2000
   -5.3586    4.0430    0.7153 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.2622    2.5759    0.3035 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    2.9419   -0.4237 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.7457    1.3827 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -1.3678   -0.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -3.1799    1.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.8650   -0.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993   -1.9787    2.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -2.1585   -0.4903 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -1.3685   -0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093   -2.5281   -1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.1763    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2725   -2.5189    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.8837    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -1.4829   -1.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.8120   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356   -0.4402    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    0.1249   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -0.0589   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862   -0.1425   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719    0.6977   -1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591    0.2649    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.0271    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    1.9453   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    1.5126    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6026    2.3527    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -3.4732   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -2.7114   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -1.7926   -2.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.5349   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -0.9378   -2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663   -0.3145    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.3912   -2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815    0.4072   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -0.3855    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7310    2.5859   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3444    1.8149    2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  2  0  0  0  0
 22 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525831

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
110
107
93
21
57
102
94
56
113
38
18
28
88
111
1
104
69
117
100
89
115
61
41
29
80
11
91
66
58
47
49
54
79
82
55
50
108
25
118
60
12
17
70
39
103
77
97
6
36
13
51
67
59
35
44
64
16
48
33
72
40
76
46
105
86
34
42
9
62
78
98
24
116
23
73
87
101
53
119
114
32
37
27
75
68
5
65
95
90
45
22
10
15
26
106
31
92
2
30
43
83
52
14
71
81
85
4
109
63
20
8
112
96
19
74
7
99
84

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.11
10 0.12
11 0.3
12 0.09
13 0.63
14 0.48
15 0.28
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.34
20 0.08
21 -0.15
22 -0.15
23 1.3
24 -0.15
25 -0.15
26 0.11
3 -0.34
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.34
5 -0.36
6 -0.57
7 -0.36
8 -0.57
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 9 10 12 13 14 rings
6 10 12 16 17 18 19 rings
6 20 21 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1

> <PUBCHEM_CONFORMER_ID>
036DC64700000003

> <PUBCHEM_MMFF94_ENERGY>
78.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.69

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17702941410525196849
10928967 22 7924185301383811761
10937287 8 18342737382383538055
11135609 201 18342460340040034537
11477941 20 17340675701720807940
11640471 11 18266443348690739623
11720765 8 17413038591040743150
12363563 72 11242554223488374511
12422481 6 17314485094782415376
12788726 201 17246701525142336822
13103583 49 13262676998224838389
13544653 18 8070025549582036047
13590594 115 17763468314116352178
13944108 23 17551520946614605617
13965767 371 18116153273000090119
14251764 38 18125442162012203988
14251764 75 18341902840258355745
14537116 161 15409195181365836121
14739800 52 18126821980485060162
14848178 5 8935002533896308956
14950920 106 14851892486134180189
15142526 21 18334862667410272225
15163728 17 18201166554435120934
20775530 9 9727631704964594221
21401589 2 18338805605948349273
21756936 100 18334301993325755166
21864079 5 18271243816414956861
22122407 14 17906186053458540249
23503958 8 10665221549372939343
2838139 119 18130220571127527272
3027735 51 12073441381636600582
3472631 163 18200312109557511349
4280585 95 12031795730015619524
46194498 28 14906743853079234393
469060 322 17531529914213489223
57724786 102 18124314905074420285
7288768 16 18260552238234176779
7808743 9 18273210907072888303
7970288 3 8357960170413323029
88748 71 9006473028113212517

> <PUBCHEM_SHAPE_MULTIPOLES>
490.73
11.43
4.15
1.93
5.23
1.94
-0.31
15.98
-0.56
0.05
-0.87
-0.32
-1.11
-0.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1057.034

> <PUBCHEM_SHAPE_VOLUME>
276

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$