6918553
  -OEChem-04262410003D

 45 47  0     0  0  0  0  0  0999 V2000
    2.5093   -1.0299   -2.6068 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    4.0165    1.5970 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1098   -1.8561    1.5858 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.8520   -3.1191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.9160   -1.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -3.2367    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -1.0625    2.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.2574    0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    2.3762    1.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -1.0383    0.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -0.0463    0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.6004    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656    1.0711    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    2.6595    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5536   -0.8034    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -0.8162    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -1.8871   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851   -1.8672    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -2.9380   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -2.9282   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.2369   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.3125   -2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.4076   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526    1.3061    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0049    1.6603   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    2.5586    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    2.7357   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064   -0.1499    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898   -0.9902    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    1.8097    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    1.6745    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655    1.0784   -0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    0.8785    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    3.6407    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    2.7159   -0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    3.0964    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -0.0051    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -3.7671   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -3.7536   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.6364   -0.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -1.8268   -3.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -0.2507   -2.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751   -1.4017   -2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    1.1790    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    3.7046   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918553

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 -0.76
11 0.37
12 0.37
13 0.27
14 0.27
15 0.1
16 -0.15
17 0.08
18 -0.01
19 -0.15
2 -0.11
20 -0.15
21 0.2
22 0.28
23 0.11
24 -0.15
25 0.19
26 0.11
27 -0.15
3 1.45
36 0.36
37 0.15
38 0.15
39 0.15
4 -0.19
40 0.42
44 0.15
45 0.15
5 -0.36
6 -0.65
7 -0.65
8 -0.84
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 hydrophobe
1 10 donor
1 2 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
1 9 donor
6 15 16 17 18 19 20 rings
6 21 23 24 25 26 27 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0069919900000001

> <PUBCHEM_MMFF94_ENERGY>
77.3458

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.916

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16372447785526289950
11244481 83 14056996139907437502
11513181 2 17266368086122519373
11640471 11 17827343686059226438
12035759 4 18271508880616840573
12173636 292 18196098952550625983
12422481 6 17825928357386715816
12788726 201 17986669479771345157
128993 33 17971500586683362036
13583140 156 17604148117521619315
13965767 371 18264194829799162224
14955137 171 18266184933055779410
1601671 61 18050013190123114194
17980427 23 17986646299590444162
20465049 17 18121250660166485367
20600515 1 17702948015879281408
21864079 5 18412828005869598875
23558518 356 18266463302501596049
23559900 14 17704080589737845268
3060560 45 18198350545762470399
3380486 145 17614526312727753634
35225 105 17028839906174146666
469060 322 17172646127715176755
474 4 17967539007728607803
484985 159 14209536563084911514
513532 50 17125630615047774269
539174 4 18114730620564377999
5845 1 17537119633613154146
5895379 119 17989203728839023721

> <PUBCHEM_SHAPE_MULTIPOLES>
531.56
6.83
4.54
2.5
6.45
1.87
1.21
3.42
0.13
-0.96
-1.2
-1.9
-0.81
-1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.521

> <PUBCHEM_SHAPE_VOLUME>
312.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$