70041148
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17
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10
5
15
17
35
3
1
2
5
10
1
2
3
4
5
6
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8
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Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
19
16
52
45
36
50
49
59
64
58
67
37
12
86
33
68
85
90
18
39
13
34
70
79
76
9
42
25
53
75
60
40
14
84
28
5
57
27
61
20
77
30
51
55
4
43
31
17
81
10
26
48
6
62
88
82
47
11
80
89
29
7
23
24
38
54
41
83
2
32
66
73
72
56
44
87
15
3
21
8
35
78
22
71
63
74
65
46
69
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.18
10 0.33
11 0.27
12 0.27
13 0.37
14 0.37
16 0.41
17 0.57
2 -0.57
21 0.31
22 -0.15
23 0.62
24 -0.15
25 0.08
26 0.08
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 -0.15
32 0.28
33 0.18
34 0.28
4 -0.36
5 -0.81
51 0.37
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.84
7 -0.62
8 -0.8
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 8 donor
3 15 18 19 hydrophobe
3 6 7 16 cation
3 7 9 23 cation
6 20 21 22 24 25 26 rings
6 27 28 29 30 31 33 rings
6 5 6 11 12 13 14 rings
6 7 9 16 20 21 23 rings
34
1
0
1
0
0
0
0
1
3