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5
10
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
2
10
40
74
71
67
37
72
21
73
12
16
27
58
38
55
23
28
14
54
60
30
75
15
50
3
32
57
61
64
41
62
1
9
70
45
24
51
52
20
42
47
25
66
56
44
29
63
49
8
69
53
4
31
11
22
36
19
35
34
5
43
13
68
39
48
7
33
6
17
26
46
59
18
65
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.33
10 0.37
11 0.27
13 0.1
14 0.06
15 -0.15
16 -0.15
17 0.42
18 -0.15
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 0.12
25 -0.15
26 0.1
27 0.57
28 0.23
29 0.06
3 -0.57
4 -0.81
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.37
6 -0.55
7 0.27
8 0.27
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 28 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 13 15 16 18 19 21 rings
6 20 22 23 24 25 26 rings
6 4 5 7 8 9 10 rings
29
0
0
0
0
0
0
0
1
6