70458340
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61
16
8
8
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6
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6
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6
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6
6
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6
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6
6
6
6
6
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6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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29
18
28
7
8
11
9
10
14
25
28
55
10
31
32
9
33
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36
37
38
12
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13
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42
15
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44
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48
21
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49
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51
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52
26
53
27
27
54
30
56
57
58
59
60
61
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
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29
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33
34
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41
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61
Conformer
RMSD
7
2012.05.21
1.4
Diverse Conformer
ID List
6
2012.05.21
5
63
27
71
77
2
34
51
68
42
62
53
17
37
3
41
61
48
58
59
28
36
14
73
21
6
4
67
20
64
10
56
18
69
29
76
31
23
25
55
74
83
79
22
8
60
13
38
82
44
12
16
7
80
54
78
47
46
52
26
30
66
50
9
72
33
39
15
49
45
40
11
1
19
57
43
65
35
81
24
75
32
70
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.33
10 0.37
11 0.27
14 0.1
15 0.06
16 -0.15
17 -0.15
18 0.42
19 -0.15
2 -0.57
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 -0.15
27 0.1
28 0.57
29 0.23
3 -0.57
30 0.06
4 -0.81
47 0.15
48 0.15
49 0.15
5 -0.84
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 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
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 29 hydrophobe
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 14 16 17 19 20 22 rings
6 21 23 24 25 26 27 rings
6 4 5 7 8 9 10 rings
30
0
0
0
0
0
0
0
1
6