70029842
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30
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51
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63
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33
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12
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15
30
42
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1
19
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53
1
1
21
2
29
25
56
2
1
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10
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
57
54
68
40
19
65
52
55
58
63
47
43
36
29
64
61
45
28
42
62
21
15
25
13
60
50
41
67
49
38
26
32
22
20
12
33
66
44
18
27
56
59
23
39
34
24
51
48
14
11
53
2
31
35
17
37
9
4
30
5
10
46
16
8
7
6
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
44
1 -0.18
10 -0.66
11 -0.48
12 0.06
14 0.3
17 0.3
18 0.3
19 0.34
2 -0.56
20 0.06
21 0.57
22 0.57
23 0.57
24 0.12
25 -0.14
26 0.28
29 -0.14
3 -0.57
30 0.66
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 -0.15
36 0.18
37 0.08
38 -0.15
39 -0.15
4 -0.57
40 0.28
41 0.28
5 -0.68
6 -0.65
65 0.15
66 0.15
67 0.15
68 0.15
69 0.4
7 -0.36
70 0.5
71 0.15
72 0.15
8 -0.57
9 -0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
16
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 13 27 28 hydrophobe
3 6 8 30 anion
6 10 12 14 15 16 17 rings
6 24 25 31 32 34 36 rings
6 29 33 35 37 38 39 rings
6 7 9 33 37 40 41 rings
7 2 11 19 21 22 24 25 rings
41
3
2
1
0
0
0
0
1
2