70089301
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53
54
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57
8
8
8
8
8
7
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7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
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
2
2
3
3
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28
12
14
11
35
13
36
15
48
25
57
12
16
17
17
18
16
27
21
24
50
21
27
12
13
29
30
14
31
15
32
33
34
18
37
21
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38
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51
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56
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
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
11
2
12
13
29
1
1
12
1
6
11
30
1
1
13
3
11
14
31
1
1
14
1
13
15
32
1
1
25
5
23
26
49
3
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
24
25
26
27
28
29
30
31
32
33
34
35
36
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39
40
41
42
43
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47
48
49
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51
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53
54
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57
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
18
48
89
91
39
36
75
28
37
38
84
59
85
78
20
93
43
30
68
19
55
49
47
10
57
76
83
7
33
51
60
67
94
86
70
65
46
40
26
31
29
35
81
79
25
34
58
92
80
88
74
32
5
16
90
87
45
64
12
22
50
21
42
27
13
71
72
6
61
53
69
44
73
77
56
11
41
8
82
9
15
63
17
52
24
14
66
23
2
54
62
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.56
10 -0.62
11 0.28
12 0.54
13 0.28
14 0.28
15 0.28
16 0.11
17 0.04
18 0.23
2 -0.68
21 0.41
24 0.37
25 0.28
27 0.47
3 -0.68
35 0.4
36 0.4
37 0.15
4 -0.68
48 0.4
5 -0.68
50 0.4
53 0.15
57 0.4
6 0.05
7 -0.57
8 -0.57
9 -0.87
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
19
1 1 acceptor
1 2 acceptor
1 2 donor
1 28 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 9 cation
1 9 donor
3 6 7 17 cation
3 6 8 16 cation
3 8 10 27 cation
4 19 20 22 23 hydrophobe
5 1 11 12 13 14 rings
5 6 7 16 17 18 rings
6 8 10 16 18 21 27 rings
28
5
4
1
0
0
0
0
1
3