70029123
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77
17
8
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1
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33
17
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28
69
28
34
39
36
40
12
15
20
18
21
23
12
13
28
41
42
43
14
44
45
15
46
47
48
49
18
25
26
27
19
21
50
51
52
20
53
54
24
29
55
24
30
31
59
60
61
56
57
58
62
63
64
34
35
32
65
33
66
33
67
36
37
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38
70
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77
1
1
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2
2
1
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2
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2
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
11
12
13
28
41
3
1
17
2
19
21
50
1
1
22
2
29
24
55
2
1
2
5
10
1
2
3
4
5
6
7
8
9
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
6
57
83
29
43
65
69
77
50
34
80
74
55
51
25
73
79
76
49
62
44
64
58
53
71
36
68
47
70
56
35
39
61
42
66
15
84
54
59
41
52
26
45
75
67
48
82
72
9
21
78
28
81
19
37
33
40
17
32
10
8
38
60
63
22
5
11
27
4
20
18
3
24
23
13
12
30
14
16
7
46
31
2
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
41
1 -0.18
10 -0.48
11 0.06
12 0.3
15 0.3
17 0.34
18 0.3
19 0.06
2 -0.56
20 0.57
21 0.57
22 0.57
23 0.12
24 -0.14
28 0.66
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.18
34 0.08
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 0.28
4 -0.57
40 0.28
5 -0.65
6 -0.57
65 0.15
66 0.15
67 0.15
68 0.15
69 0.5
7 -0.36
70 0.15
71 0.15
8 -0.36
9 -0.66
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
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 28 anion
4 16 25 26 27 hydrophobe
6 23 24 30 31 32 33 rings
6 29 34 35 36 37 38 rings
6 9 11 12 13 14 15 rings
7 2 10 17 21 22 23 24 rings
40
3
2
1
0
0
0
0
1
2