70679357
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28
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31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
8
8
8
7
7
7
7
6
6
6
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
2
3
3
4
4
4
5
5
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25
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28
10
11
17
21
24
8
9
12
12
16
17
18
40
27
28
11
31
32
10
29
30
35
36
33
34
13
14
37
15
17
16
38
39
19
20
22
41
23
42
22
23
43
44
25
26
27
45
28
46
47
48
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
2
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
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48
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
4
19
32
54
50
83
85
75
47
23
25
49
86
93
3
74
58
16
51
92
71
67
78
52
26
77
57
15
18
56
89
82
76
43
72
14
40
35
60
48
2
5
17
9
59
1
21
22
46
87
70
36
41
11
10
45
44
20
81
80
29
62
73
94
39
69
27
91
31
30
34
68
28
42
24
7
88
90
55
12
65
61
79
13
63
33
38
53
6
84
66
37
8
64
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
40
1 -0.56
10 0.28
11 0.28
12 0.41
13 -0.15
14 0.09
15 -0.15
16 0.16
17 0.54
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.16
28 0.16
3 -0.17
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.62
6 -0.55
7 -0.62
8 0.37
9 0.37
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 acceptor
3 4 5 12 cation
6 1 4 8 9 10 11 rings
6 18 19 20 21 22 23 rings
6 5 12 13 14 15 16 rings
6 7 24 25 26 27 28 rings
28
0
0
0
0
0
0
0
1
2