70053351
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
16
8
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
7
7
8
8
9
9
9
10
10
6
8
10
21
11
22
11
6
7
14
9
12
8
11
13
15
16
10
17
18
19
20
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
1
5
9
12
3
1
7
5
8
11
13
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
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
56
9
70
57
64
39
31
22
55
19
58
69
47
68
41
40
2
72
74
49
37
65
17
46
48
8
62
35
59
4
43
15
53
13
51
34
71
54
25
66
32
45
61
44
60
52
27
26
75
6
67
36
30
73
18
10
3
33
23
14
38
63
20
16
24
5
11
12
50
29
21
42
28
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.46
10 0.28
11 0.66
14 0.36
2 -0.68
21 0.4
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 0.5
7 0.33
8 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 11 anion
5 1 5 6 7 8 rings
11
2
0
2
0
0
0
0
1
1