70680592
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
16
8
8
8
8
8
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
9
9
9
10
10
10
11
11
12
12
14
14
14
8
11
12
26
13
27
15
28
13
15
8
10
19
9
16
12
13
17
11
15
18
20
21
14
22
23
24
25
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
8
1
7
9
16
1
1
9
8
12
13
17
1
1
10
7
11
15
18
3
1
12
2
9
14
22
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
22
23
24
25
26
27
28
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
54
63
64
66
51
38
40
72
69
31
12
73
65
34
46
45
42
39
79
80
35
53
4
44
71
25
29
52
59
11
60
75
61
20
3
14
78
70
2
41
49
16
24
37
32
18
67
62
47
36
13
77
57
58
22
55
23
68
56
8
33
74
21
50
28
27
17
26
6
10
7
19
15
43
30
48
5
76
9
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
18
1 -0.46
10 0.33
11 0.23
12 0.28
13 0.66
15 0.66
19 0.36
2 -0.68
26 0.4
27 0.5
28 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.5
9 0.06
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 5 13 anion
3 4 6 15 anion
5 1 7 8 10 11 rings
15
4
3
1
0
0
0
0
1
1