70521982
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
8
8
8
8
8
7
7
7
6
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
1
1
1
1
1
1
2
3
3
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
9
9
10
10
10
11
11
12
12
13
14
14
15
15
16
16
17
18
19
20
20
21
21
21
22
23
23
24
24
25
26
28
28
28
29
29
29
30
30
30
13
19
25
28
26
29
27
30
11
12
13
14
15
16
17
18
19
10
11
31
32
12
33
34
35
38
36
37
14
39
40
17
41
18
42
43
44
20
22
45
22
23
24
46
26
47
25
48
27
27
49
50
51
52
53
54
55
56
57
2
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
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
20
19
45
22
21
46
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
5
74
59
53
2
54
6
49
24
35
25
29
71
70
58
44
18
52
57
41
62
46
56
7
38
75
73
60
20
9
4
33
51
43
67
36
55
27
64
34
72
68
37
50
15
63
65
61
48
30
10
12
17
28
19
45
42
3
21
1
39
32
22
40
11
66
31
26
13
16
47
8
69
23
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 -0.57
11 0.3
12 0.3
13 0.57
14 0.43
15 -0.05
16 -0.05
17 -0.04
18 -0.04
19 0.62
2 -0.57
20 -0.14
21 0.03
22 -0.18
23 -0.15
24 -0.15
25 0.08
26 0.08
27 0.08
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
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 -0.36
6 -0.66
7 -0.57
8 -0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
5 6 9 10 11 12 rings
6 21 23 24 25 26 27 rings
6 7 8 15 16 17 18 rings
30
0
0
0
1
0
1
0
1
1