70611433
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
8
8
8
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
2
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
13
14
15
16
16
16
17
17
17
19
20
20
20
18
42
18
19
5
6
10
21
8
24
25
7
22
23
9
28
29
9
26
27
30
31
11
12
14
32
15
33
14
15
16
35
36
17
18
34
19
37
38
20
39
40
41
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
16
13
17
18
34
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
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
75
91
66
21
72
29
73
22
3
65
64
11
51
45
31
82
53
58
23
61
26
87
67
25
41
93
77
30
48
12
80
83
55
49
40
2
88
60
85
28
94
17
38
32
10
39
90
89
81
24
63
19
7
15
47
57
79
42
35
9
68
84
6
18
92
76
95
54
52
44
70
20
59
13
71
27
16
33
78
43
8
14
50
37
56
4
34
46
36
69
62
5
86
74
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
20
1 -0.65
10 -0.14
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.2
17 0.06
18 0.66
19 0.45
2 -0.57
20 0.06
3 -0.57
32 0.15
33 0.15
35 0.15
36 0.15
4 0.14
42 0.5
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 1 2 18 anion
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings
20
1
0
1
0
0
0
0
1
3