70248167
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
8
8
8
8
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
2
2
3
3
4
5
5
5
6
6
6
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
14
16
16
16
7
9
5
26
15
16
15
6
7
17
8
18
19
20
21
22
23
24
10
12
11
25
13
15
14
27
14
28
29
30
31
32
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
2
1
1
1
1
1
5
2
6
7
17
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
4
15
37
75
64
56
77
70
88
53
45
91
71
68
3
63
30
93
8
95
96
40
58
94
33
35
52
20
87
19
28
76
86
90
31
81
27
41
18
1
73
80
69
36
78
42
25
43
74
7
54
22
48
50
32
46
29
82
38
17
60
24
49
13
66
85
67
10
2
84
59
57
98
34
39
92
83
11
61
12
6
72
5
79
47
44
21
55
62
26
14
16
99
89
23
9
65
97
51
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.36
10 -0.15
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.63
16 0.28
2 -0.68
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.43
4 -0.57
5 0.28
7 0.28
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 4 acceptor
1 8 hydrophobe
6 9 10 11 12 13 14 rings
16
1
0
1
0
0
0
0
1
1