70424778
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
8
8
8
8
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
2
2
3
4
5
5
5
6
6
6
8
8
9
9
10
10
10
11
11
12
13
14
15
15
15
5
24
11
14
7
14
7
10
16
7
8
9
12
17
13
18
19
20
21
12
13
22
23
15
25
26
27
1
1
1
1
2
2
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
5
1
7
10
16
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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22
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26
27
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
37
55
77
106
45
69
89
14
62
74
46
35
18
97
99
68
19
114
21
12
101
100
60
26
86
78
94
79
80
73
42
8
49
11
91
67
72
20
87
56
38
81
64
50
95
105
61
32
54
98
82
44
107
104
39
92
88
58
29
7
24
36
40
102
6
52
53
30
115
70
103
51
25
76
27
59
83
113
34
13
47
4
17
109
33
3
71
15
111
90
16
108
84
9
2
110
75
31
112
93
48
22
41
5
28
65
10
63
85
43
96
23
57
66
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.68
11 0.08
12 -0.15
13 -0.15
14 0.66
15 0.06
17 0.15
18 0.15
2 -0.23
22 0.15
23 0.15
24 0.4
3 -0.57
4 -0.57
5 0.34
6 0.09
7 0.42
8 -0.15
9 -0.15
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
5
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
6 6 8 9 11 12 13 rings
15
1
0
1
0
0
0
0
1
4