70580365
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
7
7
7
7
7
7
7
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
1
1
1
2
2
3
3
4
4
5
5
5
6
6
6
7
7
8
8
9
9
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10
10
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13
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20
20
20
21
21
21
22
22
22
24
24
24
25
25
25
26
26
26
27
28
28
12
15
13
35
14
36
16
25
12
17
18
17
20
37
17
19
18
27
23
27
23
54
55
28
56
57
13
29
14
30
15
31
16
32
33
34
19
23
21
38
39
22
40
41
24
42
43
26
44
45
46
47
48
28
49
50
51
52
53
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
12
1
5
13
29
1
1
13
2
12
14
30
1
1
14
3
13
15
31
1
1
15
1
14
16
32
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
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
Diverse Conformer
ID List
6
2012.05.21
1
52
64
42
95
68
32
25
81
96
56
92
73
74
58
45
20
33
82
100
110
12
63
78
51
31
84
14
103
106
69
28
108
86
46
18
21
38
57
72
102
87
109
16
77
88
10
62
40
83
35
67
19
98
8
22
94
11
65
36
89
17
91
26
99
105
55
47
79
48
5
93
76
34
24
37
59
71
29
104
107
27
60
90
4
15
66
53
7
61
50
39
9
41
13
101
80
44
30
85
70
6
43
3
97
75
49
23
2
54
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.56
10 -0.9
11 -0.99
12 0.54
13 0.28
14 0.28
15 0.28
16 0.28
17 0.27
18 0.11
19 0.23
2 -0.68
20 0.37
23 0.41
25 0.28
27 0.47
28 0.27
3 -0.68
35 0.4
36 0.4
37 0.4
4 -0.56
5 0.05
51 0.15
54 0.4
55 0.4
56 0.36
57 0.36
6 -0.85
7 -0.57
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
17
1 1 acceptor
1 10 cation
1 10 donor
1 11 cation
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 donor
3 8 9 27 cation
4 21 22 24 26 hydrophobe
4 5 6 7 17 cation
5 1 12 13 14 15 rings
5 5 7 17 18 19 rings
6 8 9 18 19 23 27 rings
28
4
4
0
0
0
0
0
1
6