70679366
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
8
8
8
8
8
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
2
3
4
4
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
13
13
14
14
15
15
15
16
16
16
16
17
17
18
18
20
21
22
22
12
14
22
48
19
23
49
23
7
8
24
25
9
26
27
10
28
29
11
30
31
12
32
33
13
34
35
36
37
38
39
40
17
18
19
20
21
19
22
41
42
20
43
21
44
45
46
23
47
1
1
1
1
2
1
1
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
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
22
2
16
23
47
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
Conformer
RMSD
7
2012.11.26
1.2
Diverse Conformer
ID List
6
2012.11.26
7
69
56
85
78
45
43
74
1
25
51
9
16
65
23
55
21
3
39
47
29
52
37
11
77
10
28
35
26
12
87
24
57
4
59
19
27
40
80
22
70
49
82
58
53
5
33
63
72
2
20
81
15
76
30
8
62
64
60
17
14
44
84
41
71
73
54
38
18
66
6
13
79
83
31
50
67
48
34
86
36
46
75
68
42
32
61
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
22
1 -0.36
12 0.28
14 0.08
15 0.09
16 0.06
17 -0.15
18 -0.15
19 0.42
2 -0.68
20 -0.15
21 -0.15
22 0.34
23 0.66
3 -0.57
4 -0.65
43 0.15
44 0.15
45 0.15
46 0.15
48 0.4
49 0.5
5 -0.57
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
12
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
11
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 23 anion
3 6 8 10 hydrophobe
3 7 9 11 hydrophobe
6 14 15 17 18 20 21 rings
23
1
0
1
0
0
0
0
1
2