70144599
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
8
8
8
8
7
7
7
7
7
7
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
3
4
4
5
5
5
6
6
6
7
7
8
8
9
9
10
10
10
11
12
12
13
13
14
14
15
15
16
16
16
17
18
18
18
19
20
21
21
21
22
22
22
24
24
24
25
26
26
26
11
14
12
35
13
38
15
44
11
17
19
11
16
30
19
20
17
25
23
25
23
51
52
12
13
27
14
28
15
29
31
32
18
33
34
20
21
36
37
39
23
22
40
41
24
42
43
26
45
46
47
48
49
50
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
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
11
1
6
5
12
2
1
12
2
11
13
27
1
1
13
3
12
14
28
1
1
14
1
13
15
29
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
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
53
44
68
56
33
34
31
30
41
40
63
13
8
67
54
72
17
9
50
16
70
60
73
71
36
27
14
48
59
66
11
15
38
55
39
6
62
7
10
29
3
64
51
23
2
57
22
42
26
18
32
37
47
28
24
43
21
49
5
61
35
46
19
69
25
20
58
65
12
4
52
45
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
29
1 -0.56
10 -0.9
11 0.81
12 0.28
13 0.28
14 0.28
15 0.28
16 0.27
17 0.11
19 0.04
2 -0.68
20 0.23
23 0.41
25 0.47
3 -0.68
30 0.36
35 0.4
38 0.4
39 0.15
4 -0.68
44 0.4
47 0.15
5 0.05
51 0.4
52 0.4
6 -0.9
7 -0.57
8 -0.57
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
19
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 cation
1 6 donor
3 5 7 19 cation
3 5 8 17 cation
3 8 9 25 cation
4 18 21 22 24 hydrophobe
5 1 11 12 13 14 rings
5 5 7 17 19 20 rings
6 8 9 17 20 23 25 rings
26
4
4
0
0
0
0
0
1
3