70256963
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
9
8
8
8
8
8
8
8
7
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
2
2
3
3
4
4
5
5
6
6
7
7
8
9
9
9
10
10
10
11
11
12
12
13
13
14
15
15
16
16
17
17
17
18
18
19
20
20
20
13
11
14
12
31
14
32
15
35
16
36
18
40
19
10
19
27
11
12
21
15
22
13
23
14
24
17
16
25
18
26
28
29
30
33
34
20
37
38
39
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
1
1
1
1
1
10
9
11
12
21
1
1
11
2
15
10
22
2
1
12
3
13
10
23
2
1
13
1
12
14
24
3
1
14
2
4
13
17
1
1
15
5
11
16
25
1
1
16
6
15
18
26
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
57
53
66
67
46
20
65
27
23
44
59
30
15
64
41
12
52
49
38
35
47
4
16
60
28
51
61
42
17
37
19
14
54
8
34
48
43
39
62
29
11
55
13
56
9
32
25
58
31
22
24
3
50
40
63
45
26
18
10
7
21
2
33
36
6
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.34
10 0.3
11 0.28
12 0.28
13 0.34
14 0.56
15 0.28
16 0.28
18 0.28
19 0.57
2 -0.56
20 0.06
27 0.37
3 -0.68
31 0.4
32 0.4
35 0.4
36 0.4
4 -0.68
40 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.57
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 donor
6 2 10 11 12 13 14 rings
20
7
6
1
0
0
0
0
1
2