70471534
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
16
8
8
8
8
8
7
7
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
2
3
3
4
4
5
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
14
14
16
16
16
17
18
18
18
9
12
13
14
28
15
29
15
17
9
11
13
12
17
24
10
19
13
14
20
12
21
22
15
16
23
25
26
27
18
30
31
32
1
1
2
1
1
1
1
2
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
9
1
7
10
19
1
1
10
9
14
13
20
2
1
12
1
8
11
15
3
1
14
3
10
16
23
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
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
49
19
52
29
55
20
39
45
16
37
53
48
36
42
17
43
46
56
41
9
5
6
24
54
34
33
25
40
8
38
14
50
51
11
26
47
12
3
31
35
13
28
32
21
27
44
10
22
7
23
4
15
2
30
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.45
10 0.05
11 0.3
12 0.59
13 0.58
14 0.28
15 0.66
17 0.57
18 0.06
2 -0.57
24 0.37
28 0.4
29 0.5
3 -0.68
4 -0.65
5 -0.57
6 -0.57
7 -0.59
8 -0.73
9 0.44
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 4 5 15 anion
7 1 7 9 10 11 12 13 rings
18
4
2
2
0
0
0
0
1
4