70438211
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
16
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
3
4
4
5
5
6
7
7
7
8
8
9
9
9
10
10
10
11
11
13
13
14
14
14
15
15
15
17
17
17
18
18
18
2
8
9
12
13
32
16
18
16
8
11
12
10
19
11
14
15
12
13
20
16
21
17
22
26
27
28
23
24
25
29
30
31
33
34
35
2
1
1
2
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
1
1
2
8
9
-1
3
1
8
1
7
10
19
1
1
10
8
13
12
20
2
1
11
7
16
9
21
2
1
13
4
10
17
22
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
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
33
15
34
28
22
6
21
14
35
7
31
20
3
17
9
25
11
4
29
16
27
13
18
26
36
2
8
32
5
12
24
19
10
30
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 0.13
10 0.05
11 0.36
12 0.58
13 0.28
16 0.66
18 0.28
2 -0.5
3 -0.57
32 0.4
4 -0.68
5 -0.43
6 -0.57
7 -0.59
8 0.4
9 0.19
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
3 9 14 15 hydrophobe
4 7 8 10 12 rings
7 1 7 8 9 10 11 12 rings
18
5
3
2
0
0
0
0
1
2