70611515
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
8
8
8
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
2
2
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
12
12
13
13
13
14
15
16
16
16
17
17
19
19
19
17
19
18
38
18
5
6
10
20
8
23
24
7
21
22
9
27
28
9
25
26
29
30
11
12
14
31
15
32
14
15
16
33
34
17
18
35
36
37
39
40
41
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
16
13
17
18
35
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
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
35
8
41
33
21
14
37
31
24
40
38
10
30
11
18
36
27
17
29
15
28
12
13
45
39
43
42
16
19
44
26
20
4
32
25
2
22
23
5
34
7
9
3
6
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
19
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.2
17 0.28
18 0.66
19 0.28
2 -0.65
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
38 0.5
4 0.14
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings
19
1
0
1
0
0
0
0
1
1