70547536
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
16
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
2
3
3
4
4
5
6
6
6
7
7
7
8
8
9
9
10
10
10
12
12
13
13
13
14
14
14
15
15
15
17
17
17
8
9
11
12
33
16
34
16
7
8
11
9
13
16
10
18
14
15
11
12
19
17
20
21
22
23
27
28
29
24
25
26
30
31
32
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
7
6
9
13
16
1
1
8
1
6
10
18
1
1
10
8
12
11
19
2
1
12
3
10
17
20
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
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
7
8
2
10
4
5
9
3
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.45
10 0.05
11 0.58
12 0.28
16 0.66
2 -0.57
3 -0.68
33 0.4
34 0.5
4 -0.65
5 -0.57
6 -0.59
7 0.36
8 0.44
9 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.8
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
3 4 5 16 anion
3 9 14 15 hydrophobe
4 6 8 10 11 rings
7 1 6 7 8 9 10 11 rings
17
4
3
1
0
0
0
0
1
2