70679361
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
9
8
8
8
8
8
8
7
6
6
6
6
6
6
6
6
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
8
8
8
9
9
9
10
10
11
11
12
13
14
14
15
16
16
16
12
12
13
9
24
11
25
13
26
14
27
15
10
15
23
10
11
17
13
18
12
19
14
20
21
22
16
28
29
30
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
9
3
11
10
17
2
1
10
8
13
9
18
2
1
11
4
9
12
19
1
1
12
1
11
2
14
2
1
13
2
10
5
20
2
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
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
4
9
13
2
11
6
7
10
12
5
8
3
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
21
1 -0.34
10 0.3
11 0.28
12 0.62
13 0.56
14 0.28
15 0.57
16 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 -0.57
8 -0.73
9 0.28
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
4.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
12
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 8 donor
6 2 9 10 11 12 13 rings
16
5
5
0
0
0
0
0
1
2