70680605
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
6
6
7
7
9
9
9
10
7
17
8
20
8
19
8
18
10
7
8
9
11
10
12
13
14
15
16
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
6
7
9
8
11
2
1
7
1
10
6
12
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
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
10
3
9
6
5
8
2
7
4
11
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
13
1 -0.68
10 0.45
16 0.06
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.57
7 0.34
8 0.84
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 9 hydrophobe
10
2
2
0
0
0
0
0
1
4