70640793
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
9
8
8
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
2
2
3
4
4
4
4
5
5
5
6
6
7
7
7
8
8
9
9
11
11
11
13
14
14
14
12
10
27
10
5
7
10
15
6
16
17
8
9
18
19
20
12
21
13
22
12
13
14
23
24
25
26
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
4
5
7
10
15
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
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
13
7
16
26
9
28
27
11
15
30
21
3
19
14
8
17
22
24
6
31
18
12
5
10
20
4
29
23
2
25
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
17
1 -0.19
10 0.66
11 -0.14
12 0.19
13 -0.15
14 0.14
2 -0.65
21 0.15
22 0.15
23 0.15
27 0.5
3 -0.57
4 0.06
5 0.14
6 -0.14
8 -0.15
9 -0.15
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
5
1 2 acceptor
1 3 acceptor
1 7 hydrophobe
3 2 3 10 anion
6 6 8 9 11 12 13 rings
14
1
0
1
0
0
0
0
1
1