70678511
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
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
2
3
4
5
6
6
6
7
7
7
8
9
9
9
10
10
10
11
11
12
12
13
13
14
14
17
18
18
19
20
15
16
21
8
8
16
21
29
15
21
30
18
12
13
14
11
15
16
17
22
17
23
19
24
20
25
26
19
20
27
28
2
2
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
12
9
23
17
26
11
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
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
30
1 -0.57
10 0.03
11 -0.15
12 -0.18
13 -0.15
14 -0.15
15 0.62
16 0.62
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.69
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.57
30 0.37
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.03
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
11
1 1 acceptor
1 10 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 6 7 10 15 16 21 rings
6 9 13 14 18 19 20 rings
21
0
0
0
1
1
0
0
1
5