70680606
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
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
7
7
8
8
9
10
10
11
11
12
14
15
16
16
16
17
17
18
18
19
15
6
8
11
12
27
28
13
17
13
18
7
10
9
13
9
15
20
12
21
14
22
14
23
16
24
25
26
19
29
19
30
31
2
1
1
1
1
1
1
1
2
2
1
2
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
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
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
4
6
5
2
3
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
28
1 -0.57
10 -0.11
11 -0.18
12 0.1
13 0.67
14 -0.15
15 0.59
16 0.06
17 0.16
18 0.16
19 -0.15
2 0.33
20 0.15
21 0.15
22 0.15
23 0.15
27 0.4
28 0.4
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.62
5 -0.62
6 -0.2
7 -0.05
8 -0.24
9 -0.15
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
9
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
1 4 acceptor
3 4 5 13 cation
5 2 6 7 8 9 rings
6 2 6 10 11 12 14 rings
6 4 5 13 17 18 19 rings
19
0
0
0
0
0
0
0
1
11