70679359
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
32
33
34
16
8
8
8
7
7
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
1
1
1
1
1
2
3
3
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
12
12
13
13
13
13
14
14
14
15
16
16
17
9
27
11
18
34
18
7
10
25
11
12
26
8
11
19
9
20
21
10
22
23
24
15
17
14
15
28
29
16
30
31
32
17
18
33
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
7
5
8
11
19
1
1
9
1
8
10
22
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
32
33
34
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
14
11
9
4
12
13
10
5
3
16
2
7
8
6
17
15
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
23
1 -0.41
10 0.27
11 0.57
12 0.11
13 0.14
14 0.14
15 -0.29
16 -0.12
17 -0.15
18 0.71
2 -0.57
25 0.36
26 0.37
27 0.18
3 -0.65
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.9
6 -0.54
7 0.33
9 0.23
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
5.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 18 anion
5 5 7 8 9 10 rings
6 12 13 14 15 16 17 rings
18
2
2
0
0
0
0
0
1
6