70680607
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
35
36
37
38
39
40
41
42
43
8
8
7
7
7
6
6
6
6
6
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
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
11
11
12
12
13
13
14
14
15
15
16
17
18
19
20
20
21
21
21
22
22
23
23
24
11
12
19
6
7
8
9
14
16
18
23
11
25
26
12
27
28
10
15
10
13
29
30
31
32
33
17
18
17
19
16
34
35
36
20
21
22
37
38
39
40
24
41
24
42
43
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
1
2
1
1
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
35
36
37
38
39
40
41
42
43
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
9
7
4
5
8
3
10
6
2
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
32
1 -0.56
10 -0.11
11 0.28
12 0.28
13 -0.05
14 -0.24
15 -0.15
16 -0.18
17 -0.15
18 0.36
19 0.59
2 -0.57
20 -0.15
21 0.06
22 -0.15
23 0.16
24 -0.15
29 0.15
3 -0.84
34 0.15
35 0.15
36 0.15
37 0.15
4 0.33
41 0.15
42 0.15
43 0.15
5 -0.62
6 0.37
7 0.37
8 0.1
9 -0.2
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
4.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 cation
1 5 acceptor
5 4 9 13 14 17 rings
6 1 3 6 7 11 12 rings
6 4 8 9 10 15 16 rings
6 5 18 20 22 23 24 rings
24
0
0
0
0
0
0
0
1
2