70483559
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
44
45
46
47
48
49
50
51
8
8
7
7
7
7
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
1
1
1
1
2
2
3
3
3
4
4
4
5
5
6
6
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
13
15
16
16
17
17
18
18
20
20
21
21
22
23
24
26
26
26
27
27
27
28
28
28
24
27
25
28
10
11
14
12
13
15
14
16
14
19
15
22
19
41
42
22
23
12
29
30
13
31
32
33
34
35
36
17
18
20
23
37
19
21
24
38
25
39
26
40
25
43
44
45
46
47
48
49
50
51
1
1
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
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
44
45
46
47
48
49
50
51
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
2
13
29
20
41
44
27
26
21
46
25
6
4
38
40
36
14
10
39
15
18
37
24
16
9
1
5
32
3
17
11
31
33
34
19
35
42
12
45
30
7
28
22
8
23
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.36
10 0.37
11 0.37
12 0.37
13 0.37
14 0.72
15 0.41
16 0.31
17 -0.15
19 0.41
2 -0.36
20 -0.15
21 -0.15
22 0.48
23 0.16
24 0.08
25 0.08
26 0.14
27 0.28
28 0.28
3 -0.84
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
41 0.4
42 0.4
5 -0.62
6 -0.62
7 -0.62
8 -0.9
9 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 8 donor
3 4 7 15 cation
3 7 9 22 cation
4 3 5 6 14 cation
6 16 18 20 21 24 25 rings
6 3 4 10 11 12 13 rings
6 5 6 14 16 18 19 rings
6 7 9 15 17 22 23 rings
28
0
0
0
0
0
0
0
1
3