70307133
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
8
8
7
7
7
7
6
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
1
2
2
3
3
3
4
4
4
5
5
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
12
12
12
13
13
14
15
15
16
16
17
17
18
19
20
20
21
22
22
23
25
25
25
26
26
26
23
25
24
26
9
10
14
7
11
31
14
21
19
21
8
9
27
12
13
28
29
30
11
32
33
34
35
15
36
37
16
38
17
18
39
18
40
19
20
41
22
23
42
43
24
44
24
45
46
47
48
49
50
1
1
1
1
1
1
1
1
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
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
1
1
1
7
4
8
9
27
1
1
8
7
12
13
28
3
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
29
27
12
20
28
4
19
8
22
17
13
25
9
32
14
21
18
10
33
5
16
23
6
31
30
3
24
34
26
15
7
2
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.36
10 0.37
11 0.27
12 0.14
13 -0.29
14 0.41
15 -0.29
16 -0.15
18 -0.15
19 0.31
2 -0.36
20 -0.15
21 0.47
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
3 -0.84
31 0.36
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.62
6 -0.62
7 0.27
8 0.14
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
3 3 5 14 cation
3 5 6 21 cation
6 17 19 20 22 23 24 rings
6 3 4 7 9 10 11 rings
6 5 6 14 17 19 21 rings
6 8 12 13 15 16 18 rings
26
2
1
1
0
0
0
0
1
1