70509203
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
8
8
8
8
8
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
2
2
3
3
4
4
5
6
6
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
15
15
16
16
17
17
18
19
19
20
22
22
22
23
23
23
8
11
14
22
18
23
21
41
21
7
8
15
9
10
24
25
12
26
13
27
16
17
14
28
14
29
21
30
18
31
19
32
20
20
33
34
35
36
37
38
39
40
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
6
7
8
15
21
30
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
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
38
48
24
14
66
18
56
23
10
62
42
46
28
34
68
35
69
20
70
71
52
50
16
45
57
49
27
19
9
73
59
47
51
5
74
64
55
4
44
43
7
32
29
67
6
15
26
13
36
17
61
65
72
22
2
39
53
12
30
3
11
58
31
63
40
41
54
60
37
8
33
21
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
33
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.08
15 -0.14
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.71
22 0.28
23 0.28
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.65
41 0.5
5 -0.57
6 -0.17
7 0.03
8 0.42
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 21 anion
6 11 16 17 18 19 20 rings
6 7 9 10 12 13 14 rings
23
0
0
0
1
1
0
0
1
1