70019148
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
8
8
8
8
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
2
2
3
3
4
5
5
5
6
6
7
7
7
8
8
9
9
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11
11
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
18
18
5
6
7
8
19
39
19
13
14
20
9
10
15
16
21
10
11
12
17
22
12
23
24
25
26
30
27
28
29
31
35
36
32
33
34
18
37
19
38
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
17
9
37
18
19
38
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
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32
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34
35
36
37
38
39
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
15
2
16
19
5
14
13
7
10
11
12
20
4
9
18
6
3
17
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.36
10 -0.15
11 -0.15
12 -0.15
17 -0.18
18 -0.14
19 0.71
2 -0.36
22 0.15
23 0.15
24 0.15
3 -0.65
37 0.15
38 0.15
39 0.5
4 -0.57
5 0.28
6 0.08
7 0.28
8 0.08
9 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
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
3 3 4 19 anion
3 5 13 14 hydrophobe
3 7 15 16 hydrophobe
6 6 8 9 10 11 12 rings
19
0
0
0
1
0
1
0
1
1