70152157
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
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
2
2
3
3
3
4
4
4
5
5
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
13
14
14
15
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16
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17
18
18
19
19
20
21
21
22
22
23
24
25
26
26
26
27
27
27
23
26
24
27
8
9
12
10
11
36
12
13
12
15
13
18
37
10
28
29
11
30
31
34
35
32
33
14
15
16
17
19
38
20
39
21
22
20
40
41
23
42
25
43
24
25
44
45
46
47
48
49
50
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
2
1
1
1
1
2
1
2
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
40
11
36
27
28
33
30
35
34
41
26
39
10
21
3
22
38
2
23
17
12
5
25
19
42
32
13
16
31
20
37
7
14
9
18
6
4
15
43
24
29
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 -0.36
10 0.27
11 0.27
12 0.72
13 0.41
15 0.31
16 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 0.28
27 0.28
3 -0.84
36 0.36
37 0.4
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 -0.6
8 0.37
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.2
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
1 7 donor
4 3 5 6 12 cation
6 14 15 16 17 19 20 rings
6 18 21 22 23 24 25 rings
6 3 4 8 9 10 11 rings
6 5 6 12 13 14 15 rings
27
0
0
0
0
0
0
0
1
3