70033504
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
9
9
9
8
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
2
3
4
5
5
5
6
6
7
7
7
8
8
8
8
9
9
10
10
11
11
11
12
13
14
14
15
15
15
16
16
18
18
19
19
20
21
21
22
22
23
23
25
25
26
24
24
24
17
10
11
34
12
20
17
19
39
9
10
27
28
12
13
29
30
13
31
32
14
33
15
16
17
35
36
18
37
20
38
21
22
40
23
24
25
41
26
42
26
43
44
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
48
12
53
29
10
25
45
55
27
18
52
23
36
47
2
13
56
19
51
15
11
37
5
21
50
16
33
26
22
38
7
4
20
9
28
39
17
43
24
14
35
30
49
54
40
31
8
34
44
46
6
3
32
42
41
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
36
1 -0.34
10 0.27
11 0.41
12 0.34
13 -0.29
14 -0.14
15 0.2
16 -0.15
17 0.57
18 -0.15
19 0.12
2 -0.34
20 0.16
21 -0.14
22 -0.15
23 -0.15
24 1.16
25 -0.15
26 -0.15
3 -0.34
33 0.15
34 0.36
37 0.15
38 0.15
39 0.37
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.9
6 -0.62
7 -0.55
8 0.14
9 -0.17
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
1 7 donor
6 19 21 22 23 25 26 rings
6 5 8 9 10 11 13 rings
6 6 12 14 16 18 20 rings
26
0
0
0
0
0
0
0
1
5