70679358
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
16
8
8
8
8
8
8
7
7
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
2
2
3
3
4
5
6
6
7
8
8
8
9
9
9
10
10
11
11
12
13
13
13
14
14
15
15
15
16
16
16
18
19
19
19
20
20
22
22
23
23
24
24
25
25
26
10
14
12
38
17
40
17
18
21
43
21
10
12
13
11
18
31
11
27
12
28
29
14
17
30
15
16
32
33
37
34
35
36
19
20
21
39
22
23
24
41
25
42
26
44
26
45
46
1
1
1
1
1
1
2
2
1
1
2
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
1
1
1
2
1
2
1
1
1
1
10
1
8
11
27
1
1
11
9
10
12
28
1
1
12
2
8
11
29
1
1
13
8
17
14
30
2
1
19
18
20
21
39
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
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
19
30
15
9
11
10
25
4
24
22
23
31
8
6
21
18
29
7
13
26
5
27
16
2
28
3
17
14
12
20
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
33
1 -0.45
10 0.43
11 0.22
12 0.47
13 0.33
14 0.23
17 0.66
18 0.57
19 0.27
2 -0.66
20 -0.14
21 0.66
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.65
31 0.37
38 0.4
4 -0.57
40 0.5
41 0.15
42 0.15
43 0.5
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.65
7 -0.57
8 -0.69
9 -0.65
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
15
1 19 anion
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 donor
3 14 15 16 hydrophobe
3 3 4 17 anion
3 6 7 21 anion
6 20 22 23 24 25 26 rings
7 1 8 10 11 12 13 14 rings
26
5
5
0
0
0
0
0
1
2