70467679
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
8
8
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
3
3
3
3
4
4
4
4
5
5
5
6
6
6
7
7
7
8
8
9
9
10
10
11
11
11
12
12
12
13
13
15
15
14
35
14
5
6
7
11
8
9
10
12
10
17
18
9
16
21
8
19
20
22
23
24
25
26
27
13
28
29
14
30
31
15
32
33
34
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
1
1
1
2
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
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
2
5
4
3
1
7
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
11
1 -0.65
11 0.14
12 0.06
13 -0.29
14 0.66
15 -0.3
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 14 anion
8 3 4 5 6 7 8 9 10 rings
15
0
0
0
0
0
0
0
1
1