70253599
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
17
8
8
8
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
6
6
7
8
8
9
9
10
11
11
11
12
12
12
13
13
13
13
14
14
14
15
15
15
16
16
17
17
18
18
18
19
19
19
19
20
20
20
21
21
22
22
22
25
25
25
26
26
27
28
28
29
29
29
30
30
30
32
32
33
33
34
34
35
35
37
38
38
39
40
40
41
42
43
43
43
44
44
44
45
45
45
36
20
25
23
28
41
24
31
75
31
37
44
39
45
41
16
17
23
21
24
26
14
15
18
46
16
47
50
17
48
49
51
54
52
53
31
55
56
21
28
29
30
22
24
57
58
59
23
60
61
27
32
62
27
33
34
63
64
65
66
67
68
69
70
37
38
35
71
36
72
36
73
39
40
74
42
42
76
43
77
78
79
80
81
82
83
84
85
86
1
1
1
2
1
1
2
1
1
2
1
1
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
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
20
2
22
24
57
3
1
25
2
27
32
62
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
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
Conformer
RMSD
7
2012.05.21
1.4
Diverse Conformer
ID List
6
2012.05.21
3
46
41
51
14
42
25
49
30
52
27
53
32
29
44
33
48
6
37
22
36
28
47
10
35
40
5
50
39
15
18
45
38
24
19
11
34
31
23
7
21
43
20
9
13
26
17
16
8
12
2
4
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
46
1 -0.18
10 -0.57
11 -0.66
12 -0.48
16 0.3
17 0.3
18 0.06
2 -0.56
20 0.34
21 0.3
22 0.06
23 0.57
24 0.57
25 0.57
26 0.12
27 -0.14
28 0.28
3 -0.57
31 0.66
32 -0.14
33 -0.15
34 -0.15
35 -0.15
36 0.18
37 0.08
38 -0.15
39 0.08
4 -0.43
40 -0.15
41 0.66
42 -0.15
43 0.06
44 0.28
45 0.28
5 -0.57
6 -0.65
7 -0.57
71 0.15
72 0.15
73 0.15
74 0.15
75 0.5
76 0.15
77 0.15
8 -0.36
9 -0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
14
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 19 29 30 hydrophobe
3 6 7 31 anion
6 11 13 14 15 16 17 rings
6 26 27 33 34 35 36 rings
6 32 37 38 39 40 42 rings
7 2 12 20 24 25 26 27 rings
45
2
1
1
0
0
0
0
1
2