70447902
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
16
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
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
7
7
8
9
9
9
10
10
10
11
12
12
12
13
13
14
14
16
16
16
17
17
17
19
20
20
20
21
21
21
22
22
24
24
25
25
26
26
27
27
28
11
12
11
20
15
18
42
18
19
23
47
23
11
13
15
14
19
37
14
13
16
17
18
29
15
30
33
34
35
31
32
36
21
38
39
40
22
23
41
24
25
26
43
27
44
28
45
28
46
48
1
1
1
1
2
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
1
2
1
1
1
2
1
2
1
1
1
1
11
1
2
9
14
3
1
13
9
18
12
29
2
1
14
10
11
15
30
1
1
21
19
22
23
41
3
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
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
118
12
47
55
115
78
16
107
106
84
86
63
32
67
121
35
38
129
74
127
60
94
73
80
10
40
102
37
49
77
91
2
125
19
57
92
54
15
66
93
24
126
123
11
36
76
26
71
119
53
79
69
13
88
39
68
117
61
5
112
124
89
20
87
31
120
8
90
85
33
27
6
75
81
103
99
100
41
29
101
44
42
18
122
97
72
50
96
128
58
34
30
25
82
7
48
64
65
17
114
116
62
14
43
83
52
9
28
108
21
98
111
46
3
51
23
113
45
95
105
59
4
104
56
110
70
109
22
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
34
1 -0.45
10 -0.65
11 0.7
12 0.23
13 0.36
14 0.28
15 0.58
18 0.66
19 0.57
2 -0.54
20 0.28
21 0.27
22 -0.14
23 0.66
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.57
37 0.37
4 -0.65
42 0.5
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
48 0.15
5 -0.57
6 -0.57
7 -0.65
8 -0.57
9 -0.59
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
15
1 10 donor
1 2 acceptor
1 21 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 12 16 17 hydrophobe
3 4 5 18 anion
3 7 8 23 anion
4 9 11 14 15 rings
6 22 24 25 26 27 28 rings
7 1 9 11 12 13 14 15 rings
28
4
2
2
0
0
0
0
1
4