70612986
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
8
8
8
8
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
2
3
3
4
5
5
5
5
6
6
7
7
8
8
8
9
9
10
10
10
12
12
12
13
13
14
14
15
15
17
17
18
18
19
19
20
20
21
22
22
23
23
24
11
40
11
16
44
16
6
7
8
11
9
12
13
14
25
26
27
10
28
15
16
29
30
31
32
17
33
18
34
19
20
21
35
21
36
22
37
23
38
39
24
41
24
42
43
1
1
2
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
2
1
1
1
1
5
6
7
8
11
3
1
10
9
15
16
29
3
1
6
5
12
9
10
28
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
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
3
124
83
113
128
17
105
81
92
131
97
4
56
25
103
135
62
27
15
143
72
34
75
36
60
129
122
85
119
48
134
32
37
89
104
76
127
6
82
111
39
141
80
68
13
64
23
57
51
21
125
109
31
19
18
47
59
123
106
63
100
73
110
139
91
116
52
38
95
112
90
10
45
121
130
87
46
22
132
30
41
12
67
69
44
118
114
5
107
137
78
70
117
9
49
20
54
7
133
14
84
126
96
99
71
28
102
35
42
98
136
50
16
74
138
61
65
93
26
58
43
40
79
53
140
88
55
24
108
1
66
29
33
101
86
77
142
11
8
2
94
144
120
115
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
36
1 -0.65
10 0.34
11 0.66
12 0.14
13 -0.15
14 -0.15
15 -0.14
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
28 0.15
3 -0.65
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.5
41 0.15
42 0.15
43 0.15
44 0.5
5 0.34
6 -0.28
7 -0.14
9 -0.29
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
10
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 1 2 11 anion
3 3 4 16 anion
6 15 19 20 22 23 24 rings
6 7 13 14 17 18 21 rings
24
2
0
2
1
0
1
0
1
1