70679367
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
8
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
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
5
6
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
15
15
15
16
16
17
17
18
18
19
19
20
20
20
20
22
22
23
24
24
14
16
24
54
21
25
55
25
7
8
26
27
9
28
29
10
30
31
11
32
33
12
34
35
13
36
37
14
38
39
15
40
41
42
43
44
45
46
17
19
18
47
21
22
23
48
21
24
49
50
23
51
53
25
52
1
1
1
1
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
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
2
1
1
1
1
24
2
20
25
52
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
49
50
51
52
53
54
55
Conformer
RMSD
7
2012.11.26
1.4
Diverse Conformer
ID List
6
2012.11.26
17
107
40
44
29
15
130
4
16
7
85
68
88
5
73
102
24
87
69
117
60
30
26
135
92
114
20
123
113
131
108
96
50
128
71
133
86
42
25
94
80
67
48
106
13
65
95
93
54
74
34
18
76
132
78
137
53
126
32
75
12
84
55
52
19
66
63
120
129
89
125
49
62
90
122
97
31
110
121
91
46
115
22
109
28
57
103
134
59
127
51
38
104
8
9
61
79
111
81
23
10
1
82
58
64
47
112
98
124
83
14
41
3
33
36
11
72
99
37
45
39
136
43
100
27
119
56
2
116
21
77
118
6
105
70
101
35
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
22
1 -0.36
14 0.28
16 0.08
17 -0.15
18 0.09
19 -0.15
2 -0.68
20 0.06
21 0.42
22 -0.15
23 -0.15
24 0.34
25 0.66
3 -0.57
4 -0.65
47 0.15
48 0.15
5 -0.57
51 0.15
53 0.15
54 0.4
55 0.5
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
6 16 17 18 19 22 23 rings
25
1
0
1
0
0
0
0
1
2