70634767
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
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
2
3
3
4
4
5
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
11
11
12
12
13
13
14
14
15
15
15
16
17
17
18
18
18
19
19
19
20
20
21
22
23
23
24
24
24
25
25
25
10
13
10
16
54
21
55
6
7
9
26
8
27
28
10
29
30
11
31
32
33
34
35
12
36
18
19
14
17
15
16
20
37
38
22
21
39
43
44
45
40
41
42
23
46
22
47
24
25
50
51
52
48
49
53
1
1
2
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
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
5
6
7
9
26
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
1.2
Diverse Conformer
ID List
6
2012.11.26
6
37
112
109
82
136
139
114
2
113
25
4
48
115
27
67
121
143
64
106
92
8
117
34
79
80
73
146
86
155
132
28
56
36
95
35
111
72
137
94
59
101
53
77
7
39
85
147
99
145
144
119
65
148
151
45
18
74
11
135
157
128
102
118
110
47
98
41
57
40
108
22
60
104
152
51
122
58
134
156
127
142
83
21
153
138
107
89
149
70
26
62
71
125
15
84
141
61
29
13
38
24
54
126
5
44
63
158
120
105
16
50
76
20
69
14
133
1
66
30
49
33
154
116
159
129
123
87
97
103
31
12
17
78
81
90
19
100
3
23
93
131
55
52
96
9
75
91
130
32
88
10
124
43
150
68
140
42
46
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
28
1 -0.23
10 0.66
11 -0.29
12 -0.28
13 0.08
14 -0.14
15 0.28
16 0.08
17 -0.15
18 0.14
19 0.14
2 -0.57
20 -0.29
21 0.08
22 -0.15
23 -0.28
24 0.14
25 0.14
3 -0.53
36 0.15
39 0.15
4 -0.53
46 0.15
47 0.15
54 0.45
55 0.45
7 0.06
8 0.14
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
8
1 2 acceptor
1 3 donor
1 4 donor
1 9 hydrophobe
3 12 18 19 hydrophobe
3 23 24 25 hydrophobe
5 5 6 7 8 11 hydrophobe
6 13 14 16 17 21 22 rings
25
1
0
1
0
0
0
0
1
9