70679364
1
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32
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44
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46
47
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49
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51
52
53
54
55
56
57
58
59
60
61
62
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
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
5
-1
8
1
1
1
2
3
3
4
5
6
7
7
7
8
9
9
9
9
10
10
10
11
11
11
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22
22
23
23
24
26
26
27
27
28
28
29
29
30
31
17
19
25
32
62
32
8
8
25
26
58
30
10
11
33
34
12
35
36
13
37
38
14
39
40
15
41
42
16
43
44
17
45
46
18
47
48
49
50
51
52
53
20
21
22
54
23
55
24
25
24
56
57
27
28
29
32
31
59
30
60
31
61
1
1
2
1
1
2
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
2
2
1
1
1
1
1
2
1
1
2
1
1
1
2
1
2
1
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
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29
30
31
32
33
34
35
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41
42
43
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49
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52
53
54
55
56
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60
61
62
Conformer
RMSD
7
2012.11.26
1.2
Diverse Conformer
ID List
6
2012.11.26
1
84
108
12
70
48
89
19
85
87
45
27
23
65
82
100
92
50
119
124
22
20
102
132
25
75
72
76
99
26
127
52
113
61
29
134
104
129
34
95
63
37
47
21
74
131
17
135
98
10
103
71
121
81
66
55
120
116
112
13
36
110
106
11
128
114
123
41
91
4
31
43
122
58
97
115
6
59
8
94
111
15
96
133
18
5
125
46
60
126
93
78
80
57
101
42
88
30
64
77
32
109
90
7
39
33
83
107
86
69
51
117
28
40
35
130
118
2
56
79
68
73
16
54
44
105
49
38
3
24
9
67
14
53
62
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
32
1 -0.36
17 0.28
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.54
26 0.12
27 0.09
28 -0.15
29 -0.15
3 -0.65
30 0.13
31 -0.15
32 0.63
4 -0.57
5 -0.52
54 0.15
55 0.15
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.52
60 0.15
61 0.15
62 0.5
7 -0.55
8 0.91
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
12
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
3 3 4 32 anion
6 19 20 21 22 23 24 rings
6 26 27 28 29 30 31 rings
32
0
0
0
0
0
0
0
1
5