70322424
1
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9
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21
22
23
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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
8
7
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
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
2
3
3
3
4
4
5
5
5
5
6
6
6
7
7
8
8
10
10
10
11
11
12
12
13
13
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17
18
18
19
19
20
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22
22
22
23
24
24
25
25
26
26
27
9
9
10
37
15
22
44
23
26
6
7
8
28
9
29
30
12
14
11
13
15
31
32
17
33
16
34
19
35
18
36
38
39
21
40
20
41
21
42
20
43
47
48
23
45
46
24
25
49
27
50
27
51
52
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
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
28
29
30
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33
34
35
36
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42
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48
49
50
51
52
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
17
45
19
54
3
38
41
12
23
83
59
37
52
2
46
14
32
28
18
66
7
76
84
4
73
35
33
40
31
79
82
65
63
36
58
51
49
61
10
25
24
15
64
81
13
55
27
56
9
39
57
47
71
68
30
8
42
53
29
11
72
74
78
5
16
60
44
50
48
20
6
34
80
43
70
26
69
62
67
77
21
22
75
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
43
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.73
20 -0.15
21 -0.15
22 0.41
23 0.17
24 -0.15
25 -0.15
26 0.16
27 -0.15
3 -0.9
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.36
47 0.15
48 0.15
49 0.15
5 0.29
50 0.15
51 0.15
52 0.15
6 0.06
7 -0.14
8 -0.14
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 4 23 24 25 26 27 rings
6 7 12 14 16 18 21 rings
6 8 11 13 17 19 20 rings
27
0
0
0
0
0
0
0
1
2