70679360
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1
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1
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6
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9
27
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18
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59
60
29
32
15
20
37
18
26
41
19
29
45
30
57
58
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34
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1
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2
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1
1
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1
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1
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1
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1
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1
15
11
16
18
34
1
1
19
13
28
20
38
2
1
26
12
31
32
44
1
1
30
14
33
29
49
2
1
2
5
10
1
2
3
4
5
6
7
8
9
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Conformer
RMSD
7
2012.11.26
1.2
Diverse Conformer
ID List
6
2012.11.26
1
32
7
3
42
17
30
21
20
29
38
2
34
15
40
39
35
6
22
4
28
9
33
5
12
25
43
8
36
13
10
11
31
18
27
19
14
41
23
26
37
16
24
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
42
1 1.24
10 -0.57
11 -0.73
12 -0.73
13 -0.73
14 -0.99
15 0.36
16 0.14
17 -0.14
18 0.57
19 0.36
2 -0.34
20 0.57
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 -0.15
26 0.36
27 0.82
29 0.57
3 -0.34
30 0.33
32 0.45
37 0.37
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
45 0.37
5 -0.57
53 0.06
57 0.36
58 0.36
59 0.5
6 -0.77
60 0.5
7 -0.77
8 -0.57
9 -0.7
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
14
1 10 acceptor
1 11 donor
1 12 donor
1 13 donor
1 14 cation
1 14 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 6 7 9 anion
6 17 21 22 23 24 25 rings
33
4
4
0
0
0
0
0
1
16