70680609
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48
16
8
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1
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1
1
1
1
1
1
1
1
1
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2
5
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3
4
12
22
16
24
18
8
10
14
8
9
11
13
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15
11
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30
19
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31
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32
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34
23
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21
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25
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29
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48
2
2
1
1
1
1
2
1
1
1
2
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2
1
1
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1
1
1
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2
1
1
1
2
1
2
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
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48
Conformer
RMSD
7
2012.11.26
0.8
Diverse Conformer
ID List
6
2012.11.26
1
34
44
13
33
47
27
23
35
48
45
37
46
10
4
41
31
40
43
16
42
12
26
20
36
38
29
6
22
39
24
25
32
9
2
15
18
28
21
5
17
30
11
3
7
19
14
8
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
42
1 1.2
10 -0.24
11 -0.15
12 -0.01
13 -0.11
14 -0.18
15 -0.15
16 0.08
17 -0.15
18 0.59
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 0.11
23 0.06
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.65
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
6 0.33
7 -0.05
8 -0.2
9 0.05
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 6 7 8 10 11 rings
6 24 25 26 27 28 29 rings
6 6 8 13 14 16 17 rings
6 9 12 15 19 20 21 rings
29
0
0
0
0
0
0
0
1
2