70537322
1
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41
8
8
8
8
7
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
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1
1
1
1
1
1
1
1
1
1
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10
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20
16
6
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22
8
9
21
13
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25
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23
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28
11
12
13
14
29
30
17
31
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41
1
1
1
1
1
1
2
1
1
1
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2
1
1
1
1
1
1
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1
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1
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1
1
15
7
31
17
16
32
3
1
2
5
10
1
2
3
4
5
6
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41
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
3
4
7
8
2
5
6
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
23
1 -0.36
10 0.08
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.18
16 0.62
17 -0.14
18 0.28
19 0.28
2 -0.36
20 0.28
22 0.37
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.73
6 0.3
7 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 8 9 hydrophobe
6 7 10 11 12 13 14 rings
20
0
0
0
1
0
1
0
1
2