70251275
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31
8
7
7
6
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6
6
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6
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6
6
6
6
6
6
6
1
1
1
1
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20
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31
2
1
1
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1
1
1
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2
1
1
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1
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5
10
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Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
4
6
3
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.03
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.18
19 -0.3
2 -0.55
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
4 0.36
5 0.12
6 0.09
7 0.18
8 0.63
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 19 hydrophobe
1 2 donor
1 3 acceptor
6 2 3 4 5 7 8 rings
6 5 7 10 12 14 15 rings
6 6 9 11 13 16 17 rings
19
0
0
0
0
0
0
0
1
2