70679352
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32
16
7
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6
1
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1
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5
11
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11
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8
23
11
12
12
7
19
20
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22
10
24
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10
26
27
13
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28
17
29
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30
18
31
32
1
1
1
1
1
1
1
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2
1
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1
1
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1
1
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1
2
1
1
1
1
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5
10
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Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
11
5
9
8
4
7
10
2
6
3
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
26
1 0.18
10 -0.29
11 0.46
12 0.46
13 0.05
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.55
23 0.36
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.51
6 0.37
7 0.27
8 0.41
9 -0.05
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
7
1 3 cation
1 3 donor
3 2 4 11 cation
3 4 5 12 cation
5 1 4 5 11 12 rings
6 13 14 15 16 17 18 rings
7 2 3 6 7 8 9 10 rings
18
0
0
0
0
0
0
0
1
1