70630832
1
2
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5
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7
8
9
10
11
12
13
14
15
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17
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20
21
22
23
24
25
26
27
28
8
8
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
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5
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11
11
13
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14
12
28
12
4
6
15
16
7
8
9
10
11
12
17
18
9
19
10
20
21
22
13
23
24
14
25
26
27
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
7
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28
Conformer
RMSD
7
2012.11.26
0.6
Diverse Conformer
ID List
6
2012.11.26
1
31
11
19
29
10
34
35
5
17
2
14
27
36
16
12
15
7
4
25
37
28
13
8
33
20
3
6
21
38
22
18
30
26
32
23
9
24
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
22
1 -0.65
10 -0.15
11 0.28
12 0.66
13 -0.29
14 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 0.14
4 -0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 -0.15
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
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 12 anion
6 4 5 7 8 9 10 rings
14
0
0
0
0
0
0
0
1
1