70029605
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
34
44
28
30
43
47
21
40
18
13
29
12
25
33
23
46
8
32
36
42
26
38
16
9
37
3
45
35
22
19
31
20
27
24
39
14
4
41
17
7
11
6
5
10
2
15
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
41
1 -0.18
10 -0.48
11 0.06
14 0.3
15 0.3
17 0.34
18 0.3
19 0.06
2 -0.56
20 0.57
21 0.57
22 0.57
23 0.12
24 -0.14
28 0.66
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 0.18
34 0.08
35 -0.15
36 0.08
37 -0.15
38 -0.15
39 0.28
4 -0.57
40 0.28
5 -0.65
6 -0.57
65 0.15
66 0.15
67 0.15
68 0.15
69 0.5
7 -0.36
70 0.15
71 0.15
8 -0.36
9 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 28 anion
4 16 25 26 27 hydrophobe
6 23 24 30 31 32 33 rings
6 29 34 35 36 37 38 rings
6 9 11 12 13 14 15 rings
7 2 10 17 21 22 23 24 rings
40
2
2
0
0
0
0
0
1
2