70032210
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
2
35
27
31
29
16
5
32
14
36
34
28
12
22
10
17
37
20
21
33
23
19
4
15
25
9
11
18
24
30
6
26
7
3
1
13
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
49
1 -0.18
10 -0.66
11 -0.19
12 -0.2
13 -0.2
14 0.4
15 0.12
16 0.57
17 0.34
18 -0.14
19 0.57
2 -0.56
20 0.06
21 0.06
24 0.3
25 0.3
26 0.57
27 -0.15
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 0.66
32 0.18
33 0.08
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 0.28
39 0.28
4 -0.57
40 0.1
41 0.1
42 0.1
43 0.1
44 0.1
5 -0.65
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.5
66 0.15
7 -0.36
8 -0.36
9 -0.48
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 31 anion
6 10 21 22 23 24 25 rings
6 15 18 27 29 30 32 rings
6 28 33 34 35 36 37 rings
7 2 9 15 16 17 18 19 rings
39
2
2
0
0
0
0
0
1
2