70680602
1
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25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
17
16
8
8
8
8
8
8
8
7
7
6
6
6
6
6
6
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
1
1
1
1
2
2
3
3
4
4
5
5
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23
23
24
25
25
26
26
26
27
28
19
22
24
13
14
12
38
16
23
17
41
21
29
48
29
15
21
37
24
28
13
17
30
31
32
18
19
16
20
18
33
34
35
20
36
22
39
40
42
43
44
25
27
45
27
28
29
46
47
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
12
4
17
13
30
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
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48
Conformer
RMSD
7
2012.11.26
1
Diverse Conformer
ID List
6
2012.11.26
6
63
7
25
23
56
10
37
44
45
50
16
22
52
53
26
40
47
28
48
58
13
12
29
60
19
59
34
27
55
20
11
46
35
68
17
64
18
32
30
66
38
67
31
15
24
42
21
54
49
1
4
43
51
14
39
2
3
36
61
65
62
9
41
33
57
8
5
Charge
MMFF94 Partial
2
1.9.0
OEChem
openeye.com
2012.11.26
38
1 -0.18
10 -0.55
11 -0.62
12 0.28
13 0.28
14 0.08
15 0.12
16 0.08
17 0.28
18 -0.15
19 0.18
2 -0.33
20 -0.15
21 0.57
22 0.29
23 0.28
24 0.41
25 -0.15
26 0.09
27 -0.15
28 0.16
29 0.63
3 -0.36
35 0.15
36 0.15
37 0.37
38 0.4
4 -0.68
41 0.4
45 0.15
46 0.15
47 0.15
48 0.5
5 -0.36
6 -0.68
7 -0.57
8 -0.65
9 -0.57
Count
Effective Rotor
7
1.9.0
OEChem
ncbi.nlm.nih.gov
2012.11.26
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.3
OEShape
openeye.com
2012.11.26
14
1 10 donor
1 11 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 29 anion
6 11 24 25 26 27 28 rings
6 14 15 16 18 19 20 rings
29
1
1
0
0
0
0
0
1
3