70031909
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72
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32
17
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31
65
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38
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39
14
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16
22
24
26
12
13
14
40
13
43
44
41
42
45
46
18
27
17
20
47
19
29
28
48
26
49
50
22
23
31
51
52
53
25
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55
25
56
57
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59
30
60
33
34
32
61
32
62
35
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72
1
1
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2
2
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1
1
1
1
1
1
1
1
1
17
2
20
16
47
2
1
19
2
28
18
48
2
1
21
22
23
31
51
3
1
2
5
10
1
2
3
4
5
6
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Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
5
36
52
37
25
34
60
39
67
66
63
51
64
57
71
61
42
72
69
54
24
45
35
59
21
48
50
27
41
18
13
29
65
30
22
32
53
38
31
43
40
10
58
62
16
20
68
46
47
2
14
56
44
7
55
17
26
28
19
11
70
33
23
12
49
9
4
15
6
3
8
1
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
22 0.3
24 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
3
2
1
0
0
0
0
1
2