52683192
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-3.9529
4.5966
6.8918
-3.0296
1.1466
-5.0847
-4.402
3.5346
2.2346
-2.687
-0.2268
1.3586
5.7871
-1.372
3.7467
-6.4764
-5.1407
2.6586
6.5423
-7.1837
-6.5264
7.5846
2.0821
-0.3173
5.5687
6.402
0.5421
-1.2596
4.7414
-6.9962
-4.6374
2.8238
5.9055
7.449
-8.2616
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6.9539
8.5147
7.831
1.5482
-0.2994
-1.9039
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0.9193
0.2822
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1.93
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0.853
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
0323E1B800000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
64.9383
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.523
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
439.88
22.44
2.74
0.74
7.44
0.55
0.06
18.8
2.74
3.79
-0.13
0.02
0.01
1.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
930.63
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
247.9
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
2
15
5
47
54
52
48
24
7
43
53
44
28
60
11
50
36
59
34
35
26
61
10
22
33
29
49
21
51
8
40
30
9
25
45
39
57
19
62
55
16
1
6
41
3
23
17
12
38
27
31
20
18
42
13
14
4
37
46
32
58
56
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.08
10 0.33
11 -0.18
12 -0.15
13 0.28
14 -0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 -0.15
21 -0.15
22 0.28
23 0.15
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
4 -0.57
5 0.03
6 0.04
7 0.23
8 0.08
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 4 6 7 10 rings
6 5 8 9 12 15 18 rings
6 6 7 16 17 20 21 rings
22
0
0
0
1
1
0
0
1
1