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5
41
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53
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57
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1
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61
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1
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1
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67
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1
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1
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1
37
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1
2
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10
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12.6616
11.812
13.5507
14.458
12.6521
13.5476
11.7668
13.8345
10.6365
12.1069
9.3599
8.1666
8.3672
6.9567
5.6538
4.4911
3.1445
3.0409
2.0888
0.6822
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-14.7465
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-0.2907
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-2.7384
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-5.242
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11.4329
14.1705
12.9163
14.7643
15.3758
12.9295
14.2018
14.1869
11.0735
12.3718
11.1775
14.4085
10.8676
11.1577
12.7935
11.9391
9.1783
8.8976
7.4412
8.9548
6.9188
5.6336
4.5341
3.5503
2.0145
3.4949
2.2834
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005095CE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
76.7123
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.701
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12498461 61 18412823604831263459
14251920 1 18259985955033043536
14251920 17 17894351064430028664
15061470 23 17022901207581100068
15343295 20 16515688832810962168
16728433 110 11674887693546881534
21057603 130 18186237339231418445
23581129 1 18409449167629504576
3991529 128 18202563969110042845
57303763 39 18341328973093731571
59584819 82 18261114115812916299
9663363 56 12035452735221733781
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
823.18
101.09
2.75
1.43
46.12
1.89
-0.51
39.01
-9.17
13.01
-0.68
-3.45
0.4
0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1633.52
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
487.2
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
55
50
70
2
28
65
39
38
21
10
33
9
49
61
47
7
51
41
54
18
53
26
32
37
22
16
42
52
13
14
40
17
56
63
43
69
35
20
3
60
57
67
5
4
23
48
24
58
34
64
8
12
46
15
62
31
29
30
45
6
59
11
68
66
25
36
19
44
27
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
53
10 0.14
11 -0.15
12 -0.14
13 0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 0.28
20 -0.15
21 0.14
22 0.14
23 -0.28
24 -0.29
25 -0.15
26 -0.28
27 0.14
28 -0.15
29 0.14
30 0.14
31 -0.15
32 -0.15
33 -0.15
34 -0.14
35 -0.14
36 -0.15
37 -0.15
38 0.14
39 -0.15
4 0.14
40 0.14
5 -0.28
52 0.15
53 0.15
57 0.15
61 0.15
62 0.15
63 0.15
67 0.15
68 0.15
73 0.15
77 0.15
78 0.15
8 -0.29
85 0.15
86 0.15
87 0.15
88 0.15
89 0.15
9 -0.29
93 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 13 hydrophobe
1 18 hydrophobe
1 27 hydrophobe
1 38 hydrophobe
1 40 hydrophobe
3 1 6 7 hydrophobe
3 26 29 30 hydrophobe
4 21 22 23 24 hydrophobe
6 1 2 3 4 5 8 rings
40
1
1
0
10
10
0
0
1
1