11954060
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10
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-5.6761
-1.9786
-2.639
5.5977
-4.9583
-4.4077
-5.5972
-4.6016
-3.205
-3.7412
-1.9377
-2.7524
5.0066
5.682
3.6847
-0.7937
4.8668
2.9482
4.5103
1.6786
0.5038
3.2483
1.6489
2.9126
-4.5612
-4.4433
-6.2997
-6.1953
-3.9507
-5.1568
-3.3926
-3.161
-4.3802
-1.7429
5.6953
4.8399
6.6612
5.9013
3.8833
2.9976
-1.0305
3.9648
2.6958
3.6195
5.3385
0.9692
1.1943
1.9008
0.6718
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2.4761
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0.4061
1.4329
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2.0818
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3.0676
1.4508
0.9144
2.1762
-2.8683
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2.7115
-1.3338
3.478
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0.9172
0.0193
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2.2069
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1.3219
2.6138
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0.219
1.1722
0.1801
0.0219
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1.6455
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-2.2971
-0.0535
-0.862
-2.3125
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0.2818
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2.8443
0.6187
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-1.1239
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B6678C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
23.917
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.655
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10670039 82 18341909501894225206
10864689 126 17472140574674402940
10939801 23 18192991750255833608
12596602 18 17531241798753531539
12978246 48 18410012147726545260
13561361 72 18336824170178763596
14251764 38 18338804407425802051
15001296 14 18262800812264126556
15419008 145 18336250268544262162
15961568 22 18412263943451193167
16067690 210 18113334193779283945
21315764 268 18122064200435671863
245318 6 17824842258287684086
24941158 1 14635452540428039164
325973 47 18193564590795867933
338550 245 18409169934878800076
3493558 16 18409174315523850363
373842 8 18335987574842195383
437795 96 17900534571485082125
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
470.43
15.23
5.73
1.35
0.76
2.27
-0.36
1.59
-4.09
1.28
1.54
-1.69
0.67
-2.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
908.22
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
284.1
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
37
33
34
31
7
25
70
21
68
10
3
13
29
61
22
44
9
38
45
5
17
62
49
16
53
47
24
32
30
67
20
46
50
36
23
41
15
55
8
12
28
27
35
14
56
57
26
69
6
58
19
2
18
4
63
39
43
54
60
59
42
52
65
11
40
51
66
64
48
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.3
10 0.06
11 -0.15
12 0.66
16 -0.15
17 0.42
19 -0.29
2 -0.65
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.1
26 0.1
3 -0.57
31 0.15
34 0.15
4 -0.68
41 0.15
45 0.15
49 0.15
5 -0.05
50 0.5
51 0.4
52 0.15
53 0.15
54 0.15
6 0.09
7 0.09
9 -0.19
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
3 2 3 12 anion
4 13 14 15 18 hydrophobe
24
3
3
0
4
4
0
0
1
1