53377395
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9
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18
39
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38
19
20
40
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14
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11
28
29
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16
13
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31
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34
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42
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27
43
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47
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5
10
1
2
3
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6
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47
-2.1015
0.7041
-6.0057
-2.6689
-0.7047
2.3177
0.0627
2.3657
-6.0133
-4.784
-3.5468
-3.6281
-4.9
-6.0767
-7.2943
-2.1948
-1.3051
-1.7679
1.0122
2.9367
4.421
5.0844
5.1521
7.2096
6.4786
6.5463
8.7006
-4.9397
-4.6711
-5.0446
-4.9168
-7.3202
-7.3812
-8.1819
-6.222
-5.1635
-6.9009
0.4706
-2.361
2.9963
4.5331
4.6822
6.9841
7.1054
9.0799
9.1188
9.0683
-1.9021
-3.0362
-1.1318
2.5381
2.4478
1.1175
-0.4832
-1.1039
0.277
0.9679
0.1565
-1.1704
-1.8947
0.5056
0.842
0.5765
-0.4458
1.8987
-1.4834
0.1154
0.1417
1.0113
-0.7039
0.1893
1.0351
-0.6802
0.2152
1.0532
1.9801
-2.0623
-2.8674
0.6467
1.9219
0.3558
1.5652
0.1783
-0.0654
0.4477
3.4356
-1.8684
1.675
-1.3679
1.7175
-1.3361
0.951
-0.7658
0.4746
-0.4087
0.9591
-0.0081
1.4607
0.3203
-0.4497
0.0523
0.2952
-0.3277
0.3171
0.1135
-0.2498
-0.5232
-1.8464
0.3013
0.2731
0.0191
0.6565
0.4018
-0.1046
-0.138
-1.0037
0.6964
-0.201
-1.0353
0.6648
-0.2352
1.4007
-0.0876
-1.5954
-0.0214
1.3796
0.142
-0.1199
-2.0831
-2.3535
-2.2886
0.0146
1.7095
0.5152
-1.6647
1.4154
-1.7135
1.327
0.4808
0.015
-1.2338
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E797300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
92.1292
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
61.048
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 17603305947269897971
10299344 5 18261111881252787910
10411042 1 17981885556609942015
10670039 82 18272368646458387000
10730089 173 18342176673938873295
10906281 52 18341624681212045139
11135926 11 18408599237084107639
11315181 36 18411140255157004793
11524674 6 16056879152008075911
11578080 2 17532919507932301245
12107698 1 17632576059034697472
12166972 35 18113337552518114236
12236239 1 18259983786037525254
12788726 201 17988078877711290841
12838862 33 18337655469214364576
13533116 47 18114174204037287074
13540713 5 18054505799393443731
13631057 29 18337951307485340523
13782708 43 16200145555683191086
13911987 19 18340473492717021367
13914758 101 17095517366626838196
14068700 675 18341895224785389613
14123256 10 18343584036122121472
14251764 18 18260828207585170010
14251764 46 14923943453517078499
14294032 229 18268998583100742329
14394314 77 18410859824163984537
15131766 46 16228321714746676740
15183329 4 18342179964532558114
15419008 47 17132111338856552960
1577012 14 18339364063482289776
18681886 176 18338228366559619354
21267235 1 18341615970907560019
23402539 116 18342453772370374302
23559900 14 18199742716747262969
3004659 81 18334855052275494192
335352 9 18343014490164570125
34797466 226 17131837590789698760
350125 39 18409727361462061112
4073 2 17458632284871019210
4325135 7 18411983555090411964
437815 12 16559030506317860417
504579 68 18187940490879357572
5486654 2 18412261744406961827
59755656 215 18272934903863803806
59755656 520 17603581967121749994
6138700 20 18410293622571283136
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
529.91
21.88
2.29
1.03
21.94
0.64
0.13
-4.34
4.11
-1.44
-0.61
-0.5
-0.23
-1.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1112.699
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
301.2
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
12
18
20
11
10
6
14
22
3
13
15
2
19
16
21
4
5
7
8
9
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.5
2 -0.38
20 0.54
21 0.09
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 0.14
3 -0.56
38 0.37
39 0.5
4 -0.65
40 0.37
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.57
7 -0.49
8 -0.49
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6.8
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 donor
1 8 donor
3 4 5 18 anion
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 21 22 23 24 25 26 rings
6 3 9 10 11 12 13 rings
27
0
0
0
0
0
0
0
1
40