54664572
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-5.4789
-3.7868
2.0776
7.9967
-2.5425
0.3064
-5.7356
-1.8486
-1.6638
-3.2637
-3.7592
-1.7036
-2.8207
-0.742
-0.195
-1.0131
-1.9128
-4.1758
-4.4192
0.6121
1.6327
2.5385
2.0114
-6.4474
-6.4962
3.9681
4.3874
4.9027
5.7411
6.2565
6.6757
8.8979
-1.6989
-1.9553
-3.2412
-4.3728
-1.1404
-3.0227
-3.7301
-1.0398
-0.3657
0.0535
-1.3559
-2.8578
-1.4481
-3.8172
-4.2274
0.2599
2.6217
-6.0397
-6.7923
-5.8985
-7.385
-6.5152
-5.9261
-7.4634
3.6707
4.59
6.0617
6.9283
9.9047
8.9015
8.6986
-2.6973
0.282
-1.7229
0.3699
0.4052
-1.024
0.6478
-1.8403
-0.4932
-1.8002
-0.3732
2.6245
1.6438
-1.852
-0.2447
2.7496
3.8487
-2.8386
0.2119
0.5422
-1.0277
-0.1072
0.6147
0.5456
1.2369
0.0167
0.9669
-0.8153
1.0855
-0.6968
0.2536
-0.5121
-2.6757
-0.5886
-2.0141
-0.3811
2.7703
1.4607
2.114
-1.3903
-2.8593
2.9412
2.1809
3.9837
4.7713
-3.8513
-2.7062
1.1175
1.2914
-3.3662
2.2516
1.2796
0.626
-0.4983
1.1326
0.9402
1.6221
-1.561
1.8276
-1.3743
-0.2813
-0.3407
-1.5588
-0.0446
2.0518
1.2737
0.8447
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0.8391
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0.0675
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0.9946
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0.3623
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1.9337
-0.0905
0.8406
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1.155
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0.5383
0.1771
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-2.2949
1.144
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-1.9632
-2.2668
-0.8106
1.4942
0.7503
0.2742
1.1304
0.3024
-0.5354
-0.371
-1.6686
-2.625
-2.0231
-0.4727
1.6527
2.8478
2.116
-0.7432
-1.1932
-0.3308
1.3299
-1.4342
1.881
-0.9085
0.5405
-0.9047
0.4309
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D7C00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
114.346
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.22
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18114181943504959340
10165383 225 16917067737719392085
10290309 65 18191866726142180199
11315181 36 18340767139045687215
12166972 35 17531803687749219420
12788726 201 18187923916147206121
12838862 33 18335126567507882277
13140716 1 18117004479361750597
14068700 675 18186799231293881468
14394314 77 18335421257856324065
14849402 71 18115875273259414820
14856354 85 18334861670862490590
15131766 46 16412924210496557000
15183329 4 11095887047217472740
17349148 13 17385446531372192582
18608769 82 18411415133765302370
21033648 29 17703211997859961312
21130935 74 18341891918546860026
21150785 3 10087638204698837074
22122407 14 16343708763167417386
23569914 2 16984010381916725736
23576562 1 13685715260858101760
24771293 8 18130232567451382601
2838139 119 17132113541663039801
392239 28 18408323306351143336
44802255 64 14261352419013240613
469060 322 18187377501385526521
5104073 3 18042413606212189752
5265222 85 10881408633954470352
7226269 152 18333449846139117117
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
620.12
18.74
2.8
1.43
28.69
1.16
0.18
-0.82
6.83
-4.24
-0.24
-0.91
0.36
-0.13
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1342.212
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
344.7
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2011.09.13
4
1
6
12
11
9
7
5
8
3
10
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
42
1 -0.68
11 0.33
12 -0.19
13 0.37
14 0.3
15 -0.03
16 -0.2
17 -0.2
18 0.28
19 0.57
2 -0.57
20 -0.15
21 0.62
22 -0.01
23 -0.15
24 0.3
25 0.3
26 0.03
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 0.08
32 0.28
37 0.1
4 -0.36
42 0.1
43 0.1
44 0.1
45 0.1
48 0.15
49 0.15
5 -0.81
50 0.4
57 0.15
58 0.15
59 0.15
6 -0.47
60 0.15
7 -0.66
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 8 9 10 11 rings
5 6 8 9 14 15 rings
6 26 27 28 29 30 31 rings
6 6 15 20 21 22 23 rings
32
4
4
0
0
0
0
0
1
1