10994362
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9
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11
14
15
1
1
10
9
12
16
35
1
1
11
8
9
13
36
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1
12
10
17
18
23
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1
13
11
20
16
37
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1
14
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41
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10
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-0.5591
0.2295
-4.279
-2.8967
6.1005
5.9528
-5.4072
-0.9479
-0.1893
-0.6671
0.2034
-2.0306
1.1824
-1.211
1.0366
0.5386
-3.0616
-1.7548
-2.554
2.4789
0.8205
2.3974
-2.6685
-0.5826
3.7246
3.575
-1.8166
1.3892
4.8906
4.8162
-5.2377
-3.4873
-6.0764
6.0912
-0.8044
0.7139
1.3639
-1.392
0.9481
1.2183
-3.3035
-1.2689
-2.7222
-3.2165
-2.5194
1.016
1.4431
-3.6224
-2.0387
0.0624
-0.024
3.7184
3.5263
-2.3103
-2.5431
-1.528
1.6617
1.1425
2.2339
-3.6408
-4.4568
-2.8226
-6.5798
-5.448
-6.8351
6.7175
7.1357
5.6317
5.6336
-3.1273
2.7758
-0.0537
1.8059
0.5436
-1.7239
-1.7824
0.1161
-0.8451
0.4872
-0.3382
0.8616
0.7949
-1.9525
-1.5667
1.411
-0.3224
1.1648
-1.6779
0.1288
-3.0093
-1.0238
2.1062
0.4714
0.652
-1.6359
0.7124
3.5464
0.0271
-1.1124
-1.0208
2.9005
-1.0229
1.7095
0.3991
-1.1301
1.4884
-2.1132
-1.5457
1.3605
-0.4379
2.1409
1.2575
-2.5069
-1.7316
-3.7428
-3.2615
2.3463
2.9947
1.3565
-0.3564
1.5451
-2.5215
1.6597
-0.1014
0.7649
3.4645
4.5962
3.2815
2.6018
3.154
3.7695
-0.0591
-1.2298
-1.807
-1.2304
1.9789
2.5612
1.5133
-0.0891
-0.4946
0.2569
-2.3143
0.4447
-1.1502
-0.7801
1.8292
-0.3899
-1.0007
1.0325
-0.298
0.5938
-0.5604
-1.0107
-0.6824
-0.4385
1.2008
0.0646
0.1728
-0.5019
-0.6338
-0.9561
3.1967
0.5298
-1.0764
4.0496
-0.1927
0.0892
-0.7124
0.1624
-3.0108
1.4045
1.2657
-2.0847
1.5968
1.4167
-1.6351
-2.1059
-1.5453
-1.5042
1.3146
1.7068
-0.2078
1.1585
-1.2913
0.3632
-0.4695
-0.8732
3.2366
3.6504
1.1448
-1.7053
3.8111
3.9494
5.1053
0.8619
-0.3783
-0.8365
-4.0511
-2.5714
-2.9896
1.5131
2.2746
1.3287
-0.8061
1.4539
0.7524
2.2414
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00A7C2BA00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
153.7217
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
62.565
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10076449 9 18339376201455539854
10290309 65 18411413986920188902
10863032 1 18118959200846432407
1100329 8 18268148849563969694
11112241 14 16269933822825952266
11578080 2 18120940508247144349
11582403 64 17460574949316591476
12035758 1 18338234967829563722
12107698 1 17749100132213612717
12166972 35 18202007658864825169
12236239 1 17275390910267978275
12293681 4 17458635540202625499
12403259 415 18411698755914463950
12608794 3 18191331380043420865
12788726 201 17240205421846267537
13140716 1 18120378911018737743
13533116 47 17632582643620261122
13782708 43 18409732816123963494
14713325 29 18263364694621096573
14787075 74 17704071819546664555
14856354 85 16558753459753242127
15840311 113 17559695979080819601
16945 1 17896300562975560795
17349148 13 17775003449743785646
21033648 29 18340750598963295008
21033650 10 17242468113586012428
22182313 1 18410844447874369188
22393880 68 18264206903031684062
23419403 2 17845635045371182865
23559900 14 17845648287430460112
3380486 145 18119270379943874513
350125 39 18339081600294017693
392239 28 17489321775467355859
4258327 124 18118697745334904212
469060 322 18336563628656441025
5104073 3 18337952264592563298
58260988 393 17313103017393515341
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
653.64
11.09
3.11
2.39
6.36
0.67
1.94
-1.84
-0.01
-0.3
-1.58
-2.48
1.6
2.36
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1440.777
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
349.8
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 -0.56
11 0.27
13 0.14
14 0.28
15 0.14
16 0.28
17 0.28
18 0.27
2 -0.56
20 -0.14
21 0.28
22 -0.14
23 0.28
24 0.27
25 -0.15
26 -0.15
28 0.28
29 0.08
3 -0.43
30 0.08
31 0.66
32 0.28
33 0.06
34 0.28
4 -0.56
5 -0.36
52 0.15
53 0.15
6 -0.53
66 0.45
7 -0.57
8 -0.81
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
12
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 cation
5 1 9 14 15 21 rings
6 20 22 25 26 29 30 rings
6 9 10 12 14 17 19 rings
8 8 9 10 11 12 13 16 18 rings
8 9 10 11 13 15 16 20 22 rings
34
9
8
1
0
0
0
0
1
9