60187276
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18
6
-1
2
1
9
6
17
11
33
2
1
2
5
10
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-0.686
-4.311
-4.58
-4.0595
3.4829
-2.7
4.3478
1.8568
-1.967
5.7661
-0.5197
6.7343
6.1825
7.5042
-1.7361
-0.3876
-2.4112
-4.6823
0.6163
0.8545
1.9421
3.2903
-3.7162
-4.5028
-3.7198
-6.1291
0.6016
0.0608
1.1293
0.0475
1.1162
0.5751
-2.1543
6.0713
5.5739
6.2821
7.2952
6.2893
-1.8511
-1.7973
8.2927
7.9113
-1.685
-2.4389
4.1077
0.9528
-3.6143
-4.5586
-4.6398
-6.4031
-3.537
-5.2597
-4.0197
-3.8444
-2.6657
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-0.3421
1.5517
-4.884
1.5262
0.5721
5.3502
-1.1798
-1.9247
2.5212
-3.0306
-1.0606
-0.9154
0.0673
0.2341
-1.321
-0.1503
-0.2244
-2.137
-1.3412
-2.1244
-1.515
1.0486
-2.284
0.607
-2.1126
-1.2734
-1.8146
1.7743
-3.7372
-1.9589
-2.0373
2.0386
2.8563
2.6056
4.241
3.9904
4.808
0.7742
-1.7747
-1.9579
-3.215
0.2974
0.5168
-2.4164
-3.0059
-1.8056
-1.0746
1.8271
0.4615
0.0635
-3.1764
2.4696
1.1144
-4.4176
-2.6879
-3.9723
-4.0134
-2.567
-0.9322
-2.2098
-1
-2.2327
2.4204
1.984
2.9967
4.4317
5.885
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1.7584
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0.997
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0.5994
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1.1732
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1.341
0.3489
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1.9066
0.8607
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0.9358
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0.3937
1.9753
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-0.1021
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0.4116
1.0187
1.8953
-0.2739
-0.5756
2.6326
2.1158
1.652
1.3789
0.2418
-1.8912
1.9592
1.5592
2.2447
0.4956
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396628C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
107.0103
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.902
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
102385 1 17545884188685849870
10290309 65 17832991542241438638
10411042 1 18409728495106781934
10675989 125 17112405620706706693
11445158 3 18266457800691195847
11582403 64 16234215796534811932
12166972 35 17749391494642850110
12342043 65 17532947210509004659
12741549 16 17821721749825168540
12788726 201 18262225617875974546
13140716 1 18340775827389610272
13590594 115 18411416236991700661
14068700 675 18059280059264618071
14849402 71 18122352538247297323
14955137 171 18339080505430492770
15042514 8 18339084778727968206
15927050 60 17405992233572316566
17686467 74 18411414030475698384
17980427 23 17775570823423786141
20101258 96 18410581682212887003
20600515 1 18057340408646916405
21033648 29 17417518142750909075
21033650 10 15864335931848673919
21049683 271 18263369260208171372
21796203 349 18048349848222055346
23559900 14 18116992393914870019
23845131 108 17477775585021428632
24771293 8 17916296311983270106
25019877 29 16988843917116413550
283562 15 18264203626393499986
3380486 145 18268441143842919585
350125 39 18197228151029417921
4409770 3 18045493119444558365
469060 322 18339939121238396434
5104073 3 18269556035981275962
6673363 416 18410023139893126076
9962374 69 18197214957291337415
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
635.79
13.34
6.63
1.47
16.41
10.67
-0.02
-17.64
4.14
-1.69
-1.25
-1.11
0.92
0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1331.214
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
367.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
6
8
9
3
10
2
4
7
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.11
10 0.22
11 -0.14
15 0.41
16 -0.14
18 0.19
19 0.31
2 0.37
20 -0.15
21 0.4
22 0.54
23 0.28
28 -0.15
29 -0.15
3 -0.5
30 0.11
31 -0.15
32 -0.15
4 -0.68
45 0.37
46 0.15
5 -0.57
58 0.15
59 0.15
6 -0.6
60 0.4
61 0.15
62 0.15
7 -0.65
8 -0.62
9 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 hydrophobe
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 acceptor
4 10 12 13 14 rings
4 18 24 25 26 hydrophobe
5 6 9 11 15 16 rings
6 27 28 29 30 31 32 rings
6 8 11 16 19 20 21 rings
32
2
2
0
0
0
0
0
1
2