5463907

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45

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23

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12

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24

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8

4

6

13

25

1

1

12

2

14

7

30

2

1

2

5

10

1

2

3

4

5

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-1.863

-3.3157

-2.5031

3.1212

0.2812

0.8491

-1.1943

2.2639

1.2076

0.177

-0.0794

-1.9111

2.2099

-1.578

2.6808

1.0746

-1.0252

4.5416

0.7917

-1.3269

-0.393

-4.009

0.9702

-1.2855

2.6754

1.1353

0.882

0.1188

0.1657

-1.5788

2.0771

3.1555

-1.9446

-2.0948

2.8403

3.2814

5.138

4.7971

4.8656

1.4631

-0.5947

-3.5118

-4.162

-5.0015

-2.5274

-0.4436

1.7241

-3.2018

1.1522

0.6286

1.4886

0.8603

0.914

0.7052

-0.7635

1.5916

1.7981

-0.5873

1.4912

0.4249

-1.3897

-1.3287

0.9416

-2.7066

-2.6271

-3.3264

2.6541

2.5164

1.2963

1.5083

1.7136

0.0081

2.557

0.84

2.8216

-0.5857

-1.105

0.489

2.1623

-0.6546

0.7357

1.3076

-0.1109

1.5114

-3.2505

-4.3497

3.629

2.2532

2.8018

-4.1092

-1.139

-0.2815

-0.5241

-0.3756

-0.6675

0.4692

-1.0513

0.8095

-1.8985

-0.1586

1.7015

-0.0671

1.2728

1.3899

-1.5691

0.6885

-0.5161

-0.1152

1.0545

-0.1662

0.6097

0.5341

0.0937

-2.0544

1.6365

-2.3284

-2.6815

2.1862

2.4602

-0.2918

2.3631

1.0838

1.6468

2.0838

-1.4574

-2.4333

-0.9587

0.0415

0.7626

1.7134

0.9182

0.5701

1.54

0.0971

-0.1747

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00535F6300000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

87.4036

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

47.84

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10064457 181 18339073792264720793

104564 63 18264488558233354115

10863032 1 18341607118763451180

10948715 1 18336833004594474416

1100329 8 18195801877999540730

11578080 2 16264674806791324776

12592029 89 18044102254483251848

12716301 132 18341606066053372016

12788726 201 17975713979654758220

13140716 1 18262790766456960378

13681431 1 17109622777749942807

141345 1 18047790076533129312

144361 1 17242424300587695518

14787075 74 18130784603338782785

14817 1 8302335610506118337

14955137 171 17835524821258646026

16752209 62 18336540646070350447

16945 1 18118947325245956594

19591789 44 18337675204699937463

19765921 60 18271805662155951853

20510252 161 18194114359594514354

20600515 1 17252271685465826041

20645476 183 18410857646293344061

23419403 2 17058647597651854008

23493267 7 18201999932509056456

23558518 356 18194964277572235100

23559900 14 18343862213587380680

2748010 2 16894233939122106786

276578 36 18338522910953422117

394222 165 18194689159204736121

404807 78 18187936144683813467

427121 178 18271257014580568681

4340502 62 18338528430513944257

5845 1 15827994610917218166

6443956 14 17112693688336689161

81228 2 18123490515607483579

8272917 22 17906176153168200977

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

430.16

4.94

3.53

1.5

0.4

3.53

0.09

-4.06

0.2

-2.33

-0.66

0.37

-0.34

-0.93

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

963.653

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

227

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.36

10 -0.14

12 0.28

13 0.14

15 0.27

16 -0.14

17 0.08

18 0.27

19 -0.15

2 -0.56

20 0.08

21 -0.15

22 0.28

3 -0.53

4 -0.81

40 0.15

41 0.15

45 0.45

5 0.14

7 0.28

8 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 cation

5 1 5 7 10 17 rings

6 10 16 17 19 20 21 rings

6 4 5 6 8 9 15 rings

6 5 6 7 11 12 14 rings

6 5 6 8 10 13 16 rings

22

5

5

0

0

0

0

0

1

3