11276107

1

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42

8

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1

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16

5

36

3

4

6

7

4

5

17

8

18

9

13

10

14

19

9

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21

11

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23

24

11

25

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28

15

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29

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42

1

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3

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6

7

1

1

3

2

4

5

17

1

1

4

2

3

8

18

1

1

5

1

9

3

13

2

1

6

2

10

14

19

1

1

8

4

11

12

22

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

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19

20

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42

-1.7371

-0.7077

-0.8335

0.385

-2.0413

-0.401

-1.7903

1.7301

-2.2994

0.892

2.0322

2.8435

-3.2407

-1.5551

2.5342

4.1892

-0.7105

0.4411

-0.259

-2.6173

-1.3972

1.7003

-1.7319

-3.3511

1.18

0.7277

2.9415

2.1866

2.9151

-3.0288

-4.1158

-3.5056

-1.7793

-2.4712

-1.3075

-2.4978

2.3267

3.3917

1.6884

4.1427

4.959

4.5434

2.5427

-0.6752

0.3247

0.3677

1.1891

-2.139

-0.3759

-0.0069

1.0319

-2.3512

-1.4904

0.8557

0.7434

-2.8532

2.3375

0.4991

0.0253

1.0976

-2.6201

-1.0881

-0.4146

0.1697

1.7832

1.1676

-3.4085

-2.1222

-1.7931

-1.6972

0.6766

0.8505

1.3682

-0.3019

-2.3861

-2.8329

-3.9046

3.0864

2.5654

2.9493

2.6864

0.5144

1.216

-0.4848

0.6314

-0.5159

0.5907

-0.3126

0.322

-0.2475

-1.5397

0.2576

-1.1909

0.5568

0.0258

-0.3386

1.1552

0.4625

-0.1437

0.287

1.6215

-1.1091

-1.2247

-1.4662

-2.5606

1.3423

-1.7551

-1.4643

0.506

1.6177

0.5551

-1.0406

-1.4199

2.2252

0.9449

0.9664

1.4276

-0.1346

0.6446

0.364

0.9078

-0.4472

-0.7413

1.3813

-0.0205

-0.0343

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00AC0F4B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

44.8224

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.504

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18338517430801596448

11725454 13 16372939198445978495

12202030 40 13985206753776450912

12423570 1 15665042134826751575

12491281 212 17346599634116044211

13024252 1 13695853844761331023

13027679 85 17185882134119944855

13140716 1 18338795753425630816

13380535 21 18409740564312971782

13380535 76 18412258433002890478

13583140 156 16877929555913344648

13764800 53 18339084894533596018

14614273 12 18116419517664215639

14787075 74 18200035174397778809

14817 1 12297058308748209023

15295992 7 17917993923065044120

15309172 13 18334577914698456461

15490181 8 18340482266443942254

15534591 1 18059861653138223617

15775835 57 18059856116957333009

16945 1 18409727322649008950

18186145 218 18342177722280015964

18219364 16 18187640280485193932

20510252 161 18049155872054645930

21061003 4 17469045466770028451

21339142 149 18059564845307607742

21501502 16 18410011074243567386

21524375 3 18343866597577839028

22802520 49 18058184962831521820

2334 1 18050001400744036476

23402539 116 18271793674759382149

23419403 2 15365308594857985289

23559900 14 18343867741331700932

25 1 18338520733789676790

2748010 2 17831851361784439420

305870 269 18265332802890715552

350125 39 18263650730799899210

353137 74 18266724943419716671

4340502 62 18339938047612636265

5706482 22 18412537708755651722

6992083 37 18113893892769847020

7364860 26 18127131866512424486

74978 22 18336260241136478540

81228 2 17829613103812948770

8272917 22 18052262795836498825

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

323.4

5.02

2.86

1.06

3.61

1.05

0.19

-2.42

-0.52

-0.51

-0.48

-0.79

-0.13

-0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

675.684

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

187.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

3

5

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.68

17 0.1

18 0.1

2 -0.19

3 -0.19

36 0.4

4 -0.19

5 0.38

6 0.09

7 0.09

8 0.09

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 1 donor

3 12 15 16 hydrophobe

6 2 3 4 5 7 9 rings

7 2 3 4 6 8 10 11 rings

16

6

6

0

0

0

0

0

1

1