22817279

1

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11

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14

15

16

17

18

19

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30

31

16

8

8

8

8

7

6

6

6

6

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6

6

6

6

6

1

1

1

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16

7

10

11

12

30

15

31

15

7

9

11

8

17

11

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10

15

19

13

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1

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7

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8

17

1

1

8

7

11

12

18

1

1

9

6

15

10

19

2

1

12

3

16

8

20

2

1

2

5

10

1

2

3

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5

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0.3178

0.9925

3.4327

-3.219

-2.641

-0.1243

0.7023

1.9315

-1.2469

-1.4159

0.9237

2.9194

-2.2871

-1.9395

-2.4222

4.0761

0.5321

2.4423

-0.9878

2.4388

-2.2829

-3.3314

-1.9547

-1.9938

-1.3059

-2.949

4.6265

3.7274

4.7921

4.0594

-3.9969

1.9529

-2.3494

1.4568

-1.3033

-1.3461

-0.5703

0.4782

-0.3428

-0.1878

1.3418

-1.3474

0.218

1.7929

1.9521

-0.999

-0.7467

0.5818

-0.7566

-0.4783

0.4206

2.8844

1.4945

1.364

3.0454

1.6935

1.5863

-0.9263

-1.7099

-0.325

1.796

-1.8359

0.0543

-0.6139

0.1452

-0.9801

1.2245

0.4621

1.0673

0.6544

-0.3703

-0.2466

0.0612

-0.3433

0.9336

-1.548

0.0734

-0.5736

2.1429

1.5361

-1.3979

-1.3076

1.0399

0.7862

1.8855

-1.4886

-2.4043

-1.7674

0.3568

-0.9576

-1.287

-0.5165

-0.7093

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

015C29FF00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

44.2185

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18265891368041548754

11132069 177 18408323297782106392

11206711 2 18335695048693034317

12138202 97 18117267069583506213

12423570 1 12535080766022014331

12524768 44 18122062005290158365

12932764 1 17968098556257951784

13140716 1 18411416168578484856

13296908 3 18202281394816883240

13299463 15 18412258424085602817

13380535 21 18196663903515357651

13380535 239 18411702041179440415

14614273 12 18261386715730050189

15775835 57 17968662597175361700

15852999 172 17689953948443229201

16945 1 17749108923995589848

17357779 13 18338783633075141055

17844478 74 18336554905340472986

18186145 218 18342177726870590004

19868273 325 18409446994339031917

20525323 117 18410013221494626201

21061003 4 18201443600799343921

21501502 16 18266736891934493915

22802520 49 18199192793497474838

2334 1 18410571782112842258

23402539 116 18342448283934705566

23419403 2 14680952659051975839

23559900 14 18129943370207479694

2748010 2 18339910597907383144

3286 77 17203043096831742066

353137 74 18260543471831450504

528886 8 18341049597495841376

81228 2 18261110738780989753

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

304.66

5.35

2.28

1.11

3.41

0.12

-0.07

-0.43

-0.82

-0.92

-0.26

-0.57

0.17

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

621.351

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

180.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

5

4

7

6

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.45

10 0.23

11 0.58

12 0.28

15 0.66

2 -0.57

3 -0.68

30 0.4

31 0.5

4 -0.65

5 -0.57

6 -0.59

7 0.44

8 0.05

9 0.36

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

3 10 13 14 hydrophobe

3 4 5 15 anion

7 1 6 7 8 9 10 11 rings

16

4

4

0

0

0

0

0

1

1