6997371

1

2

3

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5

6

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8

9

10

11

12

13

14

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17

18

19

20

21

22

23

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25

26

27

28

29

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

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3

3

3

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11

11

5

29

5

6

7

9

4

6

8

12

5

10

11

13

14

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8

16

17

18

19

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21

22

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25

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27

28

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

5

6

7

9

1

1

3

4

8

6

12

2

1

5

1

4

2

13

2

1

2

5

10

1

2

3

4

5

6

7

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9

10

11

12

13

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29

-0.049

1.2101

-0.4633

-1.2281

-0.0486

0.7501

1.3526

0.2504

2.4762

-2.2771

-1.9734

-1.0746

-0.089

0.4769

1.4728

2.3286

1.2534

-0.386

0.7151

3.3197

2.7424

2.3548

-1.8219

-2.747

-3.0635

-1.3302

-2.6632

-2.5779

0.1024

-1.9752

-0.1682

1.3007

-0.0545

-1.0761

0.9046

0.6513

1.7109

-0.9094

-0.3167

-0.0674

2.1019

-1.692

0.5043

1.7178

1.1502

0.0644

1.798

2.6967

-0.2195

-1.6476

-1.4371

-0.3004

-1.2974

0.4456

-0.0399

0.7825

-0.9783

-1.4991

0.9247

-0.2322

-0.3674

-0.1976

-0.167

-1.2236

1.0719

0.9342

-0.6108

-1.2878

1.1556

-0.7902

-1.0746

-2.2053

-1.3548

1.1196

1.9874

1.8165

0.8005

-0.721

0.153

-1.5627

-2.2834

-1.1557

-1.2706

2.0383

1.222

1.2501

1.754

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006AC57B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

57.1984

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 12703220158689825786

13024252 1 13119155619547764366

137420 1 10948054547524382020

16945 1 18411422782606294894

21040471 1 18045205292163094301

21922407 69 16629125570673348267

241688 4 18201714033478407465

29004967 10 17968109615524360728

369184 2 17487616330111577918

5084963 1 18336265755526294575

528886 8 17895483505165725293

54276843 12 18194147172901997687

68250623 7 17489869349384849164

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.55

1.62

1.32

0.15

0.13

0.02

-0.69

0.34

-0.29

-0.34

0.28

0.01

0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

463.596

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

130.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

3

1 -0.68

29 0.4

5 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 1 donor

3 4 10 11 hydrophobe

7 2 3 4 5 6 7 8 rings

11

3

3

0

0

0

0

0

1

1