2758

1

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11

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29

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

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1

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1

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11

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12

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11

7

13

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8

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29

1

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1

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1

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1

1

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1

1

1

1

1

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5

10

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-0.0266

-0.8182

1.2002

-1.2129

0.0588

0.0586

1.2279

1.2278

2.3555

-2.0357

-2.0354

-1.7032

-0.5204

0.4423

0.4421

-0.5205

2.1763

1.132

1.1319

2.1762

3.3255

2.3054

2.3054

-2.9293

-2.3523

-1.4488

-2.9289

-1.4484

-2.3524

-1.189

1.1397

-0.4308

-0.3664

1.4396

1.44

0.4485

0.449

-1.4263

-0.7526

-0.7519

1.7855

1.3788

2.4665

2.467

1.3797

0.9921

-0.1782

-0.1775

0.9926

-0.919

-2.0809

-2.0806

-0.1279

-1.8011

-0.6753

-0.1269

-0.6745

-1.8003

-0.0001

0.0002

-0.0001

-0.0001

1.2312

-1.2306

1.2647

-1.2646

-0.0003

1.2386

-1.239

0.0004

2.1589

1.1854

-1.1845

-2.1584

1.3479

2.1601

-2.1602

-1.3477

-0.0002

0.8772

-0.878

1.3365

1.1846

2.1592

-1.3368

-2.1595

-1.1855

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000AC600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

38.3875

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 15118964766758913508

13024252 1 14203404797501060330

137420 1 12310392494010875493

14128692 85 18262256485309817894

14817 1 12950157061421788961

16945 1 18266740358220859072

20653085 51 13407646455264382238

20653091 64 17558557051968513835

21922407 69 16414352462667106187

29004967 10 17968669322698254968

369184 2 17415261850659446106

5084963 1 17614563635845719653

528886 8 17895481323327503141

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.52

1.57

1.48

0.07

0.18

0

-1.28

0

-0.2

0

0.2

0.31

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

456.662

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

128

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

3

1 -0.56

3 0.28

4 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

3

1 1 acceptor

3 4 10 11 hydrophobe

8 1 2 3 4 5 6 7 8 rings

11

0

0

0

0

0

0

0

1

1