11084442

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19

20

21

22

23

24

25

26

27

8

8

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

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1

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13

5

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5

9

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10

16

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1

2

1

1

1

1

1

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1

2

1

1

1

1

1

1

1

1

1

2

1

1

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1

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4

1

9

5

12

2

1

2

5

10

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-1.8552

-3.3071

1.5169

-0.4933

0.0223

2.0825

2.2506

1.8206

0.2671

1.4306

-0.9786

-0.5645

-2.1918

3.1611

1.9703

-0.1377

2.2707

3.2959

1.7753

1.3641

1.459

2.9003

1.9299

-0.937

-1.0487

-1.175

0.4172

0.7866

-0.9778

-0.7392

0.9088

-0.4901

0.1812

-0.407

-2.2151

1.8647

1.5378

-1.3412

1.4258

-0.5347

0.3234

-0.3142

2.8624

0.6674

-0.7363

-0.9053

-2.527

-2.8844

-2.3786

2.2719

-2.3993

0.6959

2.336

1.6622

0.1367

0.4153

-0.1023

-0.3117

-0.1798

1.0244

-1.4196

0.2217

0.5649

1.1501

0.05

-1.7535

0.2038

0.8792

1.9985

0.7114

-1.6233

-1.3839

-2.2723

1.1685

-0.5677

0.3216

1.7762

0.2428

-2.4135

-1.8061

-2.1717

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00A9229A00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.1769

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.445

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12326174 3 17774995791600637062

12423570 1 12434339546498992996

12524768 44 18337383967357326699

13024252 1 13699295187302002102

14761567 1 17761483699590510790

14817 1 11856872483474544692

15501101 241 18410575123597424499

161256 15 18412545435322695757

16945 1 18341044228601955515

20711978 78 17846771927546343988

21061003 4 18201709631490259722

21922407 69 16226042250115031432

23552423 10 17896608279844240986

23559900 14 17622439442870261814

241688 4 18188774933440264801

2748010 2 18269263586829392668

5084963 1 17825955814532441494

528886 8 17823997811967065550

59915604 170 16444781382641343022

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

255.8

3.3

2.03

1.26

1.45

0.01

-0.47

1.34

0.38

-0.4

0.22

-0.44

-0.48

0.55

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

545.831

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

144.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.43

10 -0.29

11 -0.14

13 0.71

16 0.15

2 -0.57

23 0.15

24 0.15

3 0.14

4 0.56

5 -0.28

6 0.14

9 -0.29

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

3 3 7 8 hydrophobe

5 1 4 5 11 13 rings

6 3 4 5 6 9 10 rings

13

1

1

0

0

0

0

0

1

1