11094871

1

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9

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11

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19

20

21

22

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26

27

8

8

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

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11

3

9

9

4

5

12

6

8

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7

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11

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27

1

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1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

1

5

4

12

2

1

4

3

8

6

13

2

1

2

5

10

1

2

3

4

5

6

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-0.6948

-2.1713

-0.3928

-1.6991

0.8124

-2.2788

2.0481

-1.5921

-1.7492

3.2465

4.4711

-0.1543

-2.359

1.0357

0.5998

-1.9125

-3.3716

2.2931

1.8449

-2.589

-1.1034

-1.0262

3.4825

3.0012

4.2786

4.7627

5.3165

0.9447

2.3102

-0.4624

-1.1139

-0.6998

-0.0923

0.0336

-2.5104

1.196

-0.1803

0.5745

-0.7584

-1.1588

-1.7712

-0.3514

-0.2162

-0.1022

-0.3217

1.1083

-2.9089

-3.1907

-2.5203

-1.2489

0.1579

1.6514

0.2395

0.4058

-0.7428

0.36

-0.7454

-0.3117

0.1553

0.6485

-0.3627

0.2749

0.0921

0.5617

0.07

-1.7737

-1.1899

0.212

1.1735

1.6719

0.6283

-1.371

-0.44

0.4915

-0.4298

1.212

0.6244

1.5753

0.0296

-0.9306

0.7444

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00A94B5700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.3247

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

12251169 10 18334861627622108204

12932764 1 17346027966006889286

13024252 1 13695863714675363391

14325111 11 18411135823362522470

15775835 57 18335139748334933944

16945 1 18338811077662987007

20510252 161 18343587308866095937

20645464 45 18201725011530880070

20653085 51 16771835346771310577

20871998 184 18272093845887442415

21524375 3 17912635817966388341

23402539 116 18343012324825962775

23500284 214 18059581230476259416

2748010 2 18048334257727536615

3248919 1 18338502089500389478

369184 2 16588021307658156495

75552 356 18408603699111775942

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

5.68

1.97

0.8

8.53

0.04

0.02

-0.88

-0.91

-2.22

-0.22

-0.05

0.01

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

417.923

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

4

10

7

8

2

9

11

6

5

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

5

1 -0.43

2 -0.57

3 0.28

6 0.06

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 11 hydrophobe

1 2 acceptor

5 1 3 4 6 9 rings

11

2

2

0

0

0

0

0

1

2