10467052

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12

3

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0.2902

1.0459

3.6486

-3.493

-2.416

-0.1138

0.6875

1.9354

-1.2326

-1.4291

0.952

2.9072

-2.322

-1.9472

-2.3993

3.8861

0.5037

2.4629

-0.9731

2.3879

-2.005

-2.3203

-3.3641

-2.002

-1.3064

-2.9552

4.4884

4.5856

3.3702

4.1584

-4.2542

1.971

-2.3033

-0.727

-0.8107

-1.8296

-0.5677

0.4805

-0.3103

-0.1854

1.3379

-1.318

0.3054

1.7478

1.9685

-1.0259

1.2669

0.5567

-0.7576

-0.4573

0.8211

1.2845

2.8349

1.4561

3.0607

1.7272

1.6114

0.7491

1.6723

2.0974

-1.1994

-1.3635

0.1202

-0.6352

-0.967

-0.7433

0.9685

0.4661

1.1048

0.6891

-0.3715

-0.2158

0.0611

-0.3171

0.9632

-1.5097

0.0393

0.3473

2.1804

1.5432

-1.4034

-1.1289

1.9043

1.1077

0.7914

-1.4307

-2.3658

-1.7463

1.1022

-0.3914

0.8371

-0.2867

-0.4657

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

009FB6EC00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

45.083

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.657

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18408044030381636584

11206711 2 18408315592752981317

12138202 97 18116423757055191613

12423570 1 10128770358657032177

12897270 3 18340202990780319172

12932764 1 18041564620385491992

13140716 1 17906452478051596258

13296908 3 18059857251303199316

13299463 15 18412822469260952888

13380535 21 18269004080647356899

13380535 239 18339644442804301655

14614273 12 18261664900693266309

15852999 172 17761732275080706849

16945 1 17821732757894990480

17357779 13 18267570472567848631

17844478 74 18339651138721756002

18186145 218 18341897347084185572

18511873 20 10447661200833180232

19868273 325 18408323293466098273

20525323 117 18411136922367709233

21501502 16 18268145370677357339

22802520 49 18200601272213996958

2334 1 18411416189810493946

23402539 116 18268697484971330478

23419403 2 14609459105878664803

23557571 272 18410854361086467788

23559900 14 18200876159523590006

2748010 2 18340756130902128280

353137 74 18260259772061609073

528886 8 18341331089610255696

8030462 33 17630307671708771777

81228 2 18333734589828546225

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

304.66

5.36

2.29

1.1

2.84

0.02

-0.07

0.12

-0.69

-0.85

-0.16

-0.29

0.22

0.53

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

620.685

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

180.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

2

1

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