22245460

1

2

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9

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11

12

13

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17

18

19

20

21

22

23

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26

27

28

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

-1

1

2

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9

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10

11

11

4

6

7

8

5

12

13

9

10

14

15

16

17

18

19

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11

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28

1

2

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

5

4

9

10

14

3

1

2

5

10

1

2

3

4

5

6

7

8

9

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3.7637

1.9104

-2.0244

-0.6543

0.2988

-2.5791

-3.0628

-1.816

1.7396

-0.1351

2.5594

-0.1306

-0.8162

0.3391

-1.889

-2.7292

-3.5417

-2.8183

-3.1709

-4.0482

-1.6291

-1.0024

-2.7213

1.7385

2.3174

-0.3307

0.6383

-1.0285

-0.427

-1.3201

-0.3745

0.0495

0.872

-1.6559

0.7515

-0.6343

0.8219

2.3432

-0.4264

-0.8759

0.5729

0.4898

-2.496

-1.52

-1.9418

1.6448

1.0444

0.4192

0.2816

-1.3462

-1.0748

0.9402

1.6629

2.7544

2.9608

2.4671

0.37

-0.6209

0.099

0.7055

-0.1997

0.7355

0.2501

-1.4079

0.3437

-0.2702

-0.005

0.9801

1.6572

-1.2224

0.599

1.8123

0.2969

-0.3249

1.3004

-0.0982

-1.9777

-1.5867

-1.8451

1.4346

-0.0627

0.7255

-0.7409

-0.8842

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0153705400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

29.8051

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.679

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 17704069568920244377

12932764 1 17559961093894291345

14577589 140 18059856142885067535

15310529 11 18197223761477467089

16945 1 18266191547178534889

17841504 4 18265338502444140905

18511873 20 18187370904716296425

20201158 50 18409165493708581514

20281407 28 18411704257762321138

20711985 344 18190442879610718680

207724 885 18336272275481984681

21028194 46 8646765595187257376

21061003 4 18410579517101016090

23552423 10 18187650274889805305

29004967 10 18410856606937313888

3248919 1 18263353836531984257

369184 2 16702301265221227435

81228 2 18266181621535871072

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

5.02

1.78

0.95

2.16

0.68

-0.22

-1.77

0.56

-0.29

-0.05

-0.42

-0.19

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

400.681

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

135.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

12

14

5

11

2

6

10

13

7

4

8

3

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.9

11 0.91

2 -0.9

9 -0.11

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 10 hydrophobe

1 2 acceptor

3 1 2 11 anion

4 3 4 5 9 hydrophobe

4 3 6 7 8 hydrophobe

11

1

0

1

0

0

0

0

1

1