439213

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

8

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

7

8

8

9

9

10

10

11

12

12

10

11

7

22

8

23

11

24

12

25

9

20

21

8

9

13

10

14

11

15

12

16

17

18

19

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

7

2

8

9

13

1

1

8

3

7

10

14

1

1

9

6

11

7

15

2

1

10

1

8

12

16

1

1

11

1

4

9

17

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

0.6906

-1.9016

0.8323

-1.0619

3.3901

-2.9116

-1.0908

0.365

-1.596

1.2316

-0.6116

2.6639

-1.1824

0.4056

-1.7249

1.2683

-0.5614

2.6981

3.1658

-2.836

-3.5431

-1.8279

1.6804

-0.6882

2.9387

1.1468

-2.0393

-2.477

2.6798

0.9406

0.5683

-1.058

-1.2557

0.3364

-0.0826

1.4224

-0.1817

-1.2306

-1.3559

0.3926

-0.0377

1.4894

-0.1714

-1.0834

0.5339

-0.1883

-1.9049

-2.6944

3.367

1.7388

-0.2533

-0.4485

0.3336

-0.2372

0.1868

0.4176

0.2004

-0.2328

-0.1861

0.2354

0.2643

-0.2803

1.2803

-1.325

-1.2748

1.3323

1.359

-1.3748

0.0804

1.4338

0.1569

-1.4087

-0.088

0.3403

-0.1372

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B3AD00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.5718

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.957

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

16945 1 18338511945822384844

18185500 45 18410855490419942119

193761 8 18122060901409827183

20871998 184 18201443639496332047

21040471 1 18194962937673625420

22802520 49 18129120973278457462

23235685 24 18410571769006530593

2334 1 18122345949804635341

23402539 116 18127679650862704718

23552423 10 18334297561119855198

2748010 2 18194962065726796549

5084963 1 17986396813066073178

528886 8 18411415141664283507

6333449 129 18342734173879385344

66348 1 17977668606296594860

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

212.63

3.64

2.42

0.64

1.67

0.14

0

-0.75

-0.12

-0.68

0.09

-0.03

0.03

-0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

421.726

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

124.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

6

5

4

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.56

10 0.28

11 0.56

12 0.28

2 -0.68

20 0.36

21 0.36

22 0.4

23 0.4

24 0.4

25 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.99

7 0.28

8 0.28

9 0.27

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 cation

1 6 donor

6 1 7 8 9 10 11 rings

12

5

4

1

0

0

0

0

1

1