68197421

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

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

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

8

12

3

1

7

5

6

11

13

1

1

8

2

6

9

14

3

1

9

3

8

10

15

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

0.2836

-2.3596

-2.3388

3.0996

0.9007

-0.0392

1.2204

-1.1766

-1.4305

-0.1389

1.9793

-0.3812

1.9122

-0.9759

-1.9149

0.2182

-0.357

1.743

1.3649

2.343

0.9896

-2.5711

-2.4942

3.5748

-2.426

-1.291

1.5349

0.6231

1.0789

-1.1556

-0.2721

-0.5159

0.9158

1.7307

-0.2229

-1.3464

-0.7075

-0.5509

0.908

1.9512

2.7103

1.6535

0.1563

-1.2182

-2.8158

-1.2724

2.4421

0.6364

-0.0473

-0.0761

-0.721

-0.6204

1.0366

0.5153

0.5508

-0.284

0.1883

0.2392

-0.7815

1.5412

1.2844

-1.3607

1.1727

-0.7742

0.6819

1.024

-1.6034

-1.0569

0.4962

0.8728

-0.4071

-1.4686

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

04109C2D00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.675

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.836

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18410287051540346021

12423570 1 12459008700602144715

12716758 59 18411985767193702594

12897270 3 18339929216532335772

161256 15 18124873710062628161

16945 1 18050291358043630474

18185500 45 16394931333492577275

20653085 51 17605015692082649764

21040471 1 18194670480518442465

21922407 69 15719935995582731737

23552423 10 18191304866704218043

23559900 14 18272650105283707274

241688 4 17832989725248720123

2748010 2 18267853051129809257

29004967 10 16702306745609994624

5084963 1 18129946805057476131

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.1

2

0.86

0.72

0.53

-0.03

-0.61

0.98

-0.54

-0.07

0.2

-0.13

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

389.882

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.2

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

2

13

17

10

21

16

24

3

8

15

11

7

14

18

20

23

5

4

22

9

6

19

25

12

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

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

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

1

3

0

0

0

0

1

1