21903942

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

-1

3

-1

1

2

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

11

12

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

8

10

11

3

1

9

5

8

12

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

-3.1295

-1.5845

2.8862

3.1743

0.7572

-1.95

-1.1287

0.1468

1.0354

-0.6761

-2.0397

2.5087

0.0456

0.5656

0.7836

-1.2305

-0.7679

0.9638

-2.2415

-2.7959

0.4119

1.8143

-0.8876

1.243

-0.7754

-1.3668

-0.4928

-0.0359

0.2938

-1.1058

0.6952

0.2062

0.805

-0.8602

1.2682

-0.7308

-2.1978

-0.4688

-0.8918

-1.639

0.5977

-0.3408

-0.5915

0.1907

1.2032

-1.0828

-0.2634

-0.9468

0.2348

1.0588

0.0276

-0.0874

-1.6413

-1.5411

0.6702

1.9264

1.0581

2.1524

-1.9357

-0.5843

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

014E3A4600000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.2489

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.928

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 15936417736131945481

12716758 59 18272928297802896274

12932764 1 18272657861229655470

13024252 1 17748825249990205819

15310529 11 17988921218991420590

15775835 57 18409450250072006929

16945 1 18337946801182944767

20645464 45 18186518834680723320

20653085 51 18271818877669770216

21028194 46 18187933828482929152

21040471 1 17749109963372342258

23235685 24 17530967981544662329

3248919 1 18114178696282551030

369184 2 18343303682010458382

5084963 1 18261686865203542589

528886 8 17704351061045110656

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

4.28

1.35

1.02

1.73

0.22

-0.01

0.91

-0.05

-0.32

0

-0.17

-0.32

-0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

443.055

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

4

8

1

16

10

9

14

15

5

11

6

12

3

7

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.9

10 0.27

11 0.91

12 0.91

18 0.36

19 0.36

2 -0.9

20 0.36

3 -0.9

4 -0.9

5 -0.9

6 -0.99

7 0.16

9 0.16

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

0

2

0

0

0

0

1

1