7528

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

6

6

6

6

6

6

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

7

7

7

8

8

8

9

9

4

5

4

6

9

21

7

8

6

9

10

11

12

15

16

17

18

19

20

13

14

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

6

9

10

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

0.0973

-1.2179

2.9386

-1.2461

0.922

0.129

-1.9322

-1.9831

2.2924

0.9955

0.2028

0.3995

2.2277

2.9121

-1.3949

-1.9502

-2.9563

-1.4757

-3.006

-2.0119

2.374

0.7291

-1.1619

0.9306

0.2396

-0.317

-1.5628

0.983

0.4431

-0.2836

-0.1536

-1.8527

-2.4159

-0.3201

-1.1162

0.8239

2.0623

0.6251

-0.0918

0.0559

1.5013

1.6615

-0.1737

0.2899

0.0573

-0.0272

0.3471

0.0345

1.1118

-1.3449

-0.2947

1.4295

-1.0197

0.6621

-1.3871

0.051

2.0538

0.9284

1.2604

-2.1559

-1.2923

-1.6252

-0.2472

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001D6800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.2474

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.489

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 16951430795875689209

12423570 1 10934480900575498307

12897270 3 16916770916439560364

12932764 1 17821731632956268330

13024252 1 14996275959273101667

14390081 3 18131350825814385336

15310529 11 16845574209983458572

20645464 45 18341618131107044906

21040471 1 18408887300086729138

23235685 24 18411702066975650217

23552423 10 17915459389490852199

24536 1 18272083877194092346

29004967 10 16225775098843606000

3248919 1 18273212002310582694

369184 2 17095517422366168616

5084963 1 18113622312954414506

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

167.61

3.36

1.29

0.99

1.78

0.34

0.15

-1.2

0.26

0.07

-0.17

-0.7

-0.16

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

327.599

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

103.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

6

4

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.56

2 -0.56

21 0.4

3 -0.68

4 0.56

5 0.28

6 0.28

9 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 3 donor

3 4 7 8 hydrophobe

5 1 2 4 5 6 rings

9

1

0

1

0

0

0

0

1

1