162148

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

16

7

6

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

3

3

4

4

4

6

6

6

7

7

7

8

8

9

9

9

5

7

5

8

4

5

6

10

9

11

12

13

14

15

8

16

17

18

19

20

21

22

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

4

5

6

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

22

-1.2436

-0.7042

1.2058

2.2263

-0.2018

1.4259

-2.6758

-2.0982

2.0656

1.3834

3.241

2.1391

2.431

0.7027

1.3106

-3.4867

-3.0369

-2.7007

-2.1123

1.1092

2.1268

2.8617

0.237

-0.1296

-0.5535

0.3647

-0.1588

-2.0055

0.058

0.3548

1.833

-0.4947

0.0431

0.2725

-2.3426

-2.6682

-2.1318

0.7396

-0.9737

-0.1336

1.4317

2.2357

1.9691

2.4264

1.4494

-1.0824

0.3986

-0.2955

0.108

-0.0254

0.3714

-1.0035

0.0793

1.4802

-0.0307

-1.3853

0.249

0.4627

-1.1077

0.6396

0.4283

-1.7768

-1.2137

-0.2676

1.1636

-0.3816

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002796400000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.2909

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 16660370319822843601

12932741 1 17749392516370071839

12932764 1 17822294544065222955

14390081 3 18261106396120835925

15310529 11 18343017774986200921

16714656 1 15913335701562684361

18185500 45 17846488214786060146

20645464 45 17385721387450924121

20653085 51 16986624032872193072

20711985 344 16897643490267484182

21028194 46 18261674895309023680

21040471 1 18192429899438837644

21922407 69 18272377459762783875

23211744 25 17483935439595395590

23211744 41 17676758855390267113

23552423 10 17346326933852562599

29004967 10 18262798458479331314

369184 2 14346066572770177045

5084963 1 17846218795808942643

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

184.08

3.58

1.52

1.15

0.68

0.21

0.12

-0.76

-0.16

-1.46

0.03

0.66

-0.09

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

342.927

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

13

8

3

11

6

4

10

14

9

5

1

7

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 -0.37

2 -0.7

3 0.06

5 0.53

7 0.23

8 0.25

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

1 6 hydrophobe

1 9 hydrophobe

5 1 2 5 7 8 rings

9

1

0

1

0

0

0

0

1

1