11447

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

26

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

2

3

4

9

6

7

10

5

11

12

13

14

15

8

16

17

18

19

20

21

22

23

24

25

26

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

1

2

3

4

9

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

26

-0.3975

-1.1189

1.0695

-1.1419

1.9247

-2.5512

-1.1334

3.3488

-0.3737

-0.5865

1.5272

1.0936

-0.6084

-1.2294

-2.1464

1.9414

1.5121

-2.5719

-2.9707

-3.214

-1.6211

-0.1223

-1.6818

3.9449

3.8295

3.3641

0.7254

-0.6511

0.6957

1.8397

-0.3881

-0.578

-1.2702

-0.3735

1.0168

-1.3456

1.6741

0.5626

2.7918

1.6207

1.996

-0.2372

-1.3839

-0.1053

-1.5847

-0.0175

-2.2513

-1.4226

-0.6461

-1.1516

0.5914

-0.5587

0.3141

0.2397

-0.1753

-0.4358

0.4854

0.7828

-1.1604

-0.0505

1.3737

0.9013

0.0217

-1.2643

-0.3361

-1.5044

-0.0321

1.5707

0.2989

1.7702

0.8889

0.116

-1.1391

-1.5482

-1.8727

0.4363

0.14

-1.1294

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002CB700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.5409

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.418

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932741 1 17774425119449037520

12932764 1 18272644645857943906

137420 1 10828675716804900109

15310529 11 18260269629322835130

16714656 1 18413109454685979067

18185500 45 17981883356504374727

20871998 184 18341614780563107796

21040471 1 17975968765741971776

23211744 41 14260258413606735339

23552423 10 18040999574350892992

29004967 10 17969785378640405505

369184 2 15626218013797965594

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

164.64

3.94

1.5

0.94

3.11

0.54

-0.13

-1.07

0.55

-0.74

-0.35

-0.36

-0.22

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

288.684

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

110.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

11

18

14

17

13

3

6

8

16

4

2

12

9

10

7

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

0

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 4 hydrophobe

1 8 hydrophobe

3 2 6 7 hydrophobe

4 1 2 3 5 hydrophobe

8

1

0

1

0

0

0

0

1

1