11398

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

4

19

20

3

4

5

11

6

7

12

13

14

15

16

8

17

9

18

10

21

10

22

23

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

2

1

2

1

1

1

1

2

3

4

5

11

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

3.5926

1.3485

-0.1417

2.1527

1.8062

-1.0309

-0.5598

-2.3971

-1.926

-2.8446

1.5273

1.8541

1.9995

2.8353

1.1755

1.7472

-0.6915

0.1051

3.9131

4.0759

-3.1125

-2.276

-3.9084

0.5058

-0.5142

-0.2089

0.7478

-1.1361

-1.1767

1.0268

-0.8966

1.3069

0.3451

-1.2552

1.1027

1.5702

-1.5039

-1.9908

-0.4117

-2.1469

1.7939

0.3292

1.3508

-1.6459

2.2702

0.5623

-0.4643

-0.0965

-0.0631

-0.4681

1.2293

-0.4843

0.387

-0.4541

0.4173

-0.0032

-0.8889

-1.4616

0.2348

1.1698

1.4995

2.0495

-0.8345

0.7625

0.4867

-0.7674

-0.7805

0.7771

0.0226

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002C8600000005

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

23.6308

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 17846204588294497851

12897270 3 18272936050292647188

12932741 1 16200141110328326211

12932764 1 18335417958788398241

13024252 1 18041001769274197695

14325111 11 18341616988255484076

15310529 11 17822005389671052213

15775835 57 18335426737728029004

16945 1 18060128834864641299

20645464 45 16701718506599315690

20871998 184 17845939649026611023

21040471 1 17986389988695011321

23235685 24 18059858329076298493

23552423 10 18192988438234122629

2748010 2 16395216115657467829

29004967 10 16298390136554947951

369184 2 17530963557960443017

5084963 1 17915741964063339499

8030462 33 18410845573208541399

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

200.81

4.54

1.37

0.88

1.77

0

-0.16

-0.59

0.48

-0.27

-0.11

0.3

0.14

-0.69

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

406.394

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

116.9

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

5

8

4

6

7

3

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.99

10 -0.15

17 0.15

18 0.15

19 0.36

2 0.14

20 0.36

21 0.15

22 0.15

23 0.15

3 -0.14

4 0.27

6 -0.15

7 -0.15

8 -0.15

9 -0.15

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

4

1 1 cation

1 1 donor

1 5 hydrophobe

6 3 6 7 8 9 10 rings

10

1

0

1

0

0

0

0

1

1