12679

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

27

28

29

15

8

7

7

7

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

3

3

4

4

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

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

27

28

29

2

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

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

27

28

29

0.0313

-0.2105

-0.4383

1.6412

-0.8577

-0.3553

-1.572

2.6396

2.0487

-0.6167

-2.3102

0.6481

-1.0631

-0.5471

-2.5317

-1.5809

-1.4961

2.6164

2.4435

3.6501

2.1809

3.002

1.3374

0.4536

-1.0435

-1.0456

-2.7983

-2.756

-2.5593

-0.0319

-0.1447

1.4591

-0.2736

-1.1988

1.6938

2.1974

0.6764

-0.7809

-2.6029

-0.9939

1.491

1.082

2.7449

1.8305

2.1145

3.2665

1.6077

0.9209

0.2562

0.0218

-1.3154

-1.4939

-2.8228

-2.8377

-3.2801

-1.814

-0.9238

-0.0928

-0.4972

-1.9914

0.1073

-0.0983

0.3428

1.5483

-0.4438

-0.5876

1.2096

-0.0162

0.4266

1.9221

2.1129

1.7945

-0.0715

-1.5352

-0.2163

-0.0126

-1.6366

-0.5431

1.9402

1.1259

1.6309

-0.0634

-0.9975

0.7303

0.9661

-0.571

0.9874

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000318700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

19.217

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16807280543496885902

137420 1 10444796792627895207

16945 1 18262237849362077614

18185500 45 18045509861126480810

20653091 64 17619083062570085427

21922407 69 18040442087806933888

23526114 1 17545888586219644756

23552333 60 17749100140903501186

23595355 12 17470452828662886174

241688 4 16248279563385502243

29004967 10 16226608627357480790

5084963 1 17696185903193286244

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

209.41

2.78

2.49

1.36

1.32

0.24

0.1

0.04

-0.15

-1.39

-0.29

0.16

-0.28

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

363.734

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

141.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 1.5

10 0.27

11 0.27

2 -0.7

3 -0.81

4 -0.81

5 -0.81

6 0.27

7 0.27

8 0.27

9 0.27

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

1

1 2 acceptor

11

0

0

0

0

0

0

0

1

1