6604357

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

30

31

32

33

8

8

8

8

8

8

8

7

7

7

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

2

2

3

3

4

4

5

5

6

7

8

8

8

9

9

9

11

11

11

12

12

13

13

14

14

15

16

16

18

18

18

14

15

11

27

13

28

15

29

16

30

17

10

12

17

26

10

17

18

12

13

19

15

20

14

21

16

22

23

24

25

31

32

33

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

11

2

13

12

19

2

1

12

8

11

15

20

1

1

13

3

11

14

21

1

1

14

1

16

13

22

2

1

15

1

12

4

23

2

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

30

31

32

33

-1.518

-0.3854

-2.6183

-1.9277

-4.2665

2.2575

4.2442

1.0102

3.3199

3.1852

-1.1232

-0.2322

-1.6912

-2.3715

-0.961

-3.7532

2.2005

4.6307

-1.9453

0.0262

-0.8837

-2.531

-0.2593

-4.4463

-3.7397

0.9744

-0.0185

-3.2262

-2.1645

-5.1492

4.5951

5.3372

4.9645

-0.7229

1.6966

2.4265

-2.1526

-0.9928

-1.7504

1.4669

-0.0083

-0.1628

1.0908

0.7398

-0.4489

1.4098

0.3904

-1.4062

-0.0686

-0.7129

-0.7944

0.4124

-0.9773

1.9115

0.8781

-2.1424

0.7776

-0.5442

0.7864

1.2362

2.0632

-1.6759

-1.2584

-1.7009

-0.0937

-1.0627

-1.2061

2.0022

0.3623

0.6539

-1.3998

1.102

-1.5202

0.2685

-0.2102

-1.0064

1.2448

0.8689

-0.0051

-0.927

-0.0791

-0.4574

0.4341

-0.1255

1.8915

1.7959

-0.5502

-1.8976

-0.4848

-0.4106

0.5242

-0.3586

2.7761

1.028

1.4651

-1.0903

0.4844

0.3294

-1.1323

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0064C64500000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

42.8879

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.949

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11543360 7 17821998827093100839

12173636 292 18409446981490800175

13024252 1 13840272481030107619

15775835 57 18264210205771571064

16752209 62 18201711830186759535

16945 1 18410283731683658883

18186145 218 18189893110943168118

19862831 5 18413672400803414486

200 152 18411134736245400594

20449540 30 18042416896262522972

20645476 183 18337952268713417715

20871999 31 18059570265572438929

22926399 37 18186522141415398172

23402539 116 18272642411857732588

23557571 272 17131830980491931456

23559900 14 17488449781806665186

23598291 2 18045493115318084234

2748010 2 17838313522396924083

474 4 17531250608121449180

495365 180 14635411763417868649

84936 31 15265347431305245240

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

314.4

7.55

1.95

1.39

5.74

0.3

0.13

-0.02

-3.48

-0.6

0.33

-0.09

0.35

-1.32

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

626.638

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

182.3

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

13

23

31

27

14

29

33

18

15

30

5

28

20

32

9

22

4

19

21

10

2

17

11

8

25

26

16

24

7

3

12

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 -0.02

11 0.28

12 0.3

13 0.28

14 0.28

15 0.56

16 0.28

17 0.69

18 0.3

2 -0.68

26 0.37

27 0.4

28 0.4

29 0.4

3 -0.68

30 0.4

4 -0.68

5 -0.68

6 -0.57

7 -0.16

8 -0.73

9 -0.18

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

6.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 8 donor

6 1 11 12 13 14 15 rings

18

5

5

0

0

0

0

0

1

2