44471442

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

5

6

6

6

7

7

8

8

9

9

9

5

21

7

22

8

23

5

6

7

10

8

11

9

12

13

14

15

16

17

18

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

6

7

10

1

1

5

1

4

8

11

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

0.9557

-2.2436

3.1596

-0.6098

0.8459

-1.6465

-0.9539

1.8913

-1.3986

-0.6793

1.0879

-1.6727

-2.6465

-0.9444

-0.2425

1.6638

1.9794

-1.298

-2.2399

-0.4979

1.8754

-2.4024

3.8031

0.5822

-1.8938

-0.0798

-0.0828

0.3218

0.9775

-1.4613

-0.721

2.3573

-0.1739

1.2613

1.0594

0.652

-1.4242

-2.2249

-1.1554

-1.5129

2.3031

3.0196

2.82

0.844

-2.7595

-0.7624

-1.4273

0.1514

0.475

0.3316

-0.027

-0.102

-0.2666

0.3694

0.4955

1.4245

0.4832

-1.1952

0.2095

-1.3612

0.0602

1.3476

-0.3809

1.584

0.266

0.0823

-1.6039

-0.2622

0.731

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

02A6949200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

14.3547

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.524

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18199759037574832486

18185500 45 18049164659188741127

19021347 4 18051415072044189297

20711978 78 15337744611137727726

20871998 184 18273214213786503039

21040471 1 18123481483354648021

21930827 45 17914926177975202181

23211744 25 16388482263930322823

23211744 41 17700688463238201933

23552423 10 18114180890631251890

23552449 1 18342171193544857432

23552449 11 17623856025556347611

5084963 1 17822864052323097753

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

167.61

3.26

2.05

0.85

2.26

0.18

0.23

-0.26

-0.6

-1.93

-0.2

0.19

-0.15

-0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

302.102

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

108.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

30

54

21

36

44

9

6

43

59

32

37

11

8

16

56

45

19

52

46

53

3

39

15

10

47

48

50

51

55

38

22

29

28

20

34

57

14

26

27

58

12

18

35

40

17

23

4

13

7

42

41

25

33

5

2

49

24

31

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

2 -0.68

21 0.4

22 0.4

23 0.4

3 -0.68

5 0.28

7 0.28

8 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 9 hydrophobe

9

2

2

0

0

0

0

0

1

1