5603

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

7

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

2

2

2

2

3

3

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

4

21

22

3

4

9

10

5

11

12

7

13

6

14

15

8

16

17

18

19

20

23

24

25

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

1

2

7

13

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

2.4582

0.8941

-0.3125

2.2359

-1.6264

-2.8646

3.3904

-4.1752

0.8994

0.779

-0.3095

-0.2563

2.2212

-1.6157

-1.701

-2.8588

-2.8189

3.2548

4.3472

3.4618

3.3723

1.7781

-4.2338

-5.0234

-4.2725

1.3381

-0.5716

0.29

0.0244

-0.3798

0.4498

-0.9089

-0.242

-0.7113

-1.569

0.4571

1.2718

0.1436

-0.5707

-1.3571

0.6794

1.4085

-1.891

-0.506

-1.0567

1.6932

2.0061

-0.4573

0.396

-1.1857

-0.2846

-0.1372

0.2568

0.3207

-0.1545

0.1919

-0.0426

-0.1505

-1.2264

0.3062

1.3405

-0.2262

1.4109

-1.2348

0.3387

1.2641

-0.3383

0.4231

0.3078

-1.1261

-0.0062

0.0743

-1.222

0.1166

0.3954

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000015E300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

-5.7467

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

11062470 55 8214140763659589619

12932764 1 17095513007013291659

14325111 11 18410856577109835107

14390081 3 18407759244254081433

177051 138 18060419088443515526

190213 19 18273211993530796067

20719005 15 18412825785534991495

3248919 1 17703800214425677903

5460574 1 8142085364434242075

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

159.66

7.08

0.99

0.65

3.52

0.15

-0.01

-0.65

0.23

-0.65

0.07

-0.01

0.01

-0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

276.583

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

106.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

15

49

6

50

33

46

42

56

54

10

20

25

51

37

24

3

26

40

28

55

19

36

47

30

16

53

38

12

41

18

48

43

52

35

8

32

7

29

11

17

14

31

44

9

13

39

27

45

34

21

5

22

23

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

21 0.36

22 0.36

4 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 cation

1 1 donor

1 8 hydrophobe

4 2 3 5 6 hydrophobe

8

1

0

1

0

0

0

0

1

1