11519

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

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

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

2

4

5

9

3

10

11

6

12

13

7

14

15

16

17

18

8

19

20

21

22

23

24

25

26

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

4

5

9

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

26

1.1166

-0.1957

-1.4596

2.3039

1.2827

-2.7216

3.6542

-3.9805

1.0836

-0.1947

-0.2331

-1.4881

-1.4499

2.1455

2.3393

2.1969

1.3236

0.459

-2.7083

-2.7477

3.9555

4.4261

3.6357

-4

-4.0424

-4.8696

0.1305

-0.5092

0.2049

-0.7634

1.5627

-0.5204

-0.2655

0.1603

0.1663

-0.5331

-1.5533

1.233

0.2565

-1.7739

-0.8561

2.0243

1.5855

2.2054

-1.5586

-0.5489

0.657

-1.0149

-0.0854

0.1748

1.1927

-0.3744

0.229

-0.2757

0.214

-0.1877

-0.2882

-0.2569

0.3087

0.2568

1.3258

-1.373

0.0609

-0.1619

1.3093

0.2092

-1.2802

0.0967

-1.3823

0.0352

0.0948

-1.3525

-0.1958

0.1042

1.388

1.3513

-0.102

-0.0917

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002CFF00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

1.1946

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.335

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18272370862777374094

11062470 55 15841550769028141587

12932764 1 17023170661313074619

14325111 11 18339924917428171935

18342897 14 18335703827537719273

29004967 10 18335422348735390378

3248919 1 17131847490150934087

5460574 1 8935000373474855534

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

164.64

6.49

1.08

0.68

2.73

0.39

0

-0.72

-0.69

-0.48

0.11

-0.01

0

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

285.316

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

111.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

43

40

6

41

19

21

39

24

14

28

31

30

44

9

13

5

17

20

25

3

15

26

12

38

18

36

16

2

27

33

4

32

11

10

42

22

29

7

35

8

23

37

34

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

0

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

4

1 5 hydrophobe

1 7 hydrophobe

1 8 hydrophobe

5 1 2 3 4 6 hydrophobe

8

1

0

1

0

0

0

0

1

1