6991980

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

8

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

2

2

2

2

3

3

3

4

4

4

5

5

5

6

6

7

7

7

8

8

8

9

9

9

6

27

3

5

6

10

4

11

12

7

13

14

8

15

16

17

18

9

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

3

6

5

10

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

-3.314

-0.9599

0.3575

1.6039

-1.2453

-2.1105

2.9065

-1.3879

4.1496

-0.8848

0.3215

0.4601

1.5406

1.644

-2.1602

-0.4508

-2.2747

-1.8935

2.877

2.9871

-2.2181

-1.589

-0.4726

5.0485

4.2315

4.1223

-3.6564

-0.9219

-0.3257

-0.5722

-0.1051

1.1602

-0.9968

-0.3696

2.0627

0.0683

-0.8307

-0.0871

-1.648

0.9705

-0.6084

1.2379

1.5594

-0.5509

-2.0594

0.1521

-1.4408

1.7506

3.09

2.0794

-0.1439

-0.4625

1.1429

-0.0159

-0.3082

-0.3243

0.4406

-0.3183

-0.6379

0.4437

0.4418

0.58

-0.3173

-1.2977

1.4233

0.6344

-0.516

-1.292

-1.2374

-1.2786

1.4298

0.5962

1.4058

0.6622

1.2194

0.258

1.1782

0.2698

-1.271

-0.5236

-0.2278

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006AB06C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

5.3413

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.374

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 14273730767988835662

12932764 1 17274810342896636110

14325111 11 18335138653334512038

14390081 3 18341607075887735272

15310529 11 18131630045869981534

18342897 69 18410004451282541370

23380061 127 18411696569860492946

23402539 116 18411971477378852558

23552423 10 17970625190870990346

3248919 1 18266446629971465318

5084963 1 17821726139445157492

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

179.35

5.77

1.5

0.8

5.31

0.82

0.02

-0.9

-0.37

-1.41

0.22

-0.06

0.09

-0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

315.255

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

118.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

53

13

26

52

6

33

31

42

8

49

9

51

17

25

16

3

19

46

12

47

30

40

22

54

41

39

7

20

21

4

32

50

36

5

48

18

29

45

2

28

44

24

38

37

11

23

35

15

10

27

14

43

34

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

3

1 -0.68

27 0.4

6 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 1 donor

1 8 hydrophobe

1 9 hydrophobe

5 2 3 4 5 7 hydrophobe

9

1

1

0

0

0

0

0

1

1