6451933

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

7

7

8

8

8

9

9

5

18

6

19

7

20

9

21

6

7

8

9

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

6

7

8

3

1

6

2

5

9

10

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

1.5584

-1.1974

1.5572

-2.8349

0.7959

-0.6291

1.5307

0.7973

-1.578

-0.5793

1.0577

2.5723

0.2872

1.8259

0.3318

-1.1999

-1.766

1.0848

-1.4517

1.9733

-3.4169

1.0095

1.319

-1.8343

-0.7736

0.3614

0.0907

-0.9377

1.2973

-0.5323

-0.5438

-1.4483

-0.7312

0.8598

1.53

2.261

-1.4867

0.1432

1.8203

1.8472

-1.3661

-1.1685

-0.8741

-0.8491

-0.5748

0.0081

0.1505

-0.3914

0.5303

1.3651

0.6354

-1.2836

1.3741

0.8007

2.2284

1.6668

1.1333

1.0105

1.475

-1.1277

-0.0741

-1.3187

0.6795

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006272DD00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.4978

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.62

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 17988085607824744763

137420 1 14672787234727108288

14128692 85 18337123262926907662

20711978 78 18201427091087430783

21040471 1 17907295812096639586

21922407 69 17201900712856144091

23552423 10 17967816015981612963

23552449 11 18060135470489075355

24536 1 17968919951304397717

29004967 10 18058719213512914242

5943 1 17691445964537564944

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

161.74

2.7

1.56

1.07

1.73

0.21

0.11

0.83

0.01

-0.63

-0.04

-0.19

-0.34

0.31

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

299.901

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

102.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

42

13

75

32

12

50

51

8

71

14

22

65

56

58

9

70

6

73

27

15

29

63

34

38

2

62

20

74

54

33

19

11

10

18

5

49

52

28

17

60

39

67

4

72

35

21

3

25

64

24

66

7

23

43

46

69

45

68

16

36

57

61

55

48

41

47

53

31

59

37

44

40

30

26

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

3 -0.68

4 -0.68

5 0.28

6 0.28

7 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

9

2

0

2

0

0

0

0

1

1