25674

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

5

5

6

6

7

7

9

9

9

10

10

10

7

9

8

23

8

6

16

17

6

7

11

12

8

13

14

15

10

18

19

20

21

22

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

4

5

8

13

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

1.8357

-0.8518

-2.7037

-2.7406

-0.6512

-1.4466

0.6963

-1.7507

3.2307

4.3819

-0.4869

-1.2506

-0.9263

0.544

1.1708

-3.2415

-2.5893

3.5592

2.9122

4.0953

4.7433

5.2204

-1.0602

-0.5224

1.7734

1.13

-1.1858

-1.3678

-0.5398

-0.7758

0.847

0.1591

0.4821

-2.3775

-1.4966

-0.4564

0.1784

-1.4606

-0.6828

-2.1283

-0.5684

1.0696

1.2272

-0.4128

0.8941

2.6683

0.4693

0.4039

-0.7341

0.7614

-0.4998

0.5196

-0.9235

-0.0188

-0.4556

0.4776

-0.0994

-1.4119

1.479

-1.4379

-1.6347

1.4933

1.119

-1.2046

-0.9728

1.2276

0.9958

-0.0937

0.0604

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000644A00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.0782

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.579

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 18060415841975851298

14390081 3 18343021051945975518

15775835 57 18114180796389884752

17846911 113 18342736286723902120

21293036 1 17346872356149748654

75552 356 18259988184189323462

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

6.01

1.48

0.92

6.03

0.26

-0.04

1.27

0.71

-0.96

-0.02

-0.05

-0.11

0.42

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

341.283

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

126.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

89

4

58

34

84

73

49

59

51

83

3

7

76

74

13

67

66

48

88

28

36

70

62

5

86

19

64

65

29

79

61

6

12

68

78

56

16

77

8

54

63

57

44

22

82

32

1

85

17

20

38

75

69

18

25

15

47

72

26

31

37

27

35

80

52

87

42

43

55

50

10

53

71

39

46

21

41

81

24

33

30

60

11

45

9

40

23

14

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.46

16 0.36

17 0.36

2 -0.65

23 0.5

3 -0.57

4 -0.99

6 0.33

7 0.23

8 0.66

9 0.23

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 8 anion

4 1 5 7 9 hydrophobe

10

1

1

0

0

0

0

0

1

1