57311396

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

9

9

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

4

5

5

6

6

7

7

7

8

8

8

9

9

9

5

6

4

8

5

6

10

7

11

12

13

14

15

16

9

17

18

19

20

21

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

3

5

6

10

3

1

5

1

4

7

11

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

1.8672

0.5394

-0.7838

0.252

1.5425

0.3203

1.4457

-2.0638

-3.1196

0.029

2.3623

-0.5962

1.1506

0.7188

1.1629

2.4112

-2.1312

-2.2618

-3.0688

-2.9571

-4.1216

0.0885

-2.0395

0.2978

-0.1085

0.5668

-1.628

2.0788

0.1506

0.5935

0.244

0.2937

-2.1096

-1.9888

2.3859

2.5186

2.4965

0.7723

-0.8894

-0.0093

1.635

0.5014

0.9733

0.5662

0.175

-0.7228

-0.262

-0.7146

-0.1702

-0.4177

0.5727

-1.7383

-0.9353

-1.0604

-1.3291

0.5884

-1.1311

0.1332

-1.3178

-0.6906

1.4855

0.8697

0.1444

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

036A80A400000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.0741

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

14390081 3 17346598565123050105

20653091 64 18125455115442943827

21040471 1 18199186367952275308

23235685 24 18342461473262631532

23552449 11 18192430775527860931

29004967 10 18189336775402821833

5084963 1 18202565111265466517

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

164.8

3.27

1.88

0.88

2.92

0.39

0.03

-1.55

0.58

-0.91

0

-0.09

0.12

-0.2

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

301.75

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

105.6

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

2

60

88

70

49

83

21

90

89

48

84

50

56

30

41

8

34

86

39

37

72

20

79

82

55

47

61

85

66

4

5

52

65

75

54

38

9

22

32

46

62

12

87

25

64

57

53

1

73

3

35

29

69

24

77

28

67

74

44

27

33

14

26

71

31

63

45

7

36

40

13

19

81

10

51

80

17

68

18

6

43

15

16

78

76

42

11

23

58

59

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

7

1 -0.34

2 -0.34

3 -0.56

4 0.28

5 0.34

6 0.34

8 0.28

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

1

1 3 acceptor

9

2

0

2

0

0

0

0

1

1