5280500

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

6

6

7

8

8

10

10

7

9

16

9

11

17

11

7

9

12

13

8

10

14

11

15

2

1

1

2

1

1

2

1

1

1

1

1

2

1

1

1

8

7

14

10

11

15

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

-0.4278

-3.1677

-2.2653

3.266

1.0971

-1.2986

-0.2427

1.0812

-2.265

2.1293

2.0934

-0.7915

-1.8745

1.1582

3.063

-3.7995

3.2257

-1.413

0.9406

0.7095

1.3438

1.1567

-0.5042

-1.1568

-1.5112

0.4273

-0.6788

0.6861

0.0737

-1.3119

-2.5062

-1.004

1.5487

2.2469

-1.2691

0.9803

-1.0875

0.0991

-0.5602

0.7949

-0.0796

0.5157

0.1019

0.5354

-0.0307

1.5756

1.2595

0.941

0.9838

0.5407

-0.2818

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005092F400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.5941

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.977

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 15936701380288745155

12897270 3 13110962019873626289

12932764 1 17822577097052585067

15775835 57 18342177786372430233

16945 1 18192143806955721394

20653085 51 18200325432165806754

23235685 24 18341898484638550473

5084963 1 18339630175176359659

63268167 104 18409439276467203072

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

4.37

1.57

0.99

0.46

0.15

-0.14

-2.28

0.8

-0.62

-0.1

0.48

0.11

-0.22

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

386.914

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

116.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

49

55

28

37

45

53

58

57

50

59

21

42

22

17

44

24

7

62

20

51

4

60

46

23

61

3

25

56

63

29

54

12

40

35

26

43

13

38

10

15

33

39

18

36

11

9

2

34

41

47

48

14

6

52

31

32

5

19

16

27

30

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.57

10 -0.14

11 0.71

14 0.15

15 0.15

16 0.5

17 0.5

2 -0.65

3 -0.57

4 -0.65

5 -0.57

6 0.12

7 0.49

8 -0.14

9 0.66

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

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 anion

3 2 3 9 anion

3 4 5 11 anion

11

0

0

0

1

1

0

0

1

3