439523

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

5

6

6

7

7

8

8

9

9

6

18

7

19

8

20

9

21

6

7

8

10

9

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

6

1

5

9

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

1.265

-0.7488

-2.669

2.9524

-0.7123

0.8303

-1.2169

-1.2464

1.5457

-1.1251

1.1547

-2.3115

-0.8887

-0.8915

-0.9475

1.3072

1.322

2.2339

-1.0959

-2.9373

3.1889

1.202

-2.4212

1.2508

0.0117

0.0086

0.0194

-1.2784

1.2396

-0.0325

0.0296

-0.8221

-1.3119

-1.346

2.1715

1.2341

0.8373

-0.9422

1.1592

-3.2033

1.2833

-0.7713

-1.1851

-0.3976

0.338

0.6127

-0.3746

-0.5125

0.3071

0.3748

0.8371

-1.3929

-1.1358

0.2973

1.3488

-0.0762

1.4271

1.4552

1.3998

-1.2565

0.0644

-0.5961

0.0868

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B4E300000003

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.4917

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.61

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

18185500 45 17972315384923817574

21040471 1 18341060626839904077

23552333 60 17534332637402188859

29004967 10 15792012234205683752

5084963 1 18056776329264289101

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

161.74

3.05

1.78

0.93

0.97

0.98

0.08

-0.87

-0.78

-1.08

0.2

0.33

-0.14

-0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

294.962

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

103

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

51

58

32

27

24

42

46

22

15

64

11

55

18

35

61

7

50

34

49

33

12

8

17

65

36

21

16

57

45

2

20

19

62

14

30

13

40

63

4

38

53

23

44

37

67

6

56

54

10

60

29

28

59

9

41

26

25

5

1

48

66

52

43

31

39

47

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

6 0.28

7 0.28

8 0.28

9 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

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

1

0

1

0

0

0

0

1

1