57223857

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

5

6

6

6

7

7

8

8

9

9

9

5

21

7

22

8

23

5

6

7

10

8

11

9

12

13

14

15

16

17

18

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

6

10

2

1

5

1

4

8

11

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

0.9779

-1.0184

3.1539

-0.609

0.8662

-1.1382

-1.5097

1.8456

-2.5682

-0.6377

1.1757

-1.0822

-0.4977

-1.5657

-2.5242

1.5992

1.8697

-2.6853

-2.8267

-3.2885

1.9114

-1.6249

3.7543

0.4295

2.3707

-0.274

-0.0372

0.2514

-1.3611

1.1458

-0.8353

-1.6899

-0.1128

1.2002

-1.3334

-2.1876

1.2416

1.0147

-1.2019

-1.6706

-1.6468

-2.7021

-1.0066

0.6172

3.0725

-0.983

-1.4605

0.4678

0.4587

0.3424

-0.0476

-0.2525

-0.0646

0.3967

0.1595

1.4382

0.4075

-1.3472

0.0759

-1.1542

0.3228

1.3979

-0.3099

1.2468

-0.1686

-0.2992

-1.658

0.1758

0.7457

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

03692AB100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

14.4178

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.524

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

14128692 85 17896315990108126598

18185500 45 18192998342260070991

20711978 78 15338021670856422574

20711985 344 18126316144785259391

20871998 184 18273213092805326527

21040471 1 18051705338513070965

21930827 45 17771372814555505289

23211744 25 16604657223629461951

23552333 60 17750235979032318143

23552423 10 18113900489322596682

23552449 1 18341889688545580216

23552449 11 17840028777626413899

29004967 10 18120373426160741715

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

167.61

3.43

1.92

0.85

1.45

0.91

-0.24

-1.62

0.47

-1.35

0.26

0.21

0.08

-0.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

302.088

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

108.2

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

26

56

45

55

32

30

34

6

49

50

43

42

12

23

24

22

40

36

48

5

18

51

31

52

21

11

13

3

28

14

37

29

7

33

20

47

25

39

27

59

17

16

53

10

9

38

2

15

58

8

44

4

41

35

46

54

19

57

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

2 -0.68

21 0.4

22 0.4

23 0.4

3 -0.68

5 0.28

7 0.28

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

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 9 hydrophobe

9

2

2

0

0

0

0

0

1

1