22600970

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

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

4

5

5

6

6

7

7

7

8

8

8

4

18

5

19

6

20

5

6

7

8

9

10

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

4

1

5

6

7

3

1

5

2

4

8

9

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

0.4938

-1.1012

2.0276

0.2344

-0.8367

1.5646

-0.227

-2.1555

-0.45

2.341

1.451

-1.0894

-0.49

0.5596

-2.6752

-2.0072

-2.8332

1.1687

-1.7448

2.8648

-1.368

1.4623

1.0214

-0.4715

0.5529

0.2074

-1.3296

-0.0749

1.1323

-0.5399

0.8404

-1.9494

-0.7186

-2.0307

-0.5549

-0.8078

0.7018

-2.0065

2.1157

1.4233

-0.9675

0.7357

-0.5772

0.1188

-0.33

0.4948

1.3028

-0.7775

-1.1771

0.6935

1.3813

1.0352

2.172

1.6064

0.058

-1.5755

-1.1498

-0.6804

0.4126

-0.289

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0158DD0A00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

18.6207

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.453

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

137420 1 13248637643250054347

16714656 1 17987789847137870413

20096714 4 18337107856726125472

21040471 1 17968086568750890920

23552333 60 18192692472269753425

24536 1 17626359265534713805

29004967 10 17988917920519866575

5084963 1 18262503823870460200

5943 1 11156873516582778610

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

147.03

2.25

1.43

1.11

0.16

0.26

0.02

-0.77

-0.4

-0.12

0.28

0.1

0.19

-0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

269.705

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

94.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

2

18

44

39

49

42

14

9

43

37

45

41

47

19

1

15

20

50

48

35

3

13

36

52

21

10

4

46

38

12

40

17

22

31

8

26

25

11

27

7

6

33

30

28

29

23

32

24

16

51

5

34

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 0.28

5 0.28

6 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

8

2

0

2

0

0

0

0

1

1