203

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

7

7

7

7

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

16

10

11

12

9

11

14

9

12

15

11

17

18

12

19

20

10

13

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

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

0.9664

-1.0368

-2.6114

2.5897

-1.1676

1.226

-3.3444

3.4232

0.0119

-0.0905

-2.3862

2.4197

0.0032

-1.1027

1.2089

0.8658

-4.2869

-3.1385

3.2623

4.3545

-2.0674

-2.1699

0.3858

0.3207

0.5744

0.5553

1.2904

1.2246

0.0038

-1.5038

0.7182

0.668

0.2053

0.8571

0.8417

-3.0392

1.4601

1.5583

1.5052

1.3707

0.7559

-0.2844

-1.2526

-1.3637

0.5609

0.5067

0.7267

0.5758

-0.0612

0.1224

-0.0902

-0.1965

-1.1383

1.5337

1.4803

0.8437

0.3916

1.6831

1.5373

0.2011

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000000CB00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.0128

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.87

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18263927648415629094

12138202 97 18201154476823352822

12716758 59 18342463685450188342

14325111 11 18412265034066827113

15775835 57 18410291402089223260

18186145 218 18272092668997707892

20653085 51 17632307777896443201

21028194 46 18186521003254319696

21040471 1 18409728469415761562

23559900 14 18343308085512622732

276578 36 18336835203575194344

528862 383 18116144480927942610

6333449 129 18270678808739521520

81228 2 17903360642685299003

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

203.55

4.81

1.83

0.96

0.25

1.35

0.23

-3.13

0.17

-0.13

-0.31

0.04

-0.1

-0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

396.787

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

120.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

20

22

25

27

19

24

26

17

18

14

21

6

7

15

4

11

8

13

23

9

16

10

12

5

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.65

10 0.66

11 0.69

12 0.69

14 0.37

15 0.37

16 0.5

17 0.37

18 0.37

19 0.37

2 -0.57

20 0.37

3 -0.57

4 -0.57

5 -0.73

6 -0.73

7 -0.8

8 -0.8

9 0.66

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

1 6 donor

1 7 donor

1 8 donor

3 1 2 10 anion

12

0

0

0

0

0

0

0

1

6