1233

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

7

7

7

8

9

9

6

8

11

17

11

10

7

14

15

10

16

8

11

12

9

10

13

1

1

1

1

2

2

1

1

1

1

1

1

1

1

2

1

1

7

5

8

11

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

-0.5027

2.2225

2.6684

-3.5196

1.6306

-1.8811

1.1642

-0.2326

-1.2654

-2.3793

2.0949

1.2715

-1.3048

2.5914

1.0818

-2.3531

2.8193

-0.8421

1.7751

-0.1938

0.5981

-1.5397

-0.6035

-0.1767

-0.1392

0.4983

0.1952

0.4284

0.3903

1.1004

-1.5162

-1.9559

-1.0102

2.1617

0.8352

0.059

1.0926

-0.1307

-1.0762

1.0249

-0.8312

-0.329

-0.8754

0.0233

0.2076

-1.7636

-1.765

-1.4178

-1.8283

1.8222

0.7348

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000004D100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.1944

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.655

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17604159215384542577

12897270 3 12967129458015730840

12932764 1 17894351081382836527

15310529 11 17346313765799174893

19973954 147 18271534087068244001

20645464 45 18259985989381887953

21040471 1 17313391084701926439

21293036 1 14117507766679261129

23552423 10 14619974594663102261

29004967 10 18272095980306372423

3248919 1 18273496767058194803

369184 2 18040427823998835249

5084963 1 17346607334992301974

8030462 33 16486984985211266299

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

192.94

4.34

1.16

1.05

1.55

0.11

-0.02

0.93

-0.58

-0.7

0.13

-0.19

-0.23

0.43

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

399.252

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

110.8

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

19

13

10

3

9

18

4

15

7

14

20

12

5

8

11

17

6

16

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.11

10 0.62

11 0.66

13 0.15

14 0.36

15 0.36

16 0.37

17 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.99

6 -0.39

7 0.47

8 -0.06

9 -0.14

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

8

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 donor

3 2 3 11 anion

5 1 6 8 9 10 rings

11

1

0

1

0

0

0

0

1

2