1050

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

5

6

6

7

8

9

9

10

11

11

11

12

7

20

9

21

12

8

10

6

9

10

7

12

8

11

13

14

15

16

17

18

19

1

1

1

1

2

2

1

1

1

2

2

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

21

1.7192

-3.0788

-0.6228

1.1182

-0.9917

-0.3346

1.0479

1.7219

-2.4704

-0.2264

3.2073

-1.0898

-2.7421

-2.9022

-0.6798

3.6932

3.5777

3.5092

-2.1281

2.6732

-2.5726

1.7115

-0.9346

2.8601

-1.8555

-0.6784

0.5297

0.5466

-0.6622

-0.7598

-1.8325

-0.701

1.776

-1.6202

0.1151

-2.8068

-0.1193

-1.7292

-0.3185

1.7243

1.5603

-1.6004

-0.3029

-0.8606

0.3345

0.1619

0.2503

0.0448

-0.1021

-0.0363

0.4136

0.3003

-0.1864

-0.0173

1.0363

0.9085

0.4555

0.6036

-0.1092

-1.1667

-0.3823

-0.3863

-1.3565

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000041A00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

34.8907

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18335708195598431574

12423570 1 10279450370069436016

16945 1 18409174302739331170

17775402 16 18336263565003296405

193761 8 17905609899904718554

21040471 1 17904486555592821458

21501502 16 18048598123248980946

2334 1 17977108186343129226

23552423 10 18334018271874984943

23559900 14 17622734112113204406

241688 4 18411704283162931513

2748010 2 18049733106921886322

5084963 1 18202285788252026562

63268167 104 18267587003728113523

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

224.37

3.61

2.44

0.68

0.5

1.4

-0.03

-1.2

-0.55

-0.47

0.19

-0.19

-0.07

-0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

470.401

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

125.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

4

1

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.53

10 0.16

11 0.14

12 0.42

15 0.15

19 0.06

2 -0.68

20 0.45

21 0.4

3 -0.57

4 -0.62

5 -0.14

6 0.09

7 0.08

8 0.17

9 0.42

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

6 4 5 6 7 8 10 rings

12

0

0

0

0

0

0

0

1

4