1014

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

15

8

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

1

1

1

1

2

3

4

6

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

2

3

4

5

11

25

26

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

1

1

1

2

1

1

1

1

1

1

1

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

21

22

23

24

25

26

2.5899

1.1501

2.5126

2.4801

3.7745

-2.4974

-1.2489

-2.4772

-3.7333

-2.5303

-0.0202

-1.2837

-1.2674

-2.2543

-3.4696

-1.7468

-3.7274

-4.6226

-3.694

-2.3727

-1.7723

-3.5164

0.025

0.0304

3.3085

3.2739

-0.0608

-0.7888

1.1099

0.7462

-0.9755

-0.0086

-0.8669

0.6945

-0.8917

1.0296

0.0122

-1.372

-1.6373

-0.0413

1.125

1.5073

-1.391

-0.2624

-1.6271

0.5245

1.7968

1.5053

0.5211

0.7542

1.6579

1.2074

0.0096

0.116

1.1225

-1.3874

0.1218

-0.0002

0.1435

-1.3499

0.0933

1.1121

0.0187

1.1162

-0.6368

-2.1281

-1.5198

-1.3441

1.0667

-0.0066

-0.7157

2.0696

0.937

1.1

-0.9452

0.8178

1.291

-1.7328

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000003F600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

-3.2345

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.407

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 9943807781027883571

12162725 195 17775565342570665440

12932764 1 18114176423749154738

14325111 11 18343864419981934291

14390081 3 18202562886556705913

15310529 11 17131836443463484775

18186145 218 18342176656874905794

190213 19 18407759239679448323

20279233 1 10015582826231115364

21028194 46 18408884035821997803

23402539 116 17489295374287088085

3248919 1 18413392020574021862

5084963 1 18260548926392391571

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

201.77

6.75

1.14

1.13

1.62

0.03

-0.2

-0.58

0.07

-0.11

0.13

-0.16

0.46

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

355.894

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

135.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 1.51

10 0.5

11 0.28

2 -0.55

25 0.5

26 0.5

3 -0.77

4 -0.77

5 -0.7

6 -1.01

7 0.5

8 0.5

9 0.5

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

4 1 3 4 5 anion

11

0

0

0

0

0

0

0

1

1