371717

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

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

9

9

9

10

10

10

3

22

8

4

8

5

6

7

11

12

13

14

15

16

17

18

19

9

10

20

21

23

24

25

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

-0.2929

1.0736

-0.1945

-1.4946

-1.6204

-2.5872

-1.6322

0.9924

2.2336

3.5223

-1.4261

-2.6318

-0.9311

-2.5429

-2.5441

-3.5806

-0.9431

-2.6443

-1.4467

2.2126

2.1981

-0.2052

4.3884

3.576

3.5949

-1.8797

1.4234

-0.4849

0.1607

1.0334

-0.9135

1.0364

0.1943

-0.687

0.1169

0.4491

1.4481

1.8829

-1.5554

-1.5493

-0.4478

1.886

1.4515

0.4544

-1.3209

-1.336

-2.0649

-0.552

0.7513

0.7655

0.0043

0.0095

0.0041

-0.0028

-1.257

-0.0067

1.248

0.0098

0.0055

-0.0146

-2.1642

-1.3414

-1.2615

0.8815

-0.8993

-0.0051

1.2571

1.3217

2.1584

0.899

-0.8766

-0.9465

-0.0184

-0.9056

0.8646

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0005AC0500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

24.1676

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16190006607113233597

12932764 1 18041001709244856344

13024252 1 15140960660260294473

14325111 11 18410856538481509666

15310529 11 17313101938866009440

15775835 57 18259704471423855790

16945 1 18410290354169937539

19837323 101 15266236726006612225

23235685 24 18272088270850586737

23552423 10 18044935916130433326

29004967 10 18410295783293228528

3248919 1 18059570248708814462

369184 2 18342455919911791000

5084963 1 18334575767256896065

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

189.08

4.24

1.42

0.93

3.19

0.25

0

0.11

0.02

-0.4

0

-0.56

-0.34

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

355.621

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

6

7

4

2

3

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

7

1 -0.44

2 -0.57

22 0.4

3 -0.32

4 0.3

8 0.57

9 0.06

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

3

1 10 hydrophobe

1 2 acceptor

4 4 5 6 7 hydrophobe

10

0

0

0

0

0

0

0

1

1