6526

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

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

4

10

10

10

24

25

5

6

7

8

11

12

9

13

14

15

16

17

18

19

20

21

22

23

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

-0.678

-1.411

-2.8508

0.657

0.6226

1.1012

1.545

0.0888

2.5452

-1.6199

0.0922

1.6528

0.966

0.4937

1.6355

2.5495

1.1028

-0.9421

0.0994

0.7037

2.7213

2.7702

3.2554

-2.9733

-3.6756

0.0467

-0.781

-0.4566

0.1251

1.0815

-1.3117

0.6773

2.4775

-1.4311

-0.4276

0.6818

1.21

-1.9525

-1.7782

-0.0473

0.9312

1.5729

2.4497

3.074

3.0042

-0.8421

-2.4762

-1.1154

-0.1528

-0.7821

-0.8438

1.1754

-0.5877

-0.3233

0.8874

0.02

-1.4461

0.6027

0.4956

0.0197

1.754

1.2464

-0.862

0.7979

-2.2639

-1.0943

-1.8966

0.2382

1.5213

-0.1327

1.4

0.7344

-0.2736

-1.5477

-0.095

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000197E00000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

24.2711

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17182494001844844224

12423570 1 11614742280506965164

12932764 1 18268996556534827271

13024252 1 13698715710467510466

137420 1 8915920969347420830

14128692 85 18187368705508470166

16945 1 17821454559951946438

20653091 64 17987523782572474019

20711985 344 17841460070903309412

21040471 1 17830172772194850668

23552449 11 18130780213486184007

24536 1 17386839689745288439

29004967 10 18411978053073950834

5084963 1 17967801748321743543

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

189.08

2.91

1.92

1.17

0.68

1.27

0.17

-1.7

0.16

-0.36

-0.53

-0.18

0.18

-0.33

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

356.533

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

117.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

11

6

7

16

10

14

15

8

12

5

13

4

2

9

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

7

1 -0.43

10 0.78

2 -0.57

24 0.37

25 0.37

3 -0.8

4 0.28

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

4

1 2 acceptor

1 3 donor

1 8 hydrophobe

1 9 hydrophobe

10

0

0

0

0

0

0

0

1

2