159496

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

27

28

8

8

8

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

2

3

3

4

4

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

12

12

13

13

9

24

10

25

11

26

12

27

13

28

7

8

19

9

12

14

10

13

15

11

16

11

17

18

20

21

22

23

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

9

12

14

1

1

8

6

10

13

15

1

1

9

1

11

7

16

2

1

10

2

8

11

17

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

27

28

1.8485

-2.5903

-0.2693

2.9027

-1.837

0.1478

1.0526

-1.2303

1.0708

-1.2642

-0.3375

2.4548

-1.9486

0.7479

-1.7672

1.5503

-0.9721

-0.7346

0.1506

3.1618

2.4594

-1.5237

-3.0125

1.8243

-3.1614

-1.1763

2.2736

-2.3035

-1.4404

-1.2646

-2.8611

0.8619

2.6752

1.2547

0.6511

0.7568

-0.881

-0.7733

-1.4782

1.2321

1.2668

0.9313

1.1876

-1.1938

-1.0477

-1.4423

2.2685

0.8401

2.3248

0.8582

1.0105

-2.4075

-0.8183

-3.2117

1.226

2.9832

1.2773

-0.5243

-0.0798

-1.1559

0.7301

-0.6435

0.3407

-0.5578

0.2174

-0.7129

0.2768

0.1331

0.6986

1.3568

-1.4136

-0.7189

-1.7353

1.2981

-0.5325

0.8709

0.2126

1.6202

0.6676

1.1774

-1.1726

-0.057

-1.802

1.5256

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00026F0800000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

21.9162

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

65.992

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18272380780041548348

14617773 55 18271229565449633519

14761567 1 17974826660812751734

15775835 57 18408890607227637620

16945 1 18267870673285334830

19837323 101 18341065093626977876

20588541 1 16028736395906843082

21040471 1 18410288116692364952

22802520 49 18127711511114326366

23402539 116 18057310897994405164

23419403 2 14807021420799050275

23552423 10 18187352199796112146

23559900 14 18050002488088752356

23595355 12 17767128600972327989

241688 4 18117820149485790433

2748010 2 18335690616181257278

353137 74 18263639730950927844

430814 3 18265910076423087884

4369600 1 17909249622663067647

5084963 1 18042666369406373010

528862 383 18044103353826223880

53812653 8 18409730702719601657

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

233.21

3.31

2.6

0.97

1.1

0.42

-0.01

-1.03

0.31

-0.95

-0.47

0.2

-0.06

-0.84

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

461.698

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

138.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

6

4

14

1

11

10

7

8

9

5

13

3

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.68

10 0.28

11 0.28

12 0.28

13 0.28

19 0.36

2 -0.68

24 0.4

25 0.4

26 0.4

27 0.4

28 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.9

7 0.27

8 0.27

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

13

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 cation

1 6 donor

6 6 7 8 9 10 11 rings

13

4

4

0

0

0

0

0

1

1