8271

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

29

30

31

32

8

8

8

7

7

6

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

8

8

11

11

11

13

13

14

14

15

15

15

16

16

17

17

18

9

10

12

9

12

15

10

12

24

7

8

9

10

11

19

20

13

14

21

22

23

16

25

17

26

27

28

29

18

30

18

31

32

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

1

1

1

2

1

1

1

1

6

7

8

9

10

3

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

29

30

31

32

-1.1657

-0.3734

-2.6674

-1.8309

-1.4224

-0.1025

0.1013

1.2694

-1.0904

-0.644

-1.2149

-2.0055

2.3139

1.4416

-2.5742

3.5516

2.6792

3.7342

0.774

0.5683

-1.7275

-1.9147

-1.0237

-1.6653

2.1985

0.6598

-3.5898

-2.1079

-2.6289

4.3727

2.8226

4.6979

0.1071

2.0993

-1.8437

-0.992

0.0682

0.7848

2.1346

0.083

-0.0361

1.078

2.8582

-0.9998

0.7304

-1.1871

-1.9834

0.0971

-1.8202

-1.1782

2.8016

1.9809

3.0566

2.3418

3.834

0.1611

1.7191

-1.7304

-1.6042

-2.1564

-2.9301

0.5959

-2.8129

-1.6714

2.3104

-1.7906

-1.6334

0.3719

-1.6964

0.2416

0.9738

0.1158

1.0875

-1.1594

1.1582

-1.0234

-0.5315

0.6514

1.1416

-0.6452

0.538

-0.1104

0.421

1.9559

0.2127

1.8192

1.6198

-2.6788

-0.9642

1.169

1.2926

2.1155

0.5964

-1.1516

0.955

-0.199

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000204F00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

54.3177

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.522

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11578080 2 17845353579143163193

12423570 1 14010220294925938489

12592029 89 16961808828458849661

13024252 1 16226626060576922809

13299463 15 18186512203082517206

14817 1 11008448212877068101

15906896 17 18126572210672338281

16945 1 17838891882196890841

18981168 100 11603413943898307302

19765921 60 13768465558284121733

200 152 18409163320840180230

20361792 2 17988915729785917502

20525323 117 18338520733852986874

21296965 67 18343585182857167235

21330990 113 15430899613363269737

21524375 3 17478331933377974664

21731516 1 18059572529046525726

22112679 90 17772778145034619417

22802520 49 17968084348163069853

23419403 2 18192134108866923465

23526113 38 17460014370433199703

23559900 14 16951107587377171904

23728640 28 17767679456424775658

2748010 2 17318737146290446190

298252 57 16885797429114569180

427121 178 15408126532729074459

53812653 217 18200601271976840872

5845 1 15553008165923492660

81228 2 18339916009323407896

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

342.86

4.59

2.53

1.73

4.14

0.93

-0.16

-2.73

-0.42

-1.38

0.4

-1.26

0.17

-0.59

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

735.733

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

186.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

5

12

4

11

10

6

3

1

13

7

8

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

22

1 -0.57

10 0.57

12 0.69

13 -0.15

14 -0.15

15 0.3

16 -0.15

17 -0.15

18 -0.15

2 -0.57

24 0.37

25 0.15

26 0.15

3 -0.57

30 0.15

31 0.15

32 0.15

4 -0.42

5 -0.49

6 0.27

8 -0.14

9 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 11 hydrophobe

1 2 acceptor

1 3 acceptor

1 5 donor

6 4 5 6 9 10 12 rings

6 8 13 14 16 17 18 rings

18

1

0

1

0

0

0

0

1

3