2932814

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

8

8

7

7

7

7

6

6

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

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5

5

5

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6

7

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9

9

9

12

12

12

13

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13

14

14

14

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15

15

10

11

7

9

10

8

10

14

7

11

19

8

11

20

8

16

17

12

13

18

15

21

22

23

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31

2

2

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

1

1

7

3

5

8

16

3

1

8

4

6

7

17

3

1

9

3

12

13

18

3

1

2

5

10

1

2

3

4

5

6

7

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11

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-1.688

3.0896

-0.8276

0.5146

1.1117

2.4531

0.4315

1.3432

-1.9826

-0.7788

2.3108

-2.4487

-3.105

0.9657

-1.3895

0.2823

1.7046

-1.7075

0.7657

3.2405

-3.3256

-2.7786

-3.957

-3.4705

-2.766

1.2931

0.1596

1.8033

-1.8121

-0.5344

-1.033

-1.7186

1.8693

-0.0418

-1.7617

1.4131

-0.3065

0.2432

-0.9273

0.8206

-1.2324

1.0861

1.3512

0.037

-2.997

2.1646

0.3296

-1.5025

1.6659

2.3618

-0.815

1.9928

0.5348

0.6934

-0.7911

-0.3818

-3.6755

-3.4643

-2.7785

2.5874

1.5457

2.9939

0.9434

0.5478

-0.4664

0.115

-0.6266

-0.0524

-1.1265

-0.7335

-0.6022

0.2824

0.0214

0.7629

-1.2814

0.7202

1.4958

-2.2072

-1.5912

-1.2446

-0.7279

0.3368

0.6089

1.4152

-1.4889

-0.6659

-2.2355

-0.0719

1.2911

1.3877

2.4131

1.7823

0.8772

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

002CC04E00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.501

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

36.064

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

108231 29 17981888858668626187

11086676 242 16968601593988526976

12202030 40 16446191892898482033

12423570 1 13681731721704095855

12491281 212 17916876720076838324

13764800 53 18268163108834293633

14251711 518 17694792817644957865

14787075 74 17981877859368086279

15279308 10 17913485740628654577

15775835 57 18056491542862817425

15852999 172 17968363620043324495

16945 1 18262518070145092894

17357990 137 17125376627850825233

20510252 161 18122348144717358208

21524375 3 18271235110358128740

22112679 90 17622160165924386798

228727 97 18131343120753865037

23236772 104 18202563977752939373

2334 1 18262805193267639358

23419403 2 16828086756795911079

23493267 7 15359122347055037486

23559900 14 18266481862358588646

2748010 2 18261683661226661230

305870 269 18337955567264151360

353137 74 18272080604756255293

4175511 71 17478340733728481862

63268167 104 18048315544291218717

6992083 37 17192624915189937819

7364860 26 18267296543395398838

7832392 63 17697321715784388729

81228 2 17830466329073223138

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

277.03

3.97

2.66

1.21

0.68

0.77

0.04

-1.5

-0.13

-1.23

1.2

0.65

-0.14

-0.49

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

570.212

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

161.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

9

17

5

4

1

6

18

3

12

7

10

14

11

8

13

20

15

21

19

16

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.57

10 0.69

11 0.69

14 0.3

19 0.37

2 -0.57

20 0.37

3 -0.66

4 -0.66

5 -0.73

6 -0.73

7 0.6

8 0.6

9 0.3

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 15 hydrophobe

1 2 acceptor

1 5 donor

1 6 donor

5 3 4 7 8 10 rings

5 5 6 7 8 11 rings

15

3

0

3

0

0

0

0

1

3