3487

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

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

1

2

3

3

3

4

4

4

4

5

5

5

6

6

6

7

7

8

8

8

11

11

11

12

12

13

13

14

14

15

15

16

9

10

9

10

23

5

6

7

9

8

17

18

11

19

20

12

13

10

21

22

24

25

26

14

27

15

28

16

29

16

30

31

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

2

1

2

1

1

1

1

4

5

6

7

9

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

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25

26

27

28

29

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31

1.3059

2.7577

2.0107

0.3585

1.0586

0.2611

-1.0617

1.3047

1.2685

2.1041

1.6275

-1.3908

-2.0052

-2.678

-3.2925

-3.6289

2.0442

0.4823

-0.195

-0.3796

1.867

0.3661

2.5672

2.3943

1.9939

1.547

-0.6898

-1.7682

-2.9408

-4.0327

-4.631

-1.0873

2.6326

0.7461

-0.7975

-0.3236

-2.3406

-0.2206

1.1772

-0.4253

1.5898

-2.9715

0.5452

-0.4691

1.0683

0.0537

0.8225

-0.7896

-0.5865

-2.7137

-2.6919

1.4641

1.7408

1.0149

-2.5868

-2.8892

-4.0469

0.7647

-1.0612

1.667

-0.1367

1.2299

-2.0291

0.2464

-0.8436

0.1922

1.4858

0.2263

0.0556

1.466

-0.9899

0.2569

0.3929

-1.0579

1.047

-1.1813

0.9234

-0.1908

1.6012

2.3804

-0.7005

1.044

2.3619

1.4677

-1.6506

-0.2833

1.4209

0.1937

-1.8554

1.9258

-2.0486

1.6951

-0.287

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000D9F00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

48.3015

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18409444791215890466

11031198 65 17632026341653572457

12326174 3 18130504132867194822

12423570 1 11798365378000649818

12725867 57 17980183202469509690

13132413 78 17909825436365339592

13134695 92 17904181660127998855

13464514 151 18266464196103155244

14181834 199 17630582562479421290

14648413 74 18188766120294045217

14817 1 13961643463389062926

15490181 7 18337397144116842518

15775835 57 18188202238127271937

16945 1 18339072701279730474

1813 80 17485093998771752318

18186145 218 18200326514408193312

18981168 100 18263648368542084465

19765921 60 18059289975927399129

19786989 88 18272090530235596885

21524375 3 18129090311285215960

21947302 44 18201168731698644460

22112679 90 17409114408123589490

23175994 123 17977666407389851571

23402539 116 17620188075882604166

23419403 2 16668587958207495794

23557571 272 17530689814389076025

25 1 17916601945417999096

2748010 2 18189352301746864471

305870 269 18336539503809178576

430814 3 18265884938068987144

549884 4 15841557409079483281

5845 1 13191431951732471714

6442390 28 18194981852968534491

7364860 26 18335698274145064043

81228 2 17401480945383975402

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

312.55

4.53

2.42

1.49

4.02

0.66

-0.2

-1.74

0.09

-2.59

0.25

-0.19

-0.03

0.63

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

665.235

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

171.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

3

9

4

5

7

8

6

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.57

10 0.57

12 -0.15

13 -0.15

14 -0.15

15 -0.15

16 -0.15

2 -0.57

23 0.37

27 0.15

28 0.15

29 0.15

3 -0.49

30 0.15

31 0.15

4 0.2

7 -0.14

8 0.06

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 11 hydrophobe

1 2 acceptor

1 3 donor

6 3 4 5 8 9 10 rings

6 7 12 13 14 15 16 rings

16

1

0

1

0

0

0

0

1

3