152226

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

8

8

8

8

8

8

8

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

2

3

3

4

4

5

5

6

6

7

8

8

8

9

9

10

10

11

11

12

14

14

14

15

15

15

11

12

12

14

8

21

9

22

10

23

13

29

13

9

10

16

11

17

12

18

13

19

20

15

24

25

26

27

28

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

3

9

10

16

1

1

9

4

8

11

17

1

1

10

5

12

8

18

2

1

11

1

9

13

19

1

1

12

1

2

10

20

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

-0.3258

-2.4891

1.3328

2.9479

-1.4434

2.9736

1.1117

0.8162

1.6644

-0.6515

1.0095

-1.1626

1.6837

-3.035

-4.4324

0.9054

1.8228

-0.7852

1.0199

-1.2011

2.2667

2.8219

-1.0915

-3.0751

-2.4253

-4.8856

-4.412

-5.07

3.4099

-0.8125

0.0568

2.8929

0.7457

2.6497

-1.9877

-2.7408

1.819

0.5777

1.5835

-0.6666

0.2707

-1.9074

-1.1495

-1.3313

2.1326

0.4691

1.5878

-0.6834

0.3349

3.0104

0.8434

3.4791

-1.1055

-2.009

-2.2526

-1.3693

-0.4853

-2.8044

0.0521

0.1353

0.6777

-0.431

-0.2748

-0.3348

0.7575

-0.1098

0.1687

0.2484

-0.418

-0.3456

0.0712

-0.3751

0.1782

-1.1573

1.2487

1.3373

-1.5147

-1.4417

0.4326

-1.3903

0.0916

-1.4693

-0.076

-0.1985

1.2724

-0.0991

-0.0107

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000252A200000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.0713

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

61.032

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18266740370847129255

13140716 1 17979346783400518368

13380535 76 17693370449067445296

13380536 305 18122348140275009596

14251717 144 18338794649650722911

15442244 35 18341336587658959441

15757776 16 18340202002869321399

161256 15 18412260666211817573

16945 1 18341039813301878124

193761 8 18338795602663990149

20201158 50 18261955257989522531

20588541 1 18263365956803028022

20645477 70 18341043112596741879

20871998 184 17914044296593201135

20871998 22 18272095933067409943

21501502 16 18337677399348890077

2334 1 18339359660834680612

23552423 10 18190185589815995164

23557571 272 17913490138849375638

23559900 14 17693368946509880462

257057 1 18192981634842414947

2748010 2 18269262466043518564

3071541 250 18412833464446062486

3312278 4 18049443643363890990

33824 294 18193272121151311419

54173680 148 17907016175308234062

7364860 26 18342737467823993223

81228 2 17621024366165172275

8199 65 18336827601430689939

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

267.61

5.08

3.13

0.69

5.6

0.53

-0.01

-2.5

0.15

-1.62

-0.45

-0.05

-0.03

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

538.187

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

154.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

4

18

20

12

9

10

21

11

7

8

23

14

22

17

16

15

1

3

24

13

5

19

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.56

10 0.28

11 0.34

12 0.56

13 0.66

14 0.28

2 -0.56

21 0.4

22 0.4

23 0.4

29 0.5

3 -0.68

4 -0.68

5 -0.68

6 -0.65

7 -0.57

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 7 acceptor

3 6 7 13 anion

6 1 8 9 10 11 12 rings

15

5

4

1

0

0

0

0

1

1