10197984

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

6

6

6

7

7

7

7

8

8

9

9

10

10

11

11

8

11

12

21

12

13

22

13

10

19

20

8

9

10

14

9

15

12

16

11

13

17

18

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

8

9

10

14

1

1

8

1

9

7

15

2

1

9

7

12

8

16

2

1

10

6

11

7

13

2

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

0.2805

-3.6632

-2.9861

3.4596

2.1486

1.2608

-0.1974

-0.6513

-1.475

1.1311

1.1819

-2.759

2.2696

-0.27

-1.0093

-1.4537

2.1706

0.8095

0.5396

1.1167

-4.5264

4.2166

-1.617

-0.2391

1.3008

0.132

1.6824

-0.0691

0.3961

-0.5081

-0.3922

-0.1224

-1.5676

0.3265

0.6778

1.469

-0.0617

-1.2392

-1.8988

-2.2926

-0.6384

0.8842

0.2265

0.6398

-1.1924

0.9385

-0.5999

0.2484

-0.7879

1.9115

0.0103

-1.0896

0.1614

0.4638

-0.0638

0.102

-0.1025

-0.1

-2.0078

0.8416

-0.3947

0.6698

2.3528

2.2431

0.9141

-0.1139

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

009B9BE000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

29.4331

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.859

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18411419501029702085

10353120 184 16343438257595254457

10857977 72 13912315806801595333

11031198 65 17775012271237132135

12423570 1 11581897875225733294

12932764 1 17275096207340362345

15219456 202 18337958874657773807

15775835 57 17561079202819869785

16945 1 18260828215320477934

18186145 218 17561086938177568656

19973954 147 18265055730461361165

20653085 51 18193288605203995620

20711985 327 14779270812634672263

21028194 46 18342176695403069361

21040471 1 17988067993509892158

23235685 24 18343297071976629560

276578 36 17989212542106731219

4369600 1 16200429152405023650

5084963 1 18059007397107163327

528862 383 18341610356942445862

528886 8 18413103978956091526

68250623 7 17825961591421846642

8030462 33 17346594119858058009

81228 2 17340382115089445719

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

233.21

4.73

1.34

1.15

2.18

0.19

0.28

-1.48

0.61

-0.4

-0.44

-0.11

0.06

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

495.507

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

130.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.43

10 0.43

11 0.28

12 0.72

13 0.66

14 0.1

15 0.1

16 0.1

19 0.36

2 -0.65

20 0.36

21 0.5

22 0.5

3 -0.57

4 -0.65

5 -0.57

6 -0.99

7 -0.19

8 0.05

9 -0.1

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

10

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 2 3 12 anion

3 4 5 13 anion

6 1 7 8 9 10 11 rings

13

4

4

0

0

0

0

0

1

1