23624103

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

7

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

16

12

13

10

24

11

25

14

26

15

7

13

15

16

15

17

17

28

29

11

12

18

13

19

14

20

21

22

23

17

27

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

11

12

18

1

1

11

3

13

10

19

2

1

12

1

10

14

20

1

1

13

1

6

11

21

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

-1.3482

-3.3937

-1.2285

-2.3053

1.5985

0.7289

0.934

3.0836

4.5387

-2.7818

-1.3524

-2.5942

-0.6381

-2.4876

1.8002

2.1428

3.3029

-3.4041

-0.9817

-3.3741

-0.6737

-1.6308

-3.4012

-4.2925

-0.2805

-2.2473

2.3717

4.6667

5.3737

-0.5361

1.5545

2.3623

-3.0646

2.2986

0.219

-1.087

0.685

-1.0758

0.5883

0.9854

-0.6934

0.5927

-1.9373

1.1241

-1.4693

-0.5463

0.4851

0.4135

-0.8344

1.4014

-1.8872

-2.0803

1.2399

2.5565

-3.8451

-2.5087

-2.049

-0.5031

1.0213

0.3615

-1.0868

0.2743

0.6993

0.2599

-0.0873

0.1484

-0.4345

-0.4926

-0.7953

0.3076

0.4864

-0.5643

0.3834

-0.2997

-0.1814

-1.3861

-1.6546

1.0643

1.226

-1.2429

-1.1496

0.559

-1.1808

-0.3028

-0.5821

-0.6914

-0.3729

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

016879A700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

46.7439

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

66.043

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18411694409065065016

11132069 177 18412541020444501274

12138202 97 18115012001225842845

12500047 106 18337105674882563903

12932764 1 17967523554330794832

12969540 114 17969481746681854373

13024252 1 16008757879310427153

14115302 16 18337121076646129356

14965852 173 18412544327215774177

15219456 202 18411979191166444232

15375462 6 18194399124484577236

15775835 57 18261115106182513427

16945 1 18263911181526723489

200 152 17703782604880299455

20201158 50 18340205189618919358

21501502 16 18409730702756622344

221490 88 18268153226620966994

22802520 49 18410008866413690225

23388829 49 17762053646383182949

23402539 116 17385722483084212134

23559900 14 18270389602779681664

25 1 18122058711203314149

2748010 2 18266169720033144477

2871803 45 18264760133516429055

5493415 88 18342737442460287114

6333449 129 18335699421259755391

69090 78 18410569549035738413

74978 22 18341892987064535417

81228 2 18115583893702094441

8809292 202 18409731750855425090

93112 12 18412260640283433349

9709674 26 18341890852592688591

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

6.16

2.49

0.84

3.9

0.53

0.04

1.5

0.49

-1.31

0.1

-0.24

-0.16

0.59

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

632.195

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

168.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

9

16

20

13

18

23

17

8

15

6

21

22

12

19

2

3

4

7

14

10

11

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 0.28

11 0.28

12 0.28

13 0.58

14 0.28

15 0.84

16 0.39

17 0.5

2 -0.68

24 0.4

25 0.4

26 0.4

27 0.06

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.3

7 -0.51

8 -0.66

9 -0.85

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

13

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 7 acceptor

1 8 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

3

1

0

0

0

0

1

3