439924

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

32

33

8

8

8

8

8

7

7

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

6

1

1

1

2

2

3

3

4

4

5

6

6

6

7

7

7

8

8

8

9

9

10

11

11

12

12

13

13

14

14

15

15

16

16

17

10

11

8

25

9

26

12

30

18

10

13

14

18

32

33

9

10

19

11

20

21

12

22

23

24

15

27

16

28

17

18

17

29

31

1

1

1

1

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

1

8

2

10

9

19

2

1

9

3

8

11

20

1

1

10

1

6

8

21

1

1

11

1

9

12

22

1

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

30

31

32

33

1.5002

2.1035

4.0488

1.7158

-4.522

-0.2973

-2.6685

1.8535

3.1206

1.1682

2.6274

2.1624

-1.075

-0.8168

-2.4475

-2.1826

-3.003

-3.2877

1.2547

3.6136

1.5256

3.3754

1.3329

2.9824

2.6762

4.8282

-0.5516

-0.1274

-2.6029

0.9905

-4.0725

-1.6753

-3.2332

0.5224

-2.1995

-0.8731

3.2575

1.0003

-0.9602

2.3506

-0.8615

-0.0687

-0.7714

1.0547

2.2805

0.1059

-2.1941

-0.0415

-2.4011

-1.3103

1.1093

-0.3834

0.2647

-1.5273

1.347

2.0558

2.7096

-2.6007

-0.3213

1.0417

-3.0036

-3.3954

2.8645

-1.4732

2.5263

3.1721

1.073

-1.194

0.162

0.4905

-0.4121

0.3899

-0.421

-0.8165

-0.5659

0.5351

0.3402

-0.4334

0.1274

0.5238

-0.0143

0.3926

0.1207

-0.2981

-1.5998

-1.4835

1.2453

1.086

-1.1105

-1.0168

-0.5183

0.3462

0.0253

0.7312

0.4991

1.0054

0.0176

-0.3367

-0.6127

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B67400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

56.0321

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.84

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10498660 4 18261105262766265741

10608611 8 18338517555065504241

10922523 26 18343023297913411878

10967382 1 18265332815638240107

11615756 256 18337116773141795389

116883 192 17982176626110009902

11715629 250 18124878120862334768

13134695 92 17418087677294726944

13764800 53 18113345210729223651

14250199 8 18342174475285006405

14648413 74 18339082691431566392

15219456 202 18341897441019571682

15375462 6 18050007993371123294

15442244 35 18334853926893355258

15775835 57 17895193268550676187

16945 1 18270417026356876002

17041 50 18341341024054084710

17134986 127 18262792944247530599

18186145 218 18271254824105010523

18219364 16 18262244305104508313

20233049 118 18188491268325697084

20304884 271 18337389447756584937

20361792 2 14979964682858471243

20510252 161 18265055906718375547

20645477 56 18407763625226062447

21501502 16 18338238296297205990

21524375 3 18114742616909442523

21618674 68 18123471841401098895

22802520 49 18340212972057416323

23114952 82 18127716974186159086

23402539 116 18341038619675542230

23557571 272 18264215888050220511

23558518 356 18115870883111078819

23559900 14 18341613673416775594

25 1 18266459806709641823

2748010 2 18123191465619296979

3060560 45 18266449906878544703

3524813 1 18187640246199659573

5939293 188 18410285930696897360

6049 1 18266479735141727939

6333272 397 18335136480112676377

7097593 13 17896855760439459386

7364860 26 18268996560592274664

74978 22 18408321098726987898

7832392 63 18408037411894912584

81228 2 17897454006645310131

93112 12 18410857667804688023

9709674 26 18412548738337747623

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

331.12

6.63

2.96

0.86

1.71

1.15

0.05

1.54

0.79

0.12

0.03

-0.34

-0.13

0.91

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

700.793

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

185.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

31

21

10

24

4

25

33

16

6

17

35

27

8

19

5

29

18

26

7

36

14

12

2

20

22

28

3

30

34

15

11

23

32

13

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

27

1 -0.56

10 0.77

11 0.28

12 0.28

13 0.21

14 0.21

15 0.09

16 -0.15

17 -0.15

18 0.54

2 -0.68

25 0.4

26 0.4

27 0.15

28 0.15

29 0.15

3 -0.68

30 0.4

31 0.15

32 0.37

33 0.37

4 -0.68

5 -0.57

6 -0.21

7 -0.8

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

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 donor

5 1 8 9 10 11 rings

6 6 13 14 15 16 17 rings

18

4

4

0

0

0

0

0

1

2