54676871

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

34

35

36

37

38

39

40

41

42

43

44

17

17

8

8

8

8

8

8

7

7

6

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

1

1

1

1

1

2

3

3

4

4

5

5

6

6

7

8

9

9

9

10

10

10

11

11

11

11

12

12

13

13

14

14

15

15

16

16

17

17

17

19

20

20

20

22

23

23

24

24

24

19

19

13

21

14

36

16

37

18

38

21

22

12

22

31

23

43

44

12

14

15

25

13

26

19

20

16

27

18

21

17

28

18

29

30

32

33

34

35

23

24

39

40

41

42

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

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

11

12

15

14

25

2

1

12

9

13

11

26

2

1

13

3

12

19

20

1

1

14

4

16

11

27

2

1

16

5

14

17

28

1

1

23

10

24

22

39

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

23

24

25

26

27

28

29

30

31

32

33

34

35

36

37

38

39

40

41

42

43

44

3.5284

3.131

0.4068

-1.1148

-3.5434

-3.3442

-1.4703

2.2412

0.9894

3.42

-0.9535

0.5781

1.1001

-1.5303

-1.5944

-3.0565

-3.54

-2.7639

2.5956

0.9007

-0.9081

1.7956

2.0867

1.0456

-1.1946

0.988

-1.1551

-3.4569

-4.6007

-3.4993

0.6674

2.803

1.238

1.3687

-0.1651

-1.4696

-4.514

-2.7544

2.0766

0.0431

1.2465

1.0237

4.1168

3.6319

0.8956

3.353

2.3174

-1.6563

-2.4906

1.1868

2.9636

-2.1252

-0.64

-3.0551

0.2317

0.218

1.6555

-1.1833

0.9652

-1.1608

-0.6267

0.5552

1.6789

2.5186

2.161

-1.7512

-2.4644

-3.5469

0.8072

-0.1948

-1.905

-0.5581

-0.3602

-1.4249

-0.4063

1.1676

3.553

2.0912

2.6339

-1.0506

-2.4542

1.8739

-1.7441

-3.1102

-4.0766

-4.2831

-2.3157

-3.5478

1.4419

-0.07

-0.5803

2.3595

1.192

-1.9311

-1.6191

0.8701

-0.3973

-1.4434

0.8422

0.6973

0.5103

1.0768

-0.3115

1.0189

-0.3289

-0.8468

0.1549

1.7683

-0.8809

-0.2129

-1.5273

-1.7827

1.7461

1.6269

0.3424

1.8434

-0.2383

-1.082

-1.332

-0.7895

1.656

2.6602

1.9951

3.0323

1.1438

-2.2763

-2.3534

-1.8517

-2.7201

-0.9708

-1.3594

-2.3102

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

03424D8700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

59.0663

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.925

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10064457 181 17482564378776342411

10906281 52 18196086634605338216

11582403 64 16822415239718401837

12035759 4 15886586047979323261

12553582 1 17908711635181390210

12788726 201 17044017088259198614

13140716 1 18041550369916255745

13149001 5 18119243969915392053

13681431 1 18271526382102227592

15309172 13 18054793059253602656

16945 1 18259979358121753320

18915476 22 18342742952724005767

18981168 100 11314896599158085654

20600515 1 17614244833582533864

20905425 154 18261379053566280210

22182313 1 18260266361158697415

2260408 40 17760410890439624971

22802520 49 18336265648194284085

23114952 82 18410577257916751868

23419403 2 18192743131103145723

23557571 272 18186805781224248919

23558518 356 18192696870243119757

23559900 14 18116133525019966432

238 59 18268686429140039468

2748010 2 18260829306616678507

3060560 45 17979086198997029148

394222 165 11517157342640583757

484985 159 13681214685019570190

5262128 65 18125991664079506780

5845 1 9575839601785538267

81228 2 17551229562967890728

84936 31 18060703896362301174

9709674 26 18336535036885039109

9925002 15 14662706757615442599

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

452.47

5.66

4.39

1.87

1.46

2.77

0.15

-0.42

0.64

-3.4

-2.36

0.58

0.35

2.22

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

925.908

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

260.2

Conformer

RMSD

7

2011.09.13

0.8

Diverse Conformer

ID List

6

2012.02.08

1

7

8

4

9

5

10

6

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

28

1 -0.29

10 -0.99

11 0.14

12 0.3

13 0.28

14 0.28

15 -0.12

16 0.28

17 0.14

18 -0.06

19 0.58

2 -0.29

21 0.71

22 0.57

23 0.33

3 -0.43

31 0.37

36 0.4

37 0.4

38 0.45

4 -0.68

43 0.36

44 0.36

5 -0.68

6 -0.53

7 -0.57

8 -0.57

9 -0.73

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 10 cation

1 10 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 donor

1 7 acceptor

1 8 acceptor

1 9 donor

6 11 14 15 16 17 18 rings

6 3 11 12 13 15 21 rings

24

6

6

0

0

0

0

0

1

10