644401

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

7

7

7

7

7

7

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

2

2

2

3

3

4

4

5

5

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

12

12

12

15

7

13

19

8

14

20

13

14

14

15

13

15

16

9

10

17

11

12

18

21

22

23

24

25

26

27

28

29

30

31

32

16

1

1

1

1

1

1

2

1

2

1

1

2

3

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

0.4769

0.3741

0.4571

-1.6466

-1.5941

-4.8135

1.9184

1.7998

2.3883

2.4684

2.2326

2.3542

-0.2424

-0.3047

-2.2232

-3.6454

2.3201

2.2304

-0.0582

-0.2014

3.4816

2.036

2.0042

2.1892

3.5621

2.0875

3.3243

1.855

1.8475

2.1059

3.4456

1.9502

-2.327

2.3589

0.0166

1.1699

-1.2278

-0.099

-2.3896

2.4613

-3.7211

-2.1658

3.805

2.2549

-1.1425

1.1217

-0.0422

-0.0734

-1.6097

1.6958

-3.1877

3.1929

-3.7664

-4.5618

-3.8656

-1.1832

-2.2246

-2.9194

3.8817

4.6363

3.9372

1.265

2.3474

2.9975

-0.0765

0.0771

-0.0007

0.0398

-0.0388

0.002

-0.0819

0.0806

-0.6531

1.3212

0.6527

-1.3236

-0.0376

0.0366

0.0008

0.0015

-0.742

0.7394

-0.0555

0.0539

-0.695

-0.045

-1.669

1.715

1.324

2.0198

0.6919

0.0468

1.67

-1.7194

-1.3276

-2.0212

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009D53100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

34.5788

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.637

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10989021 7 18338517413616517447

12500047 106 17762903560276984948

12532896 13 17908705377324213389

12592029 89 18264775535342395289

12644460 14 18336840748831550467

13140716 1 18192989537618968266

13955234 65 18411423934069078211

14022349 108 18409442609388263920

15042514 8 16895957436351737450

19591789 44 17978238479774701235

20645476 183 17538575700271956100

20645477 70 18335411384095580679

20671657 1 18413392059603046455

212916 134 17840289339991123353

21426921 1 17403180296692959662

21665056 4 17832987522215242804

23419403 2 17751891706204905836

23557571 272 17620752782667242118

2748010 2 17979334392182557186

3071541 12 18411704274958196337

3071541 158 18189611640535880949

3071541 250 18338806589358846207

3071541 37 18335423516945493397

3091708 16 9327234654062268115

43471831 8 18120370123330813067

458136 41 18192450742904751033

621550 5 17414434983619372154

7364860 26 18411419518188420228

81228 2 17473262076487053267

81539 233 18188205532699211349

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

299.39

5.36

4.91

0.88

7.28

0.65

0

-0.71

-0.02

-7.1

0.01

-0.72

0.02

-0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

598.444

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

166.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

32

11

24

27

20

23

39

5

34

8

41

35

29

42

6

44

36

37

30

4

13

16

31

12

26

25

43

14

18

15

7

40

17

22

38

19

10

28

9

45

33

21

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.87

13 0.72

14 0.72

15 0.69

16 0.48

19 0.4

2 -0.87

20 0.4

3 -0.62

4 -0.62

5 -0.62

6 -0.56

7 0.37

8 0.37

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 donor

1 2 donor

1 6 acceptor

3 7 9 10 hydrophobe

3 8 11 12 hydrophobe

4 1 3 5 13 cation

4 2 3 4 14 cation

6 3 4 5 13 14 15 rings

16

0

0

0

0

0

0

0

1

5