29435

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

8

7

12

2

1

7

5

6

11

13

1

1

8

2

6

9

14

1

1

9

3

10

8

15

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

-1.1324

1.603

3.1059

-3.273

-0.2684

-0.4372

-1.0583

1.0322

1.8145

1.1051

-2.4914

-0.5207

-1.1004

1.123

1.9643

1.6564

1.1215

-0.2576

-2.9322

-2.5364

-2.0228

1.0771

3.5924

-3.2775

-1.8118

-1.9701

0.363

-0.2832

1.7534

-0.7237

0.6128

-0.8254

0.4196

1.6927

0.7727

-0.8545

0.6302

-0.9943

0.4234

2.5682

1.7755

1.7467

1.7235

0.7237

-1.8476

-2.7436

1.1588

-0.1967

-0.3673

0.4612

-0.3626

-0.2123

0.2796

0.2432

-0.2034

-0.1762

0.2402

-0.2137

0.3113

1.3301

-1.3014

-1.2565

1.327

0.1494

-1.3082

1.2999

-0.0076

1.4045

0.0205

0.1946

-0.0873

-1.1809

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000072FB00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.226

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.851

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 16602123364950321348

14325111 11 18411139108574861905

16945 1 18409726278898167921

18185500 45 18410853274121689920

19021347 11 18408040710382323194

193761 8 17545885287816889832

20201158 50 18334013895535412515

21040471 1 18411981368656762968

23235685 24 18410289224693843444

23402655 69 18267850698189643933

23552423 10 18191865836635147645

241688 4 17904484008719523680

2748010 2 18121496847723702980

29004967 10 18259992543502235193

5084963 1 17914327983446290547

528862 383 18261106335827575122

528886 8 18411133679704350016

53812654 25 18271225162870973218

63268167 104 18410291376577824025

66348 1 18411702066906967905

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.74

1.9

0.65

1.03

0.28

0.01

-0.12

-0.18

-0.36

0.05

-0.01

0.01

-0.27

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

390.042

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

4

0

0

0

0

0

1

1