15927667

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

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

5

6

6

6

7

7

8

8

9

9

10

10

6

18

7

19

8

20

9

21

10

22

7

8

9

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

6

10

11

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

1.2665

-1.2648

0.6259

2.5027

-3.1544

0.6085

-0.9182

1.033

1.0828

-1.7819

-1.2069

2.1245

0.6099

0.6653

0.788

-1.592

-1.6371

1.0022

-0.7136

0.9222

2.7279

-3.2772

-0.0011

-1.2371

2.4488

-1.2704

-0.0336

0.0096

-0.032

1.306

-1.2316

0.0413

0.779

1.3563

1.3704

-1.248

-2.1503

-0.7965

0.9788

0.8037

-1.2849

3.232

-2.0734

-0.8674

1.4209

1.1064

0.1699

-0.7492

-0.4616

0.1452

0.4221

-0.5757

-0.6379

-0.8402

1.1018

-0.656

-1.5827

-1.6493

-0.1203

-1.5171

-1.3823

1.8987

1.9062

-0.3244

-1.2492

0.0237

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00F3097300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.7343

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.781

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

137420 1 15376456251072897216

14128692 85 17489298694196821783

21040471 1 17833828656968616164

23211744 41 17538569107222590016

241688 4 18125157126222229409

24536 1 18340210786008694603

29004967 10 18339938042748170602

4369600 1 18115866308691177666

5084963 1 18202001010635239263

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

2.99

1.7

1.09

1.74

0.93

-0.22

-0.78

0.75

-0.88

0.06

-0.07

-0.19

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

329.872

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

109.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

35

15

34

27

13

25

11

4

30

14

38

7

37

24

5

33

29

36

2

6

17

26

8

22

3

12

28

16

31

18

20

9

32

19

23

21

10

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

10 0.28

18 0.4

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

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

10

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 acceptor

1 5 donor

10

1

0

1

0

0

0

0

1

1