9815360

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

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

21

11

12

22

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

8

10

11

1

1

9

5

12

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

-1.6935

-1.4926

2.7796

2.3561

0.5844

-2.4073

-1.2011

0.0361

1.1816

-0.8276

-1.4745

2.1588

-0.055

0.2

1.7129

-0.9191

-1.4161

1.0538

-2.5375

-2.3061

-1.8706

3.4187

-1.782

-1.1641

-0.5511

-0.7672

1.1291

0.9103

0.4953

0.5182

0.8899

1.4419

-0.895

-0.2252

1.3103

-0.423

1.7829

2.4917

1.3073

1.8927

0.3406

1.8691

-2.6841

-1.2855

-0.7568

1.4351

-1.2109

1.0253

1.0901

-0.9708

-0.2715

-1.1678

-0.2243

0.8598

0.2435

-0.0518

-1.9234

-1.7035

-0.5724

0.5519

1.7729

1.5736

-1.8066

-1.3021

-0.4146

-1.0905

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0095C54000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.2026

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.929

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 11967828436676065905

12897270 3 17241335809888270694

13024252 1 14490774337362568772

14128692 85 18263658418575010068

15310529 11 17023196989125027932

16945 1 18341041905024836749

20711983 138 18129104424806278430

21922407 69 14261349193191347982

23552423 10 18042125525570457556

29004967 10 17846774139596880736

369184 2 14404894769729913621

528886 8 17240478087486189056

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

3.28

1.5

1.3

1.51

0.18

-0.08

0.89

0.47

-0.64

-0.17

-0.02

0.04

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.243

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

4

5

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.65

10 0.27

11 0.66

12 0.66

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

22 0.5

3 -0.65

4 -0.57

5 -0.9

6 -0.99

7 0.33

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1