3331970

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

3

1

9

5

8

12

15

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

-1.6862

-1.5061

2.7608

2.3887

0.5836

-2.4077

-1.202

0.0355

1.181

-0.8281

-1.4767

2.1572

-0.0551

0.1998

1.7121

-0.9204

-1.4163

1.0534

-2.5381

-2.3057

-1.8648

3.4073

-1.7248

-1.2561

-0.4802

-0.8305

1.0943

0.9445

0.5062

0.5571

0.8972

1.4155

-0.8997

-0.2236

1.3742

-0.3647

1.8015

2.4751

1.2463

1.8414

0.4024

1.9136

-2.6462

-1.2147

-0.834

1.3895

-1.2379

0.9835

1.1329

-0.9347

-0.2489

-1.1436

-0.1883

0.9124

0.2209

-0.0516

-1.8723

-1.7117

-0.5063

0.6408

1.8199

1.6412

-1.7886

-1.2348

-0.5488

-1.1689

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0032D78200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

18.3672

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.932

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 8285903718456283545

12897270 3 17314237833140735414

13024252 1 14490773242140633532

14128692 85 18264221372818136908

15310529 11 17168156606425983068

16945 1 18269829835428675045

20711983 138 18129667374754418534

21922407 69 14117515475797241982

23552423 10 18042688475523898364

29004967 10 17775280595018727128

369184 2 14261342531612753821

528886 8 17385437700465790136

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

3.28

1.5

1.3

1.51

0.19

-0.07

0.87

0.48

-0.65

-0.19

-0.02

0.04

0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.075

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

2012.02.08

1

19

2

17

16

23

20

14

13

18

3

8

5

9

10

22

4

21

12

6

11

15

7

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

0

2

0

0

0

0

1

1