22880

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

7

7

7

9

9

9

8

18

10

19

8

10

6

9

14

7

8

11

10

12

13

15

16

17

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

6

5

8

7

11

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-0.9381

2.9441

-0.9088

2.0834

-1.6583

-0.5405

0.7798

-0.8193

-2.9168

1.9745

-0.4984

0.9448

0.7426

-1.5149

-3.7089

-2.8908

-3.2216

-1.1074

3.735

1.8365

-0.3698

1.1379

0.4808

-1.3448

-0.4911

-1.0855

0.8841

-0.8156

-0.2327

-0.4163

-2.0842

-1.1773

-2.2822

-1.5466

-0.6482

0.1064

2.7237

0.172

-0.6965

0.7669

1.4614

-1.1601

0.0838

-0.3185

0.1874

0.2672

-0.4174

-0.1743

-1.413

-0.2328

1.2809

-0.2918

-0.2223

-1.4996

0.0872

-0.3136

0.5585

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000596000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

12.0229

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.713

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17988635345804817971

12897270 3 18335986445017948374

14128692 85 18125165085070916047

18185500 45 18263088854166386830

20653085 51 16153702094494785911

21040471 1 18052546465008559336

23552423 10 18262806150829432206

24536 1 17631450051605322878

5084963 1 18338521841770101606

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

177.34

3.65

1.48

0.99

0.76

0.42

0.1

-1

-0.2

-0.7

0

0.15

0.31

-0.28

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

338.188

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

108.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

16

14

3

9

10

13

7

6

20

15

18

2

17

12

4

8

11

19

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

10 0.66

14 0.36

18 0.5

19 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.9

6 0.33

7 0.06

8 0.66

9 0.27

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

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 1 3 8 anion

3 2 4 10 anion

10

1

1

0

0

0

0

0

1

1