73537

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

11

22

12

23

11

12

6

20

21

7

9

11

8

13

14

10

12

15

10

16

17

18

19

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

5

7

9

11

1

1

8

7

12

10

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

-3.1286

3.2313

-2.0199

2.9248

-1.6795

-1.039

0.1943

1.0985

-0.4927

0.5019

-2.088

2.4969

0.712

-0.0386

1.1179

-1.252

0.0443

1.2376

-0.0384

-1.8995

-1.0332

-3.8234

4.1514

0.1836

-1.1724

-1.7588

1.0566

1.0543

0.3664

-0.4273

-0.4885

1.3329

0.4805

-0.5393

-0.0879

0.0858

-1.4331

-1.4953

1.7651

2.1637

1.0981

-0.0915

0.3889

1.7256

-0.3891

-0.9302

0.6189

-0.3543

0.1782

0.0112

-1.5631

-0.4532

-0.8901

0.351

0.5925

1.377

0.1371

-0.0053

-1.7124

-1.2578

0.7855

1.2523

0.1162

1.902

2.1421

-2.3039

-1.9769

1.0081

-0.5931

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00011F4100000004

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.7706

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.783

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18270109244409896594

11769659 78 18408600370675924722

12716758 59 18114453462040329808

12897270 3 17749384871228045110

12932764 1 17894909603325150514

13024252 1 15140973828508776137

14128692 85 18115314512841722679

14993402 34 15554448496312673761

15310529 11 18342737425238219716

16945 1 18335693901857566816

20653085 51 17531815640780607060

23552423 10 18409167697269378042

29004967 10 17989489649249219618

3248919 1 18272359863413465370

369184 2 18260546710289506600

5084963 1 18041005016243132252

528886 8 18060699506868593672

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

4.25

1.31

1.1

1.53

0.11

0.18

0.68

0.01

-0.07

-0.09

-0.37

-0.23

0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

450.911

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

4

5

1

7

6

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

11 0.66

12 0.66

2 -0.65

20 0.36

21 0.36

22 0.5

23 0.5

3 -0.57

4 -0.57

5 -0.99

6 0.33

8 0.06

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

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 1 3 11 anion

3 2 4 12 anion

5 6 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1