128

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

10

9

11

19

11

6

10

9

10

17

7

9

12

8

13

14

11

15

16

18

2

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

6

4

7

9

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-2.2453

3.9533

2.961

-1.2202

-2.9279

-0.9228

0.3903

1.5904

-2.0984

-2.3612

2.881

-0.9033

0.3395

0.5351

1.6723

1.4792

-3.8125

-2.9055

4.7859

1.9191

-0.6741

1.0921

-1.4753

-0.1456

-0.11

0.3838

-0.4308

0.7207

-1.3634

0.0835

-0.1198

0.3646

1.4371

-0.3842

-1.4771

0.0955

-2.1779

-0.3202

0.3156

0.2331

-0.7941

0.1001

-0.506

0.6058

0.0161

0.4836

0.1406

-0.4906

-0.1043

1.7012

-1.0812

0.2901

1.5749

0.179

-0.9371

-0.9851

-0.1464

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000008000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

13.5388

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.504

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12162725 195 18407761447656557468

12716758 59 18271800216068433355

12897270 3 18340767147313517522

12932764 1 18130793394819878450

13024252 1 11602818008600950139

14144814 61 18334012774670254610

14325111 11 18410856564340919304

20201158 50 17775286058058982606

20279233 1 16558750105130296550

20645477 56 18272090452689120761

20653085 51 18336558100906891481

20871998 184 18130511937134196655

23402539 116 18272640234858024325

23552423 10 18261950859536634627

3248919 1 17967813881588445986

93112 12 18410294718209956430

9939556 21 18408044000733265396

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

198.8

5.8

1.42

0.74

4.53

0.2

-0.01

-0.09

-0.71

-0.96

-0.03

0.05

0.01

-0.53

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

404.309

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

116.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

17

18

2

13

16

19

12

7

11

14

9

10

5

15

8

6

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.57

10 0.45

11 0.66

17 0.37

18 0.06

19 0.5

2 -0.65

3 -0.57

4 -0.7

5 -0.49

6 0.31

8 0.06

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 5 donor

3 2 3 11 anion

5 4 5 6 9 10 rings

11

1

0

1

0

0

0

0

1

3