676489

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

16

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

7

8

8

9

9

9

10

10

10

5

8

11

24

11

5

6

13

7

9

8

11

12

10

14

15

16

17

18

19

20

21

22

23

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

7

4

9

2

1

6

4

8

11

12

1

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

24

-1.1147

3.228

2.673

0.0607

-1.2956

0.9442

-2.0491

0.6837

-2.0613

-3.419

2.3501

0.7659

0.0699

-2.1687

-1.495

1.1387

1.041

-1.4712

-3.0107

-2.276

-4.0628

-3.394

-3.9285

4.158

-1.4159

-0.7508

1.3613

0.8554

0.3013

-0.2671

0.2943

-1.4014

1.1279

-0.3345

0.2296

-0.5754

1.5621

1.3198

-0.2503

-1.2229

-2.3627

1.2535

0.6731

2.1343

0.2059

-1.3897

-0.2962

-0.4448

-0.8316

0.5367

-0.1165

-0.0382

-0.2228

0.3115

1.1111

-0.6664

-1.2595

0.9629

0.2127

1.3498

0.6958

1.4847

1.8862

-1.6466

-0.2856

-2.1766

-1.5607

-0.8807

0.2642

0.6799

1.9335

0.4761

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000A528900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.2575

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18410301323769437369

10857977 72 17822017527227551273

12138202 97 17532356592212062863

12716758 59 13326856612824133277

12932764 1 18335978744457909140

13024252 1 16515675646222165903

14325111 11 18272373087306572424

15310529 11 17967531285335250432

15775835 57 18340491178685496296

16945 1 18201436947995138038

17844478 74 18114187436203537569

18175812 5 18114184120588921045

19837323 101 16200433580653514287

21028194 46 18273493468259593386

21040471 1 17917712392032302694

23235685 24 17989208144218248331

23552423 10 18337661001643944934

2748010 2 17695063297621143086

276578 36 17202785721064215867

3248919 1 17417805162751255732

369184 2 17967245403679779225

5084963 1 18341879827358586806

528862 383 18058174929524583207

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

213.5

4.69

1.4

1.12

1.13

0.34

0.08

-0.62

-1.34

0.16

0.38

-0.81

-0.09

0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

409.825

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

4

12

10

6

9

11

5

2

8

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

11 0.66

13 0.36

2 -0.65

24 0.5

3 -0.57

4 -0.9

5 0.5

6 0.33

8 0.23

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 11 anion

5 1 4 5 6 8 rings

11

2

2

0

0

0

0

0

1

1