11976439

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

17

7

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

4

5

6

6

6

7

7

7

8

10

10

11

11

12

8

5

11

9

5

6

7

9

8

13

14

15

16

17

18

10

12

19

12

20

21

1

1

2

3

1

1

1

1

2

1

1

1

1

1

1

1

2

1

1

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

-0.217

0.9718

-2.626

-1.2246

0.276

-1.748

-1.5181

0.7587

-2.0104

2.1254

2.2963

2.9159

-1.8688

-1.0893

-2.7453

-1.2394

-0.9969

-2.5908

2.5885

2.8684

3.9834

2.3659

-1.393

0.8086

-0.5367

-0.2835

-0.1135

-2.0444

0.9899

0.219

1.1488

-1.1994

0.0382

0.9605

-0.4888

-0.5358

-2.4171

-2.6468

-2.2497

2.1305

-2.0971

0.1382

0.5288

-0.1567

-1.4882

0.3103

0.1019

1.7015

0.15

0.1913

-0.7003

-0.0093

-0.3458

-0.2835

1.8509

2.494

1.8838

-0.8442

0.9041

0.2605

0.0445

-0.5565

-0.4433

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B6BEF700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

39.3335

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11206711 2 18193275427748440150

12138202 97 18040703779858304727

12423570 1 10840265492563129129

12524768 44 18272100365710841182

12897270 3 18413107264558600396

12932764 1 18186810209494027018

16945 1 18340775853565589466

17844478 74 17822874068191769233

20201158 50 18410004421154174502

20653085 51 16805897190476240924

23552423 10 18262526999730299702

23559900 14 18412263927157313326

25 1 17972309612809635965

2748010 2 18269557320033071806

353137 74 18192703454026667917

369184 2 18333735740394562746

5084963 1 18121784095136297010

5255222 1 17619352447203191120

528886 8 18343025492720678682

63268167 104 18271245014388988080

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

238.86

3.7

2.02

1.1

1.07

0.35

0.07

-0.35

-0.73

-0.08

0.15

-0.95

0.19

0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

489.353

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

137

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.18

10 -0.15

11 0.16

12 -0.15

19 0.15

2 -0.62

20 0.15

21 0.15

3 -0.56

4 0.34

5 0.17

8 0.18

9 0.36

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

1 3 acceptor

3 4 6 7 hydrophobe

6 2 5 8 10 11 12 rings

12

0

0

0

0

0

0

0

1

1