22947

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

8

8

8

8

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

5

5

6

6

6

7

7

7

9

9

9

10

10

10

12

12

13

13

8

11

12

24

13

25

7

11

12

8

11

13

8

9

10

14

15

16

17

18

19

20

21

22

23

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

22

23

24

25

-1.3536

-0.3406

2.7105

-3.0983

1.0027

-1.2175

0.8173

-0.7127

1.3809

1.338

-0.2079

2.3127

-2.6316

0.9999

1.0991

2.474

1.0852

0.902

2.4269

3.0447

2.2475

-2.7868

-3.1831

3.5842

-4.0458

2.1397

-2.3017

-1.4124

-0.773

-0.4007

-0.1614

1.0322

1.1054

1.8706

1.4957

-1.0971

-1.023

-0.4743

1.5275

2.9243

1.8217

2.5459

0.9068

1.3956

-0.3329

-1.921

-1.3465

0.388

-1.8311

-0.9781

0.085

-0.5546

0.9747

0.9854

-0.2536

-0.2509

-0.0418

-0.0574

-1.1863

1.3164

-0.3751

-0.3257

-0.316

-2.1554

-1.0799

-1.2237

1.5004

2.1319

1.3806

-0.751

-0.9473

-0.9575

-0.7017

0.8935

0.9099

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000059A300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.6951

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.597

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 14372868925381019908

14128692 85 18338809930959460140

161256 15 18342177803610308628

16945 1 18272357681517448414

20511035 2 18411974754623457133

20653091 64 18260835894838086736

21040471 1 18125442166111369013

23552423 10 18118400876419788646

241688 4 18262513672151589080

2748010 2 18339633447820191452

5084963 1 18186518791435748677

528862 383 18262241143570351670

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

234.09

3.44

2.28

1.03

1.57

0.08

-0.14

-1.03

-0.73

-0.65

0.13

-0.35

0.23

-0.2

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

475.656

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

139.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

5

3

2

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.57

11 0.69

12 0.58

13 0.58

2 -0.57

24 0.4

25 0.4

3 -0.68

4 -0.68

5 -0.66

6 -0.42

7 0.36

8 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

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 3 donor

1 4 acceptor

1 4 donor

3 7 9 10 hydrophobe

5 5 6 7 8 11 rings

13

0

0

0

0

0

0

0

1

1