11594

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

26

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

2

3

9

10

6

7

11

4

12

13

5

14

15

8

16

17

18

19

20

21

22

23

24

25

26

1

1

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

26

-0.9128

-2.342

0.1749

1.5728

2.6601

-2.5646

-2.6389

4.0506

-0.807

-0.7636

-3.0386

0.0804

0.0789

1.6779

1.7014

2.5505

2.5507

-2.0115

-2.2665

-3.6263

-2.4341

-2.055

-3.6971

4.205

4.2039

4.8124

-0.1586

-0.0162

-0.0046

-0.0834

0.1076

1.323

-1.1639

-0.0039

-1.132

0.603

-0.086

-0.788

0.9602

0.6856

-1.0561

-0.6468

1.09

1.3975

2.1566

1.4513

-2.134

-1.0933

-1.1521

0.7572

-0.9887

0.1368

0.9078

0.3526

-0.1595

0.4588

-0.5984

-0.3516

-0.616

0.0062

1.4032

1.684

1.1972

-0.9189

-0.6682

1.2339

0.9491

-1.3863

-1.0723

-1.2931

0.2925

-0.5903

-0.1513

-1.5389

-0.9006

0.7778

0.459

-0.7669

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002D4A00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

0.9258

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.227

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 18411421700369488232

12932741 1 17489011730251640321

12932764 1 18413386535932290730

14325111 11 18410576180275456242

14390081 3 18040155123508610408

20645464 45 13840265866537833305

3248919 1 17458348550208403082

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

164.64

6.35

1.01

0.87

5.04

0.09

0.05

0.11

-0.86

-1.01

-0.18

-0.13

-0.05

-0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

286.123

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

111

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

6

7

4

5

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

0

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 8 hydrophobe

3 2 6 7 hydrophobe

5 1 2 3 4 5 hydrophobe

8

0

0

0

0

0

0

0

1

1