8742

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

7

8

8

9

9

9

10

10

11

6

19

7

20

8

21

12

22

12

7

8

13

9

14

11

15

10

16

17

11

12

18

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

2

1

1

6

1

7

8

13

1

1

7

2

6

9

14

1

1

8

3

6

11

15

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

-1.9421

-1.2857

-1.8879

2.854

2.9857

-1.9476

-1.1652

-1.335

0.3204

0.8935

0.1623

2.3476

-2.9951

-1.5848

-1.5855

0.4226

0.8948

0.6363

-2.4118

-2.2322

-2.852

3.8283

-0.0387

1.8065

-2.2187

0.625

-0.9347

0.195

1.4808

-1.0038

1.3371

-0.0073

-1.063

-0.1784

0.3077

2.316

-0.9445

1.4861

2.1233

-2.004

-0.8753

1.9165

-2.1706

0.5399

1.6271

-1.4425

-0.0311

0.992

-0.6754

0.2184

-0.0596

-0.5275

0.3173

-0.0325

-0.4198

0.0337

-0.0856

0.5137

-1.5936

1.3996

-0.1882

-0.6875

1.7847

-1.6365

-0.1499

1.0679

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000222600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.3146

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.813

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18269826674422292730

12138202 97 18043803199994317893

12423570 1 12711165023632858695

12716758 59 18338227146778441882

12932764 1 18336266760807033202

13024252 1 16588024593466341473

16945 1 18408322176800676341

20645464 45 18131343082056727386

21040471 1 18194114118997315460

21922407 69 16010468705975071292

23552423 10 18335703866566932406

23559900 14 18055916495010059190

241688 4 18265048214067749955

2748010 2 18272646861760401286

369184 2 17989201525610361104

5084963 1 18343582949432040106

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

217.61

3.6

1.8

1.05

2.68

0.2

-0.09

0.52

-0.42

-0.91

0.34

-0.33

-0.26

0.47

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

446.48

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

4

6

2

3

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.68

10 -0.12

11 -0.29

12 0.71

18 0.15

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.5

3 -0.68

4 -0.65

5 -0.57

6 0.28

7 0.28

8 0.42

9 0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

3 4 5 12 anion

6 6 7 8 9 10 11 rings

12

3

3

0

0

0

0

0

1

1