11106189

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

15

8

8

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

5

-1

6

1

1

1

1

1

2

3

5

6

6

8

9

10

10

10

11

11

11

12

12

12

2

3

4

8

11

12

9

7

8

9

10

13

14

15

16

17

18

19

20

21

1

1

2

1

1

1

1

3

1

2

1

1

1

1

1

1

1

1

1

1

8

1

6

9

5

10

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

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21

0.8804

1.2636

1.8411

1.2381

-2.0229

-0.8831

-0.9696

-0.7564

-1.879

-3.2272

1.273

3.2422

-3.1861

-3.901

-3.7064

2.0477

1.4903

0.2976

3.4802

3.6063

3.7327

-0.4219

-1.3422

0.8759

-1.1312

-1.8423

1.6129

2.6865

0.1609

-0.5957

0.0601

-0.7914

0.7285

1.1414

-0.1023

-0.3533

-0.0264

-1.5924

-0.3633

0.5975

-0.1301

1.6336

-0.446

0.8439

-0.217

-1.73

-0.2797

0.0401

0.1913

-0.1638

-0.1298

0.1147

2.1504

-0.3739

0.2667

-0.7374

1.0124

2.2379

2.8616

2.3931

-1.4326

0.1958

-0.0076

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00A9778D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

15.2193

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

108231 29 17899989518596299906

12524768 44 18343871008867863911

12897270 3 18272661168095984844

16945 1 18410863182764313716

21040471 1 17475235695838419333

21922407 69 18187355485393041106

23552333 60 17821720607311009051

4369600 1 18264485255387367323

5084963 1 17700977635054419135

528886 8 18130511928137761727

68250623 7 18265056843068750934

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

217.36

4.03

1.94

1.31

0.29

1.04

-0.43

0.18

0.28

0.51

-0.22

-0.87

-0.65

-0.45

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

398.675

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

138.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

16

2

7

9

8

6

17

5

18

4

13

15

3

14

11

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 1.39

10 0.14

11 0.28

12 0.28

2 -0.55

3 -0.55

4 -0.7

5 -0.85

6 1.36

7 -0.49

8 -0.02

9 -0.29

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

1

1 4 acceptor

12

0

0

0

1

1

0

0

1

1