11269

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

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6

7

7

7

8

8

8

2

3

4

9

5

6

10

7

8

11

12

13

14

15

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

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20

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26

0.0203

-1.2514

1.3235

-0.1817

-1.6123

-2.4721

1.6199

2.5539

0.1693

-1.0549

1.2112

-1.1156

0.6139

-0.1888

-1.8457

-2.4932

-0.8008

-2.2241

-2.8687

-3.2799

2.5823

0.863

1.6575

2.4904

2.6691

3.4692

-0.4305

0.4632

0.2337

-1.8298

0.77

-0.1286

1.5891

-0.6671

-0.5771

1.4197

0.3995

-2.2905

-2.5146

-1.794

-0.1403

1.4202

1.2925

-0.411

-1.0082

0.6105

1.987

2.3343

1.5015

-1.5668

-0.9716

-0.1457

0.3308

0.1736

-0.2251

-0.2769

-1.2823

0.8907

0.4297

-0.0406

1.4104

0.6722

-1.3034

0.0555

0.0334

-1.3708

-1.8432

-1.3288

-1.7964

1.919

0.3747

0.9369

0.0894

0.1689

1.5207

-0.6598

1.0051

-0.3422

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002C0500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.2454

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.23

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17531536498076496753

15310529 11 17458350736452225702

20096714 4 18412828009911222096

21040471 1 18340772653582929856

23235685 24 18202007620426299608

24536 1 17917142922376418424

29004967 10 18269561541743408690

5084963 1 17967541163612279785

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

164.64

3.27

1.54

0.98

0.25

0.24

0.16

-0.26

-0.36

0.43

0.06

-0.54

-0.16

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

291.218

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

111

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

3

2

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

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 4 hydrophobe

3 2 5 6 hydrophobe

3 3 7 8 hydrophobe

8

0

0

0

0

0

0

0

1

1