11511

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

4

5

9

3

10

11

6

7

12

8

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

1

2

4

5

9

3

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

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24

25

26

0.7027

-0.1267

-1.633

2.206

0.232

-1.8948

-2.3007

2.8145

0.6044

0.0012

0.2717

-2.0716

2.3705

2.756

-0.5939

-0.004

1.0287

-1.3801

-1.5657

-2.9667

-3.3598

-1.904

-2.3295

2.4578

2.5868

3.9036

0.3567

-0.4393

-0.5824

0.3449

1.8113

-1.2376

0.7956

-1.0492

-0.1108

0.0084

-1.4578

-1.2097

0.849

0.9192

1.9231

2.2547

2.4319

-2.2015

-0.6121

-1.4219

0.6459

1.4379

1.3116

-1.6104

-1.6197

-0.9763

-0.3209

0.712

0.4093

0.0324

-0.4314

-0.9473

0.4533

0.0926

-1.308

1.7065

0.7861

1.1955

0.9927

-0.7238

-1.1335

0.5395

-0.8616

-1.0178

-1.7829

-1.0785

0.7045

1.2441

-0.5066

0.9608

-0.8131

0.1808

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00002CF700000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.2313

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.554

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932764 1 18059865007708109488

16714656 1 18336549291807667385

18185500 45 18339363070954291563

23552423 10 18265336294503727607

24536 1 17898571135848794697

29004967 10 18260552268167072384

369184 2 17275102833926364955

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

164.64

3.73

1.53

0.88

1.26

0.4

-0.05

-1.02

0.1

-0.09

-0.28

-0.3

-0.11

-0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

290.379

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

110.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

7

8

3

4

6

1

5

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

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 5 hydrophobe

1 8 hydrophobe

3 3 6 7 hydrophobe

4 1 2 3 4 hydrophobe

8

1

0

1

0

0

0

0

1

1