14525

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

27

8

6

6

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

2

2

2

2

3

3

3

3

4

4

4

5

5

6

6

6

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9

9

9

10

10

10

11

11

11

8

5

6

8

9

4

5

7

12

8

10

11

13

14

7

15

16

17

18

19

20

21

22

23

24

25

26

27

2

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

1

2

5

6

8

9

3

1

3

4

5

7

12

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

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22

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27

0.1748

-1.2286

0.4223

1.2519

-0.762

-1.4115

-0.3376

0.0793

-2.4101

2.1182

2.1034

1.0034

-0.4691

-1.5029

-2.4076

-1.2479

0.2963

-0.8247

-2.6757

-2.1885

-3.2876

1.5216

2.7769

2.7483

1.5066

2.6416

2.8442

-2.015

-0.2137

1.2179

-0.0034

0.5551

0.9075

1.9343

-0.9137

-1.1288

0.2973

-0.6376

1.9052

-0.0892

1.279

1.3604

0.5559

2.2407

2.839

-1.6317

-1.9074

-0.5737

0.5069

1.1517

-0.5631

-0.9859

-1.515

0.0753

-0.7861

0.0995

0.6153

0.0945

1.3386

-0.9382

-0.5243

-0.2654

0.2952

-1.1268

1.1978

1.2354

2.1724

1.6976

-0.8829

-1.9629

-1.3597

-0.1397

-0.6409

1.0331

0.6426

-2.0205

-0.9395

-1.3813

2.0462

0.8202

1.5756

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000038BD00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

40.8221

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 10691567810632094513

13024252 1 16226884424550755384

137420 1 15333483200648038193

14128692 85 18053961819994089807

16945 1 17753306704634446344

21040471 1 17906168451801007720

21922407 69 17386299713513748792

22344851 341 17545888590672874186

23552423 10 17676765375293157858

2748010 2 18339630226489211293

29004967 10 18273209798617839665

369184 2 18263906775069515784

5084963 1 18337395941815805786

528886 8 18270419220794903453

68250623 7 17749387048818681777

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.54

1.72

1.22

0.16

0.12

0.15

-0.65

0.02

-0.31

-0.31

0.28

0.03

-0.05

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

469.765

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

130.2

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.57

2 0.06

4 0.06

8 0.45

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

3 4 10 11 hydrophobe

7 2 3 4 5 6 7 8 rings

11

2

0

2

0

0

0

0

1

1