6544

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

8

9

10

10

10

8

3

4

5

6

7

11

12

8

13

14

15

16

17

18

19

20

9

10

9

21

22

23

24

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

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

19

20

21

22

23

24

0.9618

-1.2853

-0.242

-0.8234

-1.4875

-2.6352

1.1831

0.5921

1.5666

2.1698

-0.4795

-0.3071

-0.8502

-1.4876

-2.2349

-0.5645

-1.84

-2.9913

-2.5542

-3.4023

2.5937

3.1878

1.8959

2.1849

-2.6013

0.268

1.3451

-1.1025

0.2163

0.6278

0.9448

-1.4373

-0.3322

2.0712

2.272

1.5815

-1.1329

-1.8917

-0.5381

-0.0295

1.1814

1.6048

0.671

-0.115

-0.6045

1.7127

2.7372

2.6529

0.0487

0.0057

-0.3669

-0.5167

1.5352

-0.6406

-0.0743

-0.0969

0.0704

0.0354

0.1715

-1.4374

-1.6131

-0.1442

1.8067

2.0699

1.9167

-0.2947

-1.7326

-0.3943

0.2867

0.2206

0.8601

-0.8919

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000199000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

16.9749

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 15406160532565132381

13024252 1 14709984103841822476

14817 1 16372432486514736450

16945 1 18338516331020923821

18185500 45 18271799073601935559

21040471 1 18194117645223637156

21922407 69 17130985365391641059

23211744 25 17627206181561695197

23211744 41 17604410956197460525

23552423 10 18340761564093416319

241688 4 17474099904363281952

2748010 2 18336832016714676990

29004967 10 18190751829540272467

5084963 1 18202281433081224756

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

199.93

2.79

2.21

0.94

0.1

1.24

0.32

-1.53

-0.12

-0.95

-0.14

0.48

-0.13

0.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

399.592

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.57

10 0.14

21 0.15

3 0.14

4 0.06

7 -0.28

8 0.49

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

3 2 5 6 hydrophobe

6 2 3 4 7 8 9 rings

10

0

0

0

0

0

0

0

1

8