676454

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

16

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

5

5

6

6

7

7

8

8

9

10

4

10

13

10

17

18

5

6

7

11

8

12

9

14

9

15

16

2

1

1

1

1

1

1

2

1

1

1

2

1

2

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

3.7254

1.1313

2.254

-0.2176

-1.183

-0.6002

-2.5315

-1.9485

-2.9143

2.2843

-0.8977

0.1293

1.297

-3.2833

-2.2471

-3.9641

3.0865

1.4115

0.399

0.7084

-1.0616

0.3528

1.3039

-0.9548

0.9474

-1.3112

-0.3601

-0.0239

2.3258

-1.7105

1.6823

1.6879

-2.3281

-0.6374

-1.6065

-1.3188

-0.6398

-0.1168

0.9886

-0.0873

0.2429

-0.3866

0.2734

-0.3558

-0.0262

0.1078

0.4795

-0.6647

-0.3626

0.5304

-0.5929

-0.0035

1.1869

1.4912

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000A526600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

35.6235

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.334

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17989198274393932177

12932764 1 18335135388753334632

13024252 1 16081088186502124101

14144814 61 18410854347895195016

14325111 11 18412265008360261828

14993402 34 18408323293534410581

15310529 11 17530960263419924604

15669948 3 18343014519010853942

15775835 57 18335707108924381928

16945 1 18272646835943033589

20645464 45 17202747276796040738

20871998 184 17988365987152525607

23463225 33 18264766571724841370

23552423 10 18191021420416451469

29004967 10 16153428337400141396

369184 2 17895191082544074361

8030462 33 18335414686144488590

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

199.68

5.46

1.32

0.78

3.62

0.04

-0.05

-0.12

0.42

-0.61

-0.05

0.33

0.1

-0.47

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

399.297

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

3

12

6

8

11

7

10

4

5

9

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.38

10 0.5

11 0.15

12 0.15

13 0.37

14 0.15

15 0.15

16 0.15

17 0.37

18 0.37

2 -0.55

3 -0.8

4 0.12

5 -0.15

6 -0.15

7 -0.15

8 -0.15

9 -0.15

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

4

1 1 acceptor

1 2 donor

1 3 donor

6 4 5 6 7 8 9 rings

10

0

0

0

0

0

0

0

1

3