66905586

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

17

8

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

4

5

5

6

6

7

7

8

8

9

9

10

10

11

6

20

12

5

6

12

13

7

8

14

15

9

16

10

17

11

18

11

19

1

1

1

3

1

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

4

5

6

12

13

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

-4.392

3.4764

2.6641

1.577

0.0937

2.2396

-0.4894

-0.7105

-1.8765

-2.0977

-2.6807

2.1959

1.8124

2.4349

1.6162

0.1073

-0.2701

-2.3171

-2.7119

3.8488

-0.0553

-1.5537

2.0828

-0.0333

-0.0391

-1.3235

-0.6651

0.5811

-0.6708

0.5754

-0.0506

1.1522

0.0277

-1.2777

-2.2009

-1.1404

1.0742

-1.1583

1.0633

-2.3751

0.2414

-0.5237

0.7764

-0.3869

-0.2318

0.1446

0.8701

-1.1878

1.0158

-1.0423

0.0595

0.2648

-1.4592

1.2223

-0.0624

1.643

-2.0504

1.8817

-1.7948

-0.1599

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03FCE5F200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.5477

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17385722530139071597

11031198 65 18341332305149485732

11132069 177 17749105630219715467

12032990 46 17530977882035285827

12932764 1 18114455695560720595

13538477 17 16558462084328047279

15219456 202 18334570252619212268

15310529 11 17917990603034244001

15775835 57 17489305355633270192

16945 1 18337093580128083615

1813 80 17273717359919798614

18175812 5 18335144206474187207

18186145 218 18187641376012947621

19026448 4 18410292523740091899

19026448 5 17846498149694203751

20201158 50 18261116214458434922

20645464 45 18041548230463242808

20645476 183 16702017646918913837

20645477 70 18342737408037622159

20715346 28 18114467850354935819

23532345 42 17385726936896700155

2748010 2 17169254950297434415

3248919 1 16773803592902032479

3286 77 18410576149904749719

369184 2 18343020008263628293

5084963 1 17822015263531788559

77492 1 16988842795475333117

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

237.97

6.04

1.45

1.06

2.32

0.18

0.03

-0.4

-0.37

-1.53

-0.2

0.04

0.15

1.02

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

480.731

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

138.7

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

3

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.18

10 -0.15

11 0.18

12 0.36

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.68

20 0.4

3 -0.56

4 0.34

5 -0.14

6 0.28

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 2 acceptor

1 2 donor

1 3 acceptor

6 5 7 8 9 10 11 rings

12

1

0

1

0

0

0

0

1

1