68841

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

15

8

8

8

8

8

8

7

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

5

5

7

8

8

8

9

9

9

10

10

2

3

4

6

10

17

18

11

19

11

9

15

16

10

11

12

13

14

1

1

1

2

1

1

1

1

1

2

1

1

1

1

1

1

1

1

9

8

10

11

12

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

2.2312

0.6719

2.1908

2.7394

-1.8827

3.0294

-2.6867

-2.4558

-1.5655

-0.1492

-2.1229

-1.569

-0.1362

0.2547

-2.4927

-3.4057

3.0327

3.6942

-2.2244

0.1578

0.1779

-0.0787

-1.266

1.6617

1.3451

0.7321

-1.743

-0.6836

-0.9147

0.6115

-0.6154

-0.9887

-1.8431

-1.8118

-1.552

-0.0654

-1.4846

2.5038

-0.0234

0.4023

-1.6227

0.5504

0.7898

0.4296

-1.1182

0.1076

0.5145

0.0085

-0.0383

1.6086

-1.0849

0.4262

-0.9086

0.423

-2.1257

0.4999

0.4206

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00010CE900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-21.8947

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.767

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18343585156918551765

12932741 1 18272660051436136214

12932764 1 18335713749033492386

14325111 11 18408318895514234034

14390081 3 18411136943779352600

15310529 11 18343018938569098570

15775835 57 18114183020892839268

19973954 147 18341617031258067032

20653085 51 17488193599343623897

21028194 46 18187927231571372567

23552423 10 17967814937813245474

3248919 1 17703792500627426178

369184 2 18409166623374443435

5084963 1 17894912923076563323

8030462 33 18260274078729839526

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

190.03

4.98

1.52

0.99

1.56

0.06

0.35

-0.52

0.25

-0.53

-0.28

0.18

-0.13

0.08

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

349.389

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

120.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

14

11

17

5

12

10

15

4

13

16

18

6

3

7

9

8

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 1.51

10 0.28

11 0.66

15 0.36

16 0.36

17 0.5

18 0.5

19 0.5

2 -0.55

3 -0.77

4 -0.77

5 -0.65

6 -0.7

7 -0.57

8 -0.99

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 acceptor

1 8 cation

1 8 donor

3 5 7 11 anion

4 1 3 4 6 anion

11

1

1

0

0

0

0

0

1

1