22567113

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

2

-1

4

-1

6

1

1

1

1

4

5

6

7

7

7

8

8

9

10

10

11

11

12

12

13

2

3

8

6

6

9

8

9

10

14

15

11

12

16

13

17

13

18

19

1

2

1

1

2

1

1

1

2

1

1

2

1

1

1

1

2

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

2.3285

2.5186

3.4619

0.2222

-0.6052

-0.4116

-0.1697

1.2098

-0.9282

-0.6955

-2.2125

-1.9799

-2.7384

1.4749

1.3501

-0.1169

-2.8157

-2.3895

-3.7384

0.4891

1.9136

-0.384

-2.2578

-2.6212

-1.8752

0.5055

0.2865

-0.5503

1.7974

-0.3144

2.0333

0.9775

1.015

-0.7091

2.6304

-1.1272

3.0392

1.1614

-0.3288

-0.5245

-0.0902

-1.0468

0.9538

-0.0351

0.4972

1.0296

-0.0081

0.5123

-0.4982

0.0221

-0.4833

1.8028

1.4579

0.903

-0.8956

0.0337

-0.8651

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

015858C900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

34.2401

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.379

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18265609875357038908

100427 49 17257090896470014735

12524768 44 17693640928948672049

12716758 59 18339918315900115776

15490181 8 18339654325582117272

15775835 57 17967817115551516684

161256 15 17257371272098556585

16945 1 18187917417460429105

19021347 11 18193553363677197803

20645476 183 18040707078324544674

20871998 184 18126293170752121879

22802520 49 18198907092114773800

23419403 2 14032610006916566633

23552423 10 17978504239903555449

23559900 14 18059566955059625536

2748010 2 16753792786324961433

5084963 1 18201716219558920664

528862 383 17906452130380628569

7364860 26 17768524989271476695

81228 2 18050274066642434209

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

242.93

3.9

2.54

0.91

1.91

1.21

-0.07

-1.68

0.86

-0.29

-0.05

0.08

0.16

-0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

495.925

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

141.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

9

2

8

13

11

12

7

3

6

4

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 0.69

10 -0.15

11 -0.15

12 -0.15

13 -0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.9

3 -0.9

4 -0.52

5 -0.52

6 0.91

7 -0.14

8 0.25

9 0.13

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 4 acceptor

1 4 anion

1 5 acceptor

6 7 9 10 11 12 13 rings

13

0

0

0

0

0

0

0

1

1