8424

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

4

5

5

5

6

6

7

7

7

8

8

8

9

10

10

10

9

25

3

4

10

5

7

11

6

8

12

6

13

14

15

16

9

17

18

9

19

20

21

22

23

24

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

2

5

7

11

3

1

4

2

6

8

12

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

21

22

23

24

25

2.9976

-1.0091

-0.5894

-0.5832

-0.9705

-0.9665

0.9371

0.9439

1.683

-2.443

-1.0608

-1.0497

-0.2829

-1.9761

-1.9703

-0.277

1.3163

1.1721

1.1792

1.328

1.7866

-2.7107

-2.706

-3.0705

3.4379

0.0063

0.0059

-1.1518

1.1527

-0.7717

0.759

-1.2735

1.2681

-0.0065

0.0113

-2.0885

2.0953

-1.1854

-1.1352

1.1252

1.1612

-2.1319

-1.4898

1.4949

2.1188

-0.0079

-0.8633

0.8938

0.0082

-0.8139

-0.339

-0.8764

-0.0642

-0.0518

1.3708

1.3791

-0.2405

-0.2268

0.2042

-1.1554

-0.3821

-0.3596

2.1157

1.6131

1.6251

2.1284

0.3281

-1.2916

-1.2759

0.3502

1.2957

-1.7584

-1.749

-0.2582

-0.0579

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000020E800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.1761

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 17240196647017221647

12423570 1 11177152080185180979

13024252 1 15068626014972287080

137420 1 11436096530381456761

14128692 85 17630869689791265007

15557651 10 16226586538361608077

16945 1 18338780278378498477

20653091 64 15551326042403903751

21040471 1 16298650725242867717

21922407 69 17060622178922802490

241688 4 17907008483090047514

29004967 10 18409448098240325771

369184 2 16660365896016980832

5084963 1 17917710197441008556

528886 8 18339062831545007277

68250623 7 17910116811299637559

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

194.94

2.74

1.34

1.22

1.19

0

-0.31

-0.01

0.82

0.06

-0.06

-0.72

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

401.467

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

114.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

7

1 -0.68

10 0.27

2 -0.81

25 0.4

3 0.27

4 0.27

9 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 1 donor

1 2 cation

8 2 3 4 5 6 7 8 9 rings

10

2

0

2

0

0

0

0

1

1