6262

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

5

6

6

6

7

7

8

8

9

21

9

7

17

18

8

19

20

6

7

10

11

8

12

13

9

14

15

16

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

3

5

9

14

1

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

1.6884

2.1485

1.2965

-3.6082

-0.3416

-1.2979

1.1222

-2.7133

1.7055

-0.7035

-0.3832

-0.943

-1.3168

1.7249

-3.0897

-2.7091

0.8153

2.2836

-3.6426

-4.5561

2.0654

-1.5615

-0.6169

1.8348

-0.4932

0.5599

0.1323

0.7429

-0.0799

-0.5185

1.4975

-0.1908

-0.797

0.8981

0.9851

0.8452

-0.8521

1.6194

1.9358

0.2311

-0.5799

-2.3755

0.7827

-1.2261

-0.4347

-0.7057

0.952

-0.1704

0.5227

0.3687

-0.0891

1.3939

1.752

-0.6317

-0.955

1.4059

0.819

1.1454

-1.3066

-0.6682

-1.4219

-0.3414

0.3857

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000187600000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

0.371

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.579

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18040722488841145951

12932741 1 17676211316227883945

12932764 1 18333170566180617535

14128692 85 18059584567660365368

14390081 3 12973608841615520295

20653091 64 18343303664830706464

23552333 60 18202566202181833248

23552423 10 18411703192573592897

23552449 11 18201145603088674817

29004967 10 18334576823924443680

3248919 1 18338230570199725449

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

163.52

4.32

1.32

1

4.26

0.21

0.02

-1.26

0.97

-0.89

0.01

-0.23

-0.09

-0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

299.933

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

102.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

4

28

35

37

27

29

38

7

30

11

8

34

26

36

32

21

19

33

16

24

12

2

31

9

13

23

17

5

3

22

15

25

6

14

10

18

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.65

17 0.36

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

3 -0.99

4 -0.99

7 0.33

8 0.27

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

1 4 cation

1 4 donor

3 1 2 9 anion

9

1

1

0

0

0

0

0

1

1