59118944

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

16

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

6

6

6

7

7

7

8

8

9

9

10

10

11

11

11

8

9

5

10

12

22

12

23

7

8

16

9

10

13

11

12

14

15

17

18

19

20

21

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

9

10

13

1

1

8

1

6

11

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

0.9144

-3.4358

3.4972

2.2409

-4.5855

0.1078

-1.0692

1.3054

-0.8215

-2.324

1.8033

2.3669

-1.1898

-0.9543

-1.4634

0.0807

-2.4812

-2.2443

1.0333

2.6843

2.095

4.2065

-4.6317

-1.5885

-0.2584

-0.0911

1.8092

0.6229

0.61

-0.2511

-0.2218

-1.106

0.6005

-0.7539

0.6283

-0.9085

-0.5399

-1.991

1.0798

1.2052

1.2757

-1.3349

-1.398

0.0693

0.4494

0.5832

0.7678

-0.001

0.4652

0.5482

0.1291

-0.5

-0.3277

-0.3659

0.9128

-0.1821

-1.7064

0.2601

-1.2003

1.8407

0.9405

-1.4036

-1.0835

0.679

-2.2278

-1.5987

-2.3705

0.874

1.0997

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0386156000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

14.1828

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.502

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 16732980916538021102

12423570 1 10442230820568142006

12932764 1 18335702698493914695

14325111 11 18334293197358872099

14344429 50 18334858307749473556

15775835 57 18260546731669475651

16945 1 17917164865485691886

170605 34 18272368697908070021

18186145 218 18341901749319986997

20645477 70 17203052868309537567

20671657 53 16914840045383202990

20820808 20 16271919463020489994

21028194 46 18040151807856960067

21040471 1 17895202120489011058

230 275 18259988166951432109

23235685 24 17675923205146977086

23402539 116 18272076210645710165

276578 36 17967255277809781323

3248919 1 17489585637067690055

5084963 1 17241045409721650950

528886 8 17346874572252692134

53812653 166 18261110776876454802

7364860 26 18265329508482436435

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

222.35

5.63

1.38

1.07

5.88

0.16

-0.41

-1.6

0.49

-0.53

0.41

-0.69

0.16

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

428.818

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

137.6

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

14

9

43

26

15

3

29

25

11

6

19

42

4

23

20

21

24

12

13

2

33

10

28

32

35

31

30

17

39

37

16

38

8

7

34

40

5

27

18

22

36

41

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.46

10 0.28

12 0.66

16 0.36

2 -0.28

22 0.5

23 0.4

3 -0.65

4 -0.57

5 -0.4

6 -0.9

7 0.27

8 0.56

9 0.23

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

6

1 3 acceptor

1 4 acceptor

1 6 cation

1 6 donor

3 3 4 12 anion

5 1 6 7 8 9 rings

12

2

1

1

0

0

0

0

1

1