7126248

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

26

27

28

29

8

8

8

8

8

7

7

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

6

6

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

16

12

13

10

24

11

25

14

26

15

7

13

15

16

15

17

17

28

29

11

12

18

13

19

14

20

21

22

23

17

27

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

11

12

18

1

1

11

3

13

10

19

2

1

12

1

14

10

20

2

1

13

1

11

6

21

2

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

26

27

28

29

-1.2589

-3.6113

-1.0067

-2.9804

1.8883

0.8536

0.9456

3.23

4.5293

-2.6574

-1.2298

-2.6245

-0.4719

-3.0569

1.9911

2.1149

3.3451

-2.8797

-0.9618

-3.2364

-0.4307

-4.088

-2.3973

-4.4873

-0.0549

-3.262

2.2557

4.5752

5.407

-0.406

1.1926

0.5152

-2.5782

2.2125

0.26

-1.0104

0.5642

-1.2231

1.1299

1.2964

-0.2122

0.7043

-1.4234

1.0672

-1.4532

-0.6359

1.9261

2.3323

-0.1611

1.4308

-1.32

-1.587

1.0581

0.5535

-3.3343

-2.4688

-2.1691

-0.7233

-1.1055

1.0896

1.7045

-0.6846

-0.9513

-0.3273

0.1653

-0.1796

0.6423

0.0527

0.5343

-0.6786

-0.6424

0.1355

-0.5072

0.4635

0.2888

-0.6695

0.7606

-1.587

-1.4634

0.4863

0.9926

0.6895

1.9001

-0.1418

0.8651

1.006

0.5488

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

006CBCE800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

50.3521

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

66.041

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18337101272810260138

11578080 2 18054474063353520785

11769659 78 18337103565943020623

12251169 10 18338520737857940029

12500047 106 18269827619357477649

12932764 1 17967816024386912069

13538477 17 18272093790042064369

13764800 53 16630257917616174977

14115302 16 18272653424391477169

14787075 74 17408519997202545412

14965852 173 18410571786149372631

15099037 8 18337387244406791567

15375462 189 17895755093470657570

15775835 57 18342465837097233648

16945 1 18338239245743642869

17844478 74 14764357045347054642

19050596 39 18412262826611697736

19422 9 18411420647786002759

19433438 48 18336257960065804418

200 152 18410564115638592447

21501502 16 18335989760695647517

21634736 98 18264488575708603046

221490 88 18114748264596348898

22445834 79 18335985285466364571

2255824 54 18187372064462805708

23402539 116 16153700982282800886

23559900 14 18341882026529665512

23598291 2 18335426767808475317

5104073 3 18410571799361309960

69090 78 18262236621555461801

6992083 37 18337115557571079221

77492 1 18343303669178531548

81228 2 16342602551480720169

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

6.69

2

1.04

2.86

0.46

-0.19

1.99

-0.87

-0.57

0.26

-0.42

-0.16

-1.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

632.609

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

167.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

6

7

10

5

8

11

3

4

2

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.56

10 0.28

11 0.28

12 0.28

13 0.58

14 0.28

15 0.84

16 0.39

17 0.5

2 -0.68

24 0.4

25 0.4

26 0.4

27 0.06

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.3

7 -0.51

8 -0.66

9 -0.85

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

13

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 7 acceptor

1 8 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

4

0

0

0

0

0

1

3