59273337

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

7

8

8

9

9

9

10

10

10

11

11

12

12

13

14

14

16

12

13

10

24

11

25

14

27

15

13

15

16

15

17

16

17

17

28

29

11

13

18

12

19

14

21

20

22

23

26

1

1

1

1

1

1

1

1

2

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

10

2

13

11

18

2

1

11

3

10

12

19

3

1

12

1

14

11

21

2

1

13

1

10

6

20

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

1.3521

0.9142

3.2166

2.9286

-1.7002

-0.7781

-3.1315

-2.2553

-4.5785

1.2788

2.7343

2.6904

0.5823

2.9842

-1.8644

-1.0659

-3.3075

1.0309

3.3856

0.6233

3.3633

3.9822

2.2431

1.4315

4.1402

-0.201

3.1241

-4.7387

-5.3912

-0.3896

0.2316

2.0071

-2.6831

2.3355

0.2716

0.6386

-1.4999

-1.1074

1.1015

0.8794

-0.3217

0.688

-1.6458

1.1509

-1.037

-0.6196

2.1293

0.7231

1.5106

-0.1976

-1.6383

-1.8727

0.4948

1.8231

-1.7028

-3.5156

-2.0793

-0.5089

0.9686

-1.9334

0.2162

0.7077

0.6921

0.247

0.2087

-0.2556

-0.287

-0.8679

-0.5111

0.4348

0.4197

-0.2561

0.3993

-0.0814

-0.1018

-1.1509

-1.3765

1.1444

1.2913

-0.7051

-1.028

-2.7135

0.459

-0.2067

0.2448

-0.5281

-0.1876

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0388707900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

50.2366

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.951

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10922523 26 17967809436049362015

11769659 78 18338231566099459402

12932764 1 18339942440641856864

13571099 22 18333728022623025519

13581323 91 18272368663527167717

14144814 61 18410858771690456385

15375462 6 18413108389676754820

15442244 35 18266459806661928864

15536298 74 18412262831165277186

16945 1 18263376947824960952

17804303 29 18199470965449493682

18186145 218 17458059357333749579

19422 9 18411140208102158275

20559304 39 18411980277982924760

20645477 70 18411980269251020239

21501502 16 18342745078479687568

22445834 79 18336548218287441546

2255824 54 18186807976353697610

23402539 116 18130783495089274237

23463225 33 18411700941657464171

23559900 14 18343012264543264288

23598291 2 18264501606491361020

3312278 4 18265055923539515819

34934 24 18128250288780828581

474 4 17825111664660175508

6992083 37 18049170964316834888

7364860 26 18412825802693651360

74978 22 18338798892745920032

8030462 33 18262533562155478460

9709674 26 18411986861973097770

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

300.58

6.47

2.15

0.97

3.5

0.3

-0.31

1.89

0

-1.06

0.36

-0.38

-0.08

-0.72

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

635.41

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

167.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

10

11

14

5

15

9

13

4

7

3

12

6

8

2

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 0.45

17 0.71

2 -0.68

24 0.4

25 0.4

26 0.06

27 0.4

28 0.4

29 0.4

3 -0.68

4 -0.68

5 -0.57

6 -0.42

7 -0.66

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

12

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 donor

1 9 donor

5 1 10 11 12 13 rings

6 6 7 8 15 16 17 rings

17

4

3

1

0

0

0

0

1

3