57090680

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

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

5

5

5

6

7

7

8

8

8

9

9

9

10

10

11

11

11

12

13

13

15

15

10

12

9

24

13

25

14

6

12

14

15

14

16

16

27

28

10

11

17

13

18

12

19

20

21

22

23

16

26

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

1

9

2

10

11

17

3

1

10

1

9

13

18

1

1

12

1

5

11

21

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

22

23

24

25

26

27

28

1.5871

1.4026

3.6792

-1.9582

-0.6185

-0.4947

-3.0129

-3.995

2.1268

2.6755

1.159

0.6028

3.2205

-1.875

-1.5741

-2.925

2.9138

3.442

0.3825

1.7209

0.4342

2.4413

4.0527

1.0328

4.025

-1.5423

-3.8815

-4.9448

0.3125

-0.3893

-1.4939

2.2791

0.4609

-0.8662

0.3253

-1.7635

0.6427

0.1904

1.7292

1.1983

-1.2248

1.0782

-1.5447

-0.9342

0.9935

0.8948

1.9463

2.6507

2.0168

-1.959

-1.3493

-0.0124

-2.4027

-2.6189

-2.7477

-1.4136

-1.0036

1.9357

-1.4338

-0.6629

-0.2727

0.0226

-0.2125

0.2675

1.2782

-0.0688

0.8615

-0.4524

-0.1187

-0.3955

0.1874

0.0679

1.9519

-0.4168

1.6016

0.6657

-1.1601

0.1094

0.5807

2.7523

-1.436

0.4273

0.4863

0.2016

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

0367227800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

41.8369

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.884

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10618630 7 18334292119269528191

10922523 26 18342735212992432862

12032990 46 18263085564764951763

12932764 1 17418088870768263893

13296908 3 18410005546235100308

14252887 29 18193280917022502043

15219456 202 18201993348360959168

15848700 24 18266450091799489223

16752209 62 18114168727737446455

16945 1 18188759566137119201

17804303 29 18412268315490335127

19049666 15 18201148841652414328

19422 9 17676769769181780114

20510252 161 18411978079128773281

20645477 70 18272359914990237015

20715346 28 18200860838283248080

20871999 31 18334868177547357900

22802520 49 18271803484538642680

232386 152 17969197019902957074

23526113 38 17915168023604995628

23559900 14 18125998266430970006

2748010 2 18339908368566038524

31174 14 17916863663550221649

3286 77 17418095451069624355

53748568 43 17241047583048929720

7364860 26 18194123151393160468

77492 1 16950842514136610076

8030462 33 17240195538852128521

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

285.87

5.85

1.97

1.15

1.33

0.24

-0.28

-3.04

0.58

0.53

0.2

-0.93

-0.02

1.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

600.609

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

159.4

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

14

5

11

12

7

15

8

18

16

9

2

17

4

13

3

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.56

10 0.28

12 0.58

13 0.28

14 0.84

15 0.39

16 0.5

2 -0.68

24 0.4

25 0.4

26 0.06

27 0.4

28 0.4

3 -0.68

4 -0.57

5 -0.3

6 -0.51

7 -0.66

8 -0.85

9 0.28

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

11

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 6 acceptor

1 7 donor

1 8 donor

5 1 9 10 11 12 rings

6 5 6 7 14 15 16 rings

16

3

2

1

0

0

0

0

1

3