51657808

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

-1

3

-1

5

1

1

2

3

4

5

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

11

12

12

9

10

18

19

7

20

21

8

10

11

9

13

14

12

15

16

17

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

10

8

11

2

1

9

5

12

8

15

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

-3.1073

-1.538

2.8086

3.2412

0.5669

-1.9251

-1.1135

0.1832

1.047

-0.6605

-2.0101

2.5077

0.065

0.641

0.8676

-1.3626

-0.3271

0.3498

1.2978

-2.2113

-2.7751

-0.2113

1.3719

1.2356

-0.7315

-1.3452

-0.0228

-0.1177

0.667

0.0798

-1.5323

0.3977

0.2088

1.7524

0.4943

0.5566

-2.1545

-2.0634

-1.5494

-2.0143

0.9412

-0.5764

0.6709

1.1861

-0.5999

0.4854

0.5602

-1.7842

-0.5839

-0.6796

0.4312

-0.2914

0.5355

0.0696

-0.581

-1.6646

1.4003

0.2708

-1.1899

1.5455

0.2816

-1.9482

-1.6882

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.04.04

03143C5000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

28.0485

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.928

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17967822656022015233

10857977 72 15864073203813437308

11062470 55 9583517603188007194

12423570 1 12993028862545802495

12716758 59 16271933679225011646

12932764 1 17676201390547919598

13024252 1 14201391694673682087

15775835 57 18114468958567332964

16945 1 17132115727685133945

17844478 74 17168148939888228332

20653085 51 17895457159920779901

20715346 28 17313377942101929420

21028194 46 18342178847292402560

23235685 24 18411702101271968035

23402539 116 15913037665229244057

29004967 10 16950284005121298568

3248919 1 18272363200766682198

369184 2 17240757402104834376

5084963 1 18040152933090905890

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

4.22

1.26

1.12

1.83

0.18

0.29

-0.44

-0.42

0.07

-0.13

-0.59

-0.13

-0.51

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

441.316

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.8

Conformer

RMSD

7

2011.04.04

0.6

Diverse Conformer

ID List

6

2011.04.04

1

5

4

8

2

6

3

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.9

10 0.5

11 0.91

12 0.91

18 0.45

19 0.45

2 -0.9

20 0.36

21 0.36

3 -0.9

4 -0.9

5 -0.91

6 -0.99

7 0.16

9 0.4

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 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1