5742517

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

30

31

16

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

7

7

9

9

9

10

11

12

12

12

13

14

14

15

15

16

16

18

18

18

8

10

13

31

17

5

7

8

11

19

8

18

10

12

11

13

14

20

21

22

23

24

15

16

25

17

26

17

27

28

29

30

1

1

1

1

2

1

1

1

1

1

2

1

2

1

2

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

9

13

14

11

21

5

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

30

31

4.535

-2.0281

-5.5341

2.0735

0.7569

2.553

2.7801

2.8538

-1.5528

4.0875

-0.2309

2.0998

-2.5267

-2.0293

-3.84

-3.3334

-4.3364

3.672

0.5209

4.8033

0.1582

2.8035

1.6418

1.3187

-1.3441

-4.5771

-3.6913

4.0804

3.2877

4.4527

-2.7774

0.3022

-0.0155

0.2549

-0.3564

-0.2514

2.0328

-1.5508

0.783

-0.0625

-1.3851

-0.1685

-2.8736

0.0198

-0.0288

0.1247

0.0751

0.1595

2.9404

-0.2383

-2.1778

-0.196

-3.7016

-2.9861

-2.9731

-0.0867

0.187

0.1004

2.8871

3.9627

2.8515

0.0471

0.2146

2.499

-0.689

-0.2872

-0.5649

-0.2347

-0.1152

-0.1468

0.1261

0.155

0.3521

-0.2304

1.2132

-1.2516

0.9581

-1.5363

-0.4434

-0.0188

-1.5492

0.3211

1.3661

-0.0943

-1.2184

0.5302

-2.0889

1.7507

-2.5591

0.9969

-0.1196

-0.7827

3.1164

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00579FB500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

51.0805

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10366900 7 18041006102722210566

11471102 20 18409731751203298862

11615757 297 18343867714300919542

12236239 1 17703789206308401871

13134695 92 18334571296939726678

14386348 63 17603310327545728534

15375358 24 17749392550518989098

16752209 62 15213022678272767377

1813 80 17843134601997009606

18186145 218 18413394245757354478

200 152 18272083877415573415

20157964 124 18410852162141969885

20279233 1 17748832890499986498

204376 136 18338237192996967718

20600515 1 16081366422683467885

20645477 56 17894629258225499599

20645477 70 18335980891873310310

21065201 7 16226046682352352635

21639500 275 18411696621231373444

2255824 54 18343023281276972222

23048698 100 18201721747181629135

23402539 116 15194991722996921629

23532345 1 18410012151995145268

23557571 272 17167866365584447989

23559900 14 16950286187154718938

23598291 2 17773894033546722688

3060560 45 18341898489730187606

312423 11 17775019954669867603

4409770 3 15680304859200867750

474 4 18341894134258510320

495365 180 18113891671870548970

602551 16 16081376284102043424

633830 44 18058468623978481452

7615 1 17775008955263949480

77492 1 17703793612876217199

8272917 22 18413108338305881262

9971528 1 18131069304078084102

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

347.6

10.41

2.1

1.31

4.55

0.23

-0.51

1.67

0.73

-4.25

0.19

1.74

0.02

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

719.857

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

201.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

24

21

12

3

25

20

17

26

9

18

16

11

19

22

23

8

15

13

7

6

14

5

4

10

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

24

1 -0.24

10 -0.05

11 -0.05

12 0.14

13 0.08

14 -0.15

15 -0.14

16 -0.14

17 0.54

18 0.25

19 0.4

2 -0.53

20 0.15

21 0.15

25 0.15

26 0.15

27 0.15

3 -0.57

31 0.45

4 -0.15

5 -0.5

6 -0.7

7 -0.04

8 0.64

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 2 donor

1 3 acceptor

1 5 donor

3 4 6 8 cation

5 1 4 7 8 10 rings

6 9 13 14 15 16 17 rings

18

0

0

0

1

1

0

0

1

12