3083591

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

32

33

34

8

7

7

6

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

1

1

1

1

-1

2

1

1

2

2

2

2

3

3

3

4

4

4

5

5

5

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13

13

14

14

15

16

15

4

6

7

8

11

12

31

5

17

18

9

19

20

21

22

23

24

25

26

27

28

29

10

11

12

13

30

14

15

32

16

33

16

34

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

2

1

2

1

1

1

2

5

10

1

2

3

4

5

6

7

8

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20

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34

2.9995

-3.5929

1.5936

-2.2509

-1.4189

-4.4089

-4.3473

-3.3648

-0.0442

1.1127

0.2544

2.1435

1.4089

3.4612

2.7225

3.7314

-1.7459

-2.447

-1.2745

-1.9115

-4.5607

-5.3708

-3.8524

-3.8812

-5.3711

-4.3583

-2.9945

-2.6622

-4.328

-0.3462

2.1052

0.6138

4.2469

4.7558

-2.812

-0.438

2.396

0.1407

0.4996

-0.7867

0.5885

-1.6943

1.0241

0.2424

2.333

1.1342

-1.1323

0.718

-1.563

-0.6503

-0.6102

1.0234

-0.357

1.2755

0.1269

-1.1988

-1.5261

0.6933

0.2253

1.5399

-1.4317

-2.3439

-2.2027

3.2315

3.2456

-1.8376

1.4281

-0.9801

-0.1154

0.1495

0.16

0.5739

-0.6526

1.386

-0.6833

-0.6785

-0.3184

-0.1686

-0.1174

0.1357

-0.2563

0.3574

-0.037

0.265

1.1939

1.1951

-1.3179

-1.2497

1.9684

1.0667

1.9695

-1.666

-0.8196

-0.1434

-1.6722

-0.148

-0.7918

-0.1414

0.3549

-0.4911

0.5925

0.4368

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

002F0D4700000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

47.616

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.464

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10618630 7 18337107869684705116

11471102 20 18411131454916760340

11578080 2 17344029006380860033

116883 192 18263076626358078749

11796584 16 16805590431095715402

12032990 46 18409450245934924852

12251169 10 18272374191487674831

12553582 1 18412266103593052118

13140716 1 18124304159155981760

13296908 3 18186521025235382933

13583140 156 14045164191964244039

14251717 144 18411133670940504439

14252887 29 18410294705187898202

14790565 3 17977103792945481108

15375462 189 18413110575661926306

15442244 35 18341334379634526921

15475509 84 17701546108288909136

15501101 241 18335419105623963220

16945 1 18341317947427158636

17834074 16 18335136479790864621

200 152 18130779088700689845

20281475 54 18335989700682273405

20645477 70 18336537287827762455

20871998 22 18340208484006489564

21501925 9 18411975849782069192

221490 88 18335425724099903459

22485316 2 18410569583042068423

2255824 54 18193842767290566356

23402539 116 16805595958797726588

23557571 272 17386275515578813700

23559900 14 18190733129722124966

2748010 2 18125143949837584772

2871803 45 18262234413615250006

33824 294 18409726292062638322

581208 293 18338794615042798288

83771 10 18408887317161057812

9709674 26 18262238936395381787

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

313.44

8.22

2.36

0.87

6.5

0.19

0.13

3.19

1.1

-1.75

-0.16

0.82

0.1

0.36

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

661.866

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

180.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.83

11 -0.3

12 -0.15

13 -0.15

14 -0.15

15 -0.17

16 -0.15

2 -1.01

3 0.03

30 0.15

31 0.27

32 0.15

33 0.15

34 0.15

4 0.5

5 0.18

6 0.5

7 0.5

8 0.5

9 -0.18

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 cation

1 3 cation

1 3 donor

5 3 9 10 11 12 rings

6 10 12 13 14 15 16 rings

16

0

0

0

0

0

0

0

1

1