71792

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

8

7

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

2

2

2

3

3

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

10

11

12

4

10

7

8

9

4

5

6

13

7

14

8

15

16

9

17

18

19

20

21

22

23

24

11

25

26

12

27

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

1

4

1

7

3

14

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

1.2386

-1.8182

-1.0647

-0.0336

-1.2548

-2.4031

-0.4924

-1.714

-2.7967

2.2253

3.5238

4.5898

-0.7421

0.0453

-2.0029

-0.3197

-2.3201

-3.1811

-0.5454

0.1839

-1.0185

-2.683

-3.793

-2.8882

1.9926

2.309

5.5355

-0.4625

1.1693

-1.1973

-0.1294

-1.142

-0.8123

1.2465

0.2676

0.6029

0.4929

0.13

-0.166

-2.1987

-0.1146

-1.881

-1.3948

-0.8447

-1.5289

1.9563

1.6917

0.6902

0.2124

0.5835

1.2642

1.503

0.523

-0.4287

0.2099

-0.4189

0.345

0.7527

-1.1809

0.9911

0.2374

-1.5866

0.5358

0.5726

0.0038

-0.4621

0.6486

1.8481

-1.4921

-1.694

2.0838

0.702

1.0725

-0.4982

-2.3225

-2.0984

0.0765

1.4065

0.2288

1.6657

-0.8755

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001187000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

31.5314

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 14576078517480937155

12932764 1 18342729733099466466

13024252 1 17821727243352005267

14144814 61 11458418038476287164

14577589 140 17275109439686221494

14993402 34 18060408110997645973

16945 1 18337658772218028873

18186145 218 17967531290300143768

200 152 12829491492759593235

20528008 55 7925624475972251818

20645464 45 17560812029904906847

20653085 51 17560792243212269897

23402539 116 13470407743346191673

369184 2 13045933590855720617

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

236.1

5.97

1.21

1.17

8.98

0.11

0.16

0.11

0.28

-0.54

0.14

-0.82

0.15

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

481.993

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

132.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.56

10 0.48

11 -0.2

12 -0.18

2 -0.81

27 0.18

4 0.28

7 0.27

8 0.27

9 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 12 hydrophobe

1 2 cation

8 2 3 4 5 6 7 8 9 rings

12

1

1

0

0

0

0

0

1

1