17336

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

8

8

8

8

7

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

2

3

4

5

5

5

6

6

6

7

7

7

7

8

8

8

9

9

9

10

10

13

13

13

14

14

16

16

10

28

11

12

15

11

15

22

12

15

23

8

9

11

12

10

17

18

14

19

20

13

21

24

25

26

16

27

29

30

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

10

1

8

13

21

3

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

-2.3107

-0.8777

0.208

2.9336

1.0763

1.6182

-0.1413

-1.6151

0.5784

-2.3914

-0.052

0.5404

-3.8563

0.6046

1.9543

1.7306

-2.0808

-1.7274

0.0728

1.6001

-1.9714

1.2346

2.1761

-4.332

-4.4104

-3.9668

-0.3344

-2.8053

1.6889

2.7067

-1.5422

-1.4421

1.2238

-2.2381

-1.7754

-0.4441

0.3291

0.7377

1.3256

-0.2302

-1.0417

0.4133

0.176

2.6888

-1.5252

3.3445

0.7674

1.7392

1.3803

0.9831

-0.2652

-2.6303

-0.3174

0.154

-0.5284

1.1793

3.2155

-2.1383

4.3486

2.8961

0.1128

-1.8456

1.8645

0.5829

-0.6906

1.1631

-0.3621

-0.2244

-1.2885

0.6627

-1.0253

1

0.7531

-0.6813

0.3571

-0.3785

-1.2193

0.2057

-2.2615

-1.5016

1.673

-1.2167

2.003

-0.2336

1.383

1.1756

-0.5381

0.7007

0.0292

-0.5268

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000043B800000009

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

46.9267

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.741

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17616257326113176604

10922049 32 17759545629900153565

12592029 89 18191321565732217872

13024252 1 14999125700397367962

14817 1 12473076002575773208

15852999 172 16611647304600084098

16945 1 18336265729503153157

18534176 82 17615395966353544700

19837323 101 17257102986760982404

20511035 2 18201154442527177483

21524375 3 17837508692665006781

22344851 341 18051994789291438708

23419403 2 17983265197966031297

2748010 2 18123447424475156308

305870 269 18119818164077623277

430814 3 17977949316980357277

528862 383 18337111288294095293

68419 9 17769642428103270005

7364860 26 18336273439180705929

81228 2 17614856105954675245

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

295.83

3.68

2.99

1.42

3.47

1.06

0.01

-0.2

-1.05

-3.06

0.4

-0.05

-0.1

-0.69

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

610.37

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

166

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

9

12

15

21

10

4

14

1

3

18

5

22

20

2

11

13

17

7

6

19

16

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.68

10 0.28

11 0.57

12 0.57

14 -0.29

15 0.69

16 -0.3

2 -0.57

22 0.37

23 0.37

27 0.15

28 0.4

29 0.15

3 -0.57

30 0.15

4 -0.57

5 -0.49

6 -0.49

7 0.12

9 0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 1 donor

1 16 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

1 6 donor

6 5 6 7 11 12 15 rings

16

1

0

1

0

0

0

0

1

5