736

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

7

7

7

8

8

9

9

10

10

11

11

9

12

7

19

8

20

10

21

11

22

12

8

9

13

10

14

11

15

12

16

17

18

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

7

2

8

9

13

3

1

8

3

7

10

14

3

1

9

1

7

11

15

3

1

10

4

8

12

16

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

0.5112

0.9746

-1.5691

-2.8285

3.2231

-1.4505

0.5173

-1.0067

1.2163

-1.4177

2.6465

-0.8165

0.7866

-1.4304

1.2589

-1.0772

3.2505

2.6603

0.571

-2.5323

-3.0456

4.1312

-1.1302

2.4008

1.1898

-0.1681

-1.2642

-2.2654

1.324

1.226

0.0286

-0.0359

-0.0531

-1.2522

1.5607

2.11

-0.0509

-0.0007

0.785

-0.0662

3.2179

1.0975

-0.9302

-1.2967

-0.2578

0.6159

-1.3782

0.7086

0.1637

-0.2505

-0.2007

-0.0621

0.2361

0.6925

-0.2888

0.0216

-1.2375

0.4283

1.3309

1.7334

0.0718

-1.3837

0.2764

-1.2795

1.2724

-0.1826

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000002E000000003

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.7554

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.764

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 8785185222863463309

13024252 1 15864364509964929330

15310529 11 17385732382751772628

161256 15 18191865840951376268

16945 1 18413113878544492001

18185500 45 17188695780012007959

193761 8 18124315166497641745

21501502 16 18196655317928545344

23552423 10 17976264856423507126

2748010 2 18051139090024792399

369184 2 18342173337023480490

5084963 1 17967821530529742993

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

211.74

3.45

2.09

0.83

1.63

0.13

-0.12

-1.07

0.24

-0.09

-0.04

-0.3

0.21

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

427.896

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

122.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

30

17

38

25

1

19

12

4

6

7

34

10

14

15

24

37

39

35

29

32

28

31

9

2

21

16

36

18

33

5

26

22

11

23

20

8

27

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.43

10 0.34

11 0.28

12 0.66

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.57

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

6 1 7 8 9 10 12 rings

12

4

0

4

0

0

0

0

1

1