3608

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

8

8

8

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

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

8

8

8

9

9

9

10

10

10

11

11

11

12

14

14

14

17

17

17

13

15

16

13

16

17

15

16

30

7

13

14

15

8

12

9

18

19

10

20

21

11

22

23

12

24

25

26

27

28

29

31

32

33

2

2

2

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

7

13

14

15

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

31

32

33

0.4371

0.0207

3.6854

2.0802

1.8328

0.0895

-1.2605

-1.2823

-2.6835

-3.7047

-3.7454

-2.3838

0.8681

-0.0255

0.6212

2.61

2.8405

-0.6551

-0.867

-2.9801

-2.67

-3.4442

-4.6995

-4.2751

-4.318

-2.3937

-0.4187

0.9736

-0.6224

2.2028

3.7865

2.2308

3.0413

-2.0761

2.6311

0.3747

-0.8819

1.4403

0.2871

0.0633

-0.1044

0

-0.766

-0.2433

0.0138

-0.9992

0.5153

1.557

0.3034

-2.115

0.6394

-1.0888

1.0551

-0.3845

-1.8321

-0.6832

-0.9695

0.6911

0.1502

-0.355

0.6977

1.399

2.2964

-1.9506

-2.8202

-2.5553

1.0377

0.2825

-1.2206

-0.0842

-0.4392

0.836

0.214

-1.2853

-1.8932

-1.0607

0.3754

0.9509

0.6114

2.3499

0.2113

-0.6192

-0.2666

-1.7873

-1.5352

-1.9522

-2.9194

-1.0569

-1.5126

1.0026

0.4132

2.0257

2.8895

2.7689

2.607

-0.8435

-0.7874

-0.8408

0.7155

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000E1800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

30.3333

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

10498660 4 15864056655921690039

11578080 2 17773010008797174080

12138202 97 17241338000205722746

13299463 15 17604151419612737935

14617773 55 18127705833109642848

14817 1 15697163911291128960

15375462 189 17775288269856363699

16945 1 18341331183920045096

18186145 218 18334860566601772884

19422 9 18201725024574186711

200 152 18336832996373629614

20361792 2 18130211688675684287

22112679 90 17987523615010701408

22802520 49 17024021567174796063

23114952 82 17604161328482390830

232386 152 16487254413058049405

23402539 116 18340209601024969286

23419403 2 17339852176422992578

23526113 38 17749400277349543928

23559900 14 16515402963665859568

25 1 18261115213556526860

2748010 2 17833008396057098528

3060560 45 18117538812269962231

3323516 105 18262804080844826671

528886 8 18408608084173087224

7364860 26 15768350898473214185

74978 22 16629950157719148445

77492 1 17917440816986708569

81228 2 16747306195864910971

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

322.28

5.4

1.83

1.64

1.61

0.32

-0.23

-2.05

2.02

-1.08

-0.17

0.37

0.05

-0.67

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

681.664

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

178.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

4

2

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.57

11 0.14

12 -0.29

13 0.57

15 0.57

16 0.69

17 0.3

2 -0.57

26 0.15

3 -0.57

30 0.37

4 -0.42

5 -0.49

6 0.26

7 -0.28

8 0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 5 donor

6 4 5 6 13 15 16 rings

6 7 8 9 10 11 12 rings

17

1

0

1

0

0

0

0

1

3