10290825

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

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

2

2

3

3

3

4

4

5

5

5

6

6

7

7

8

8

8

9

9

9

10

10

2

3

8

9

4

5

11

4

6

12

13

14

7

15

16

7

10

17

18

19

20

21

22

23

24

25

26

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

2

1

4

5

11

1

1

3

1

6

4

12

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

-1.1198

-0.838

0.0616

-0.4152

0.324

1.391

1.5682

-2.481

-0.8396

2.3488

-1.715

-0.0258

-1.2344

0.357

0.5935

0.0098

2.3936

1.8902

-3.2648

-2.5039

-2.7658

0.0947

-0.8642

-1.6287

2.1906

3.319

-0.3076

1.1218

-0.7459

0.4048

1.8259

-0.4515

0.9226

-0.9112

-0.472

-1.3869

1.7705

-1.7492

0.1448

0.9042

2.7306

2.1737

1.4189

0.8638

-0.4058

-1.9746

-0.84

-0.0909

-1.5355

0.0184

-2.3673

-1.1878

-0.229

0.3183

0.6924

1.6332

-0.3902

0.0772

-0.5181

0.0571

-1.7166

0.0757

0.4151

1.1233

2.3127

2.2281

0.1692

-1.3818

0.0102

-1.5646

-0.5186

-0.207

1.111

-2.1181

-1.9872

-2.3011

0.5122

-0.3673

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

009D068900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

39.1781

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 17324907171606239148

12423570 1 13319247223450215353

13024252 1 16735819735412669666

137420 1 13555439814582530441

14128692 85 18342737463518580462

15557651 10 16808117293404966253

16945 1 18191595361206864473

18185500 45 18201437051095484686

20653085 51 14491602149681128766

20653091 64 16626851836693946903

21040471 1 17255968299319410040

23552423 10 18261116244491265130

241688 4 18262516979413446784

29004967 10 18336261352926197427

369184 2 18191301568522580858

5084963 1 18128545872640775578

528886 8 18049155863063914481

68250623 7 18337124405419765825

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.8

2.52

1.56

1.28

0.16

0.43

-0.05

-1.15

-0.14

0.38

-0.09

-0.32

-0.01

-0.25

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

430.513

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

10 -0.3

25 0.15

26 0.15

3 0.12

6 -0.25

7 0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

3 1 8 9 hydrophobe

7 1 2 3 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1