8087

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

5

5

5

6

6

7

7

8

8

8

9

9

9

6

7

4

22

5

23

6

8

10

7

9

11

12

13

14

15

16

17

18

19

20

21

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

2

6

8

10

3

1

5

3

7

9

11

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

0.0013

-2.4807

2.4812

-2.3819

2.3817

-1.1677

1.1669

-3.6637

3.663

-2.2507

2.2511

-1.0793

-1.2593

1.0792

1.2592

-3.638

-4.5282

-3.8301

3.6368

4.5279

3.8289

-2.6066

2.6065

0.1103

0.9923

0.9928

0.2214

0.2214

-0.691

-0.69

-0.5781

-0.5791

0.9267

0.9264

-1.3201

-1.3331

-1.3198

-1.3322

-1.1696

0.0934

-1.2533

-1.1711

0.0917

-1.254

0.3786

0.3793

-0.0002

-0.9431

0.9428

0.2534

-0.2534

0.1349

-0.1346

0.4311

-0.4307

1.0805

-1.0809

1.0282

-0.7496

-1.0274

0.7498

1.3511

0.4713

-0.4156

-1.3506

-0.4714

0.4162

-1.687

1.687

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00001F9700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.3814

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.38

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18040715896198299865

11062470 55 9007057946090765963

12932764 1 18410568487593559110

14325111 11 18260550008719005342

14390081 3 18410569578683927481

5460574 1 10375871866078588819

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

167.61

6.69

0.96

0.8

0

0.05

0

-0.37

0

0

0

0

0.15

0.6

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

300.697

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

109.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

34

9

28

30

32

14

23

29

11

21

20

2

26

6

33

31

5

13

22

16

24

18

3

17

15

4

19

8

10

27

7

25

12

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.56

2 -0.68

22 0.4

23 0.4

3 -0.68

4 0.28

5 0.28

6 0.28

7 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

9

2

0

2

0

0

0

0

1

1