12734

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

7

7

6

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

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

3

9

4

9

5

6

10

7

8

11

12

13

14

15

16

17

18

19

20

21

22

23

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

1.1731

-1.1737

1.7909

-1.7908

3.0911

2.0231

-3.0909

-2.0231

0.0002

1.1481

-1.1485

3.5813

2.903

3.789

2.5095

1.08

2.6605

-3.5812

-2.9029

-3.7888

-2.5096

-1.0799

-2.6602

0.0394

-0.0397

0.0605

-0.0604

0.8476

-1.3712

-0.8474

1.3715

-0.0002

0.5656

-0.5651

0.886

1.876

0.3974

-1.3911

-1.9216

-1.916

-0.8855

-1.876

-0.3975

1.3917

1.922

1.9161

0.9742

0.9724

-0.3559

-0.3558

-0.2841

-0.8154

-0.2841

-0.8149

0.9635

-1.0913

-1.0919

-1.2623

0.0431

0.4306

-1.7964

-0.8989

-0.1099

-1.2622

0.0427

0.4308

-1.7957

-0.8985

-0.109

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000031BE00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

6.4924

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.412

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18411980294893742604

12932764 1 18261120616672929554

14390081 3 17458061560182584357

15310529 11 18343581832703555175

20651381 17 15719665545575923803

20653085 51 18189623730763440753

21028194 46 15430037668702153337

21040471 1 16008756800914862034

230 275 16008750186696880956

23402539 116 17968927712262802862

23552423 10 17915754088729863246

29004967 10 17274813679632473275

3248919 1 18201147759246620713

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

175.25

4.8

1.21

1.08

0

0

0.15

0

-1.24

0

-0.39

0

0

0.35

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

324.058

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

111.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

5

1 -0.55

2 -0.55

3 0.25

4 0.25

9 0.6

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

3 1 2 9 cation

3 3 5 6 hydrophobe

3 4 7 8 hydrophobe

9

0

0

0

0

0

0

0

1

1