6857442

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

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

6

6

6

7

7

8

8

9

9

9

10

5

19

7

21

8

22

10

6

7

11

8

12

13

9

14

10

15

16

17

18

20

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

6

7

11

1

1

7

2

9

5

14

2

1

8

3

6

10

15

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

1.1516

2.4148

-1.8252

-3.7719

0.9643

-0.2861

2.2199

-1.5797

3.4836

-2.7714

0.8088

-0.1263

-0.4276

2.0623

-1.4916

3.7328

4.3396

3.3729

1.3226

-2.6984

3.1899

-1.8376

1.0019

-1.4535

1.3849

-0.507

0.4197

-0.4805

-0.3724

0.2298

0.4799

-0.7028

1.2397

-1.3181

-0.9167

-0.8046

0.5582

0.846

-0.116

1.3359

0.2796

-1.5954

-1.9566

1.118

-1.1584

-0.3741

0.4436

0.3968

0.1297

0.0882

0.5357

-0.3324

0.5564

-0.2855

0.8395

-0.6027

1.0857

1.5308

-1.374

-0.4454

0.8914

1.2287

-1.7868

-0.9309

-0.0712

1.3786

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0068A2E200000003

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

11.6571

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.534

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 18187358852963879450

11062470 55 18410288137903334003

12932764 1 16916773085503409760

14325111 11 18341891861751312306

15310529 11 17917705790540812246

15775835 57 17632576080161062191

177051 138 18411138047844598807

20201158 50 18186518825806329067

20645477 70 18200303317226804015

20711985 327 17603866689557336348

21293036 1 16877664573547578022

23552423 10 18334580092268039519

29004967 10 17022902311761747336

3248919 1 18040160616708257674

5084963 1 18186800279355402885

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

182.32

5.76

1.15

0.81

1.22

0

0.1

-0.75

-0.94

-0.14

0.08

-0.17

0.1

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

338.21

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

114.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

16

2

11

13

17

12

6

9

15

7

5

14

8

1

10

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.68

10 0.45

19 0.4

2 -0.68

20 0.06

21 0.4

22 0.4

3 -0.68

4 -0.57

5 0.28

7 0.28

8 0.34

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

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

10

3

3

0

0

0

0

0

1

4