68116665

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

16

8

8

8

8

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

6

6

7

7

8

8

8

9

9

9

10

10

12

12

13

13

13

15

15

15

7

10

11

12

27

14

28

14

7

9

11

8

16

11

12

17

10

14

18

13

19

15

20

21

22

23

24

25

26

1

1

2

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

6

8

16

1

1

8

7

11

12

17

1

1

9

6

10

14

18

1

1

10

1

9

13

19

1

1

12

3

8

15

20

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

0.4354

0.2351

3.4701

-2.8505

-2.8709

-0.3113

0.7879

1.7478

-1.5398

-1.1169

0.481

2.642

-2.1651

-2.4823

3.5377

0.9122

2.3129

-2.0166

-0.8388

2.0633

-2.4243

-3.0905

-1.8053

4.1778

4.2045

2.9504

4.0143

-3.4692

2.0971

-2.0869

1.0995

-0.4042

-1.7089

-0.3312

0.6016

-0.4082

0.3041

1.3864

-1.1721

0.01

2.4736

-0.7198

-1.141

0.7811

-0.9578

0.7503

0.9708

0.3463

2.9454

2.0793

3.2577

-1.4833

-0.8157

-1.9935

0.7991

-1.0652

0.2551

-0.5253

-0.1012

-1.2853

0.5839

0.9681

1.2832

0.64

0.527

-0.4618

0.2286

-0.5044

-0.6376

-0.0195

-0.9506

2.3543

1.4076

1.4095

-1.4374

-1.3717

0.3171

-1.0676

-1.3133

-0.1296

-1.7562

-1.3043

0.6468

-1.6628

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

040F60B900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

41.3247

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

44.713

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18118961391411921026

10353120 184 18261671562313993361

11206711 2 18410286995626799077

11769659 78 17275383218018364158

12138202 97 18117557314883545661

12491281 212 17313673633235825260

12524768 44 17979345683772936921

12897270 3 18408319973434961183

13299463 15 18271526398928655865

13380535 21 18195816163176415321

14614273 12 18263078829749732141

15775835 57 17605847914915910524

15906896 17 16053522141092388456

161256 15 18267579289661213265

16945 1 18186799192544054528

17834069 15 9511462221184830684

17844478 74 18337963371267103659

20361792 2 15697990808697044176

20653085 51 17896338942872155892

20871999 31 18338793404062715181

21501502 16 18191578653757780851

22802520 49 18270404862951237678

2334 1 18411979157007146496

23402539 116 18412258411965663596

23557571 272 18260551181297714244

23559900 14 18127688228772205106

2748010 2 18341036471865035056

353137 74 18260545649401111432

5084963 1 18202562903678494338

528886 8 18411700950241961881

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

284.08

4.84

2.26

1.07

2.11

0.59

0.03

-0.68

-1.56

-1.03

-0.25

-0.01

-0.02

0.56

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

579.421

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

167.2

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

8

3

4

9

6

5

10

2

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.45

10 0.23

11 0.58

12 0.28

14 0.66

2 -0.57

27 0.4

28 0.5

3 -0.68

4 -0.65

5 -0.57

6 -0.59

7 0.44

8 0.05

9 0.36

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

3 4 5 14 anion

4 6 7 8 11 rings

7 1 6 7 8 9 10 11 rings

15

5

4

1

0

0

0

0

1

2