21691644

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

17

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

8

8

9

9

9

10

10

11

11

12

4

13

24

13

5

6

14

7

8

9

15

16

10

13

11

17

18

19

20

12

21

12

22

23

1

1

1

2

1

1

1

1

2

1

1

1

2

1

1

1

1

1

1

1

1

2

1

1

4

1

5

6

14

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

2.1892

-1.1308

-0.2413

1.5837

0.1972

2.6131

-0.89

0

2.2228

-2.1747

-1.2846

-2.3719

-0.7126

1.6206

3.5911

2.7477

0.8301

1.3022

2.0766

3.0147

-3.0326

-1.4386

-3.3722

-1.0075

0.4799

-2.4611

-2.4351

-0.0352

0.4856

0.3831

-0.3817

1.8641

-0.087

0.1294

2.3754

1.508

-1.8254

-1.1248

-0.0485

1.4713

2.5604

0.3932

-1.1717

0.1615

-0.5334

3.4487

1.9062

-3.4324

2.0062

-0.9632

1.1284

0.3894

0.191

-0.6826

0.0859

0.1111

-2.0788

-0.0991

-0.0738

-0.179

0.1645

0.4284

-0.4341

-0.6999

0.1922

-2.424

-2.1005

-2.7927

-0.1793

-0.1352

-0.322

-0.9017

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

014AFCFC00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

35.1872

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.429

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17976256841956510638

12423570 1 12073489854690263251

12524768 44 18053947534895946353

12716758 59 18338529577069388452

13538477 17 17894910775671893882

13898156 1 17894904161686151440

14181834 199 17255374056518944653

14761567 1 17245537146728659754

14817 1 14609623796430785028

15207287 21 17631440190561008206

16945 1 18270668865906217969

19837323 101 18119278127843135452

20511035 2 17759508985470935563

20645476 183 17603877701320518678

20711985 344 18265619959961374830

21040471 1 18338228267532888640

21061003 4 16701203978803242164

22802520 49 18198648612514369846

23211744 41 17772721971205029272

23552423 10 17685783419498622013

23559900 14 18200315404256233158

2748010 2 18267579118131286685

430814 3 17459776768515450980

5084963 1 18199753548380041200

576247 118 17543951195334723270

68419 9 17822288037226595352

7364860 26 17407663031125781505

81228 2 18267865158584295787

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

257.67

3.31

2.51

1.49

0.68

1.25

0.04

-1.21

0.51

-1.36

-0.12

1.56

0.08

0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

522.274

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

151.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

3

17

7

13

6

4

14

15

18

16

10

5

2

11

9

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.29

10 -0.15

11 -0.15

12 -0.15

13 0.63

17 0.15

2 -0.65

21 0.15

22 0.15

23 0.15

24 0.5

3 -0.57

4 0.43

5 -0.14

7 0.09

8 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 acceptor

1 9 hydrophobe

3 2 3 13 anion

6 5 7 8 10 11 12 rings

13

1

0

1

0

0

0

0

1

1