22851226

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

-1

1

2

3

3

3

3

4

4

5

5

5

6

6

7

7

9

9

10

10

11

8

8

4

5

8

12

6

7

13

14

15

9

16

10

17

11

18

11

19

20

1

2

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

3

4

5

8

12

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

1.9475

2.8122

1.1822

-0.2529

1.5555

-0.9571

-0.8909

2.0727

-2.2992

-2.2328

-2.9371

1.3581

1.598

2.5572

0.8582

-0.4725

-0.3727

-2.8474

-2.7288

-3.9817

-0.3093

1.3347

-0.1664

-0.0475

-1.5815

1.1232

-1.1073

0.3416

1.2342

-0.9963

0.1745

0.4894

-2.3011

-1.5683

-1.9552

1.9578

-2.027

2.146

-1.8195

0.2615

-1.4785

-0.1522

0.7601

0.3711

1.2258

0.6523

-0.2737

-0.4

0.2888

-0.6375

-0.3563

1.625

0.4015

1.6713

1.9834

1.1521

-0.5253

0.5069

-1.1434

-0.6406

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

015CAE9A00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.545

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.427

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12326174 3 16733250245494944770

12423570 1 16117096388826005858

12524768 44 17774428507930242697

12716758 59 18202569462067311303

12897270 3 17917719049279136348

12932764 1 18261397702351384141

15310529 11 18040992921689073217

15775835 57 18261114049578458133

16945 1 17774993579760915051

20201158 50 17060063622588926550

20645464 45 16701435923663435051

20645476 183 18334856108768741079

20653085 51 18268168516213871865

21028194 46 17313387876187192040

21040471 1 17914609463055377265

22802520 49 17916889935680509519

23552423 10 18337382726159471891

2748010 2 17551210192902866187

29004967 10 15267050450220394099

3248919 1 17632290142866123385

369184 2 12540694859777633205

5084963 1 18115857499987540859

7364860 26 18341043017774885370

8030462 33 18334011674979363067

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

214.64

4.15

1.46

1.08

0.3

0.08

-0.08

-0.72

-0.7

-0.11

0.22

-0.48

0.2

-0.66

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

443.905

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

122.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

4

3

5

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.9

10 -0.15

11 -0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.9

20 0.15

3 0.04

4 -0.14

6 -0.15

7 -0.15

8 0.91

9 -0.15

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

1 5 hydrophobe

3 1 2 8 anion

6 4 6 7 9 10 11 rings

11

1

1

0

0

0

0

0

1

1