68467066

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

17

8

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

4

5

5

6

6

6

7

9

9

10

10

10

11

11

12

13

12

8

7

8

17

5

6

8

14

7

9

10

15

16

11

12

18

19

20

21

13

22

13

23

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

2

1

1

1

1

2

1

1

1

4

5

6

8

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

-3.9621

3.3509

1.2352

1.3146

-0.0849

1.7851

-0.0696

2.1372

-1.2776

1.6637

-1.2157

-2.454

-2.4229

1.4044

2.8319

1.1997

1.4882

-1.2929

0.6272

2.0413

2.2551

-1.1885

-3.3432

-1.0887

0.7096

1.5532

-0.6352

-0.2205

-1.8759

1.0747

0.6005

-0.9076

-1.7117

1.7292

-0.2674

1.0397

-0.7555

-2.0844

-2.7485

2.4722

-1.9139

-1.584

-2.6142

-0.8717

2.7363

1.5293

0.2558

0.411

-0.1619

0.7385

0.3841

-0.0009

-0.1291

0.3239

0.5149

-1.5066

-0.5336

0.1119

-0.408

1.8239

0.2507

0.3121

-0.5051

0.921

-1.8323

-2.0003

-1.8831

-0.9336

-0.7185

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0414B97A00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.1692

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.461

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

107287 299 18202281407395817034

12423570 1 14938870045249922940

12524768 44 18338796697943564413

13380535 76 18335980973198062202

14115302 16 16298389097399988955

14252887 29 18338248153796095251

15219456 202 18341611473422452478

161256 15 18410582755532802343

16945 1 18335691801602845312

17990270 104 18411135796980827998

19973954 147 18337388227880475289

20201158 50 18334855047742799395

20588541 1 18336549429425923651

20645477 70 18271801286106478143

20871998 22 18408893931880270035

21501502 16 18337673001318047424

22802520 49 18196657280818251047

2334 1 18336262353832964361

23402539 116 18189319316371579459

23419403 2 14360613038960319105

23552423 10 18114465552484083347

23559900 14 17546157507873125714

2748010 2 18336260124750244981

7364860 26 18343585161366733776

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

258.55

4.86

1.94

0.93

2.42

0.06

-0.23

1.06

0.3

-0.33

-0.4

-0.31

0.28

0.69

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

547.878

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

148.1

Conformer

RMSD

7

2012.05.21

0.4

Diverse Conformer

ID List

6

2012.05.21

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.18

11 -0.15

12 0.18

13 -0.15

17 0.37

18 0.15

2 -0.57

22 0.15

23 0.15

3 -0.55

4 0.2

5 -0.14

7 0.12

8 0.57

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 10 hydrophobe

1 2 acceptor

1 3 donor

5 3 4 5 7 8 rings

6 5 7 9 11 12 13 rings

13

1

0

1

0

0

0

0

1

3