5826

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

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

1

2

2

2

3

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

2

19

20

3

5

11

4

12

13

6

7

14

15

16

8

17

9

18

10

21

10

22

23

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

2

1

5

3

11

2

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

-3.5842

-2.2228

-1.2239

0.217

-2.1704

0.9466

0.7835

2.2777

2.1147

2.8617

-2.005

-1.3385

-1.4586

-1.2236

-2.2995

-2.9621

0.4998

0.2135

-3.6538

-4.2422

2.8593

2.5699

3.8981

-0.4594

-0.1767

-0.4571

-0.2338

1.2731

-1.285

1.0181

-1.0789

1.2242

0.1756

-0.835

-1.4932

0.1668

1.4949

1.9795

1.4699

-2.2649

1.8408

-1.437

-0.3336

-1.8951

2.2007

0.3361

0.1201

-0.3441

0.7933

0.4014

-0.8263

-0.131

0.5807

-0.4933

0.2181

-0.3189

-1.194

1.1416

1.6674

-1.328

0.0012

-1.5589

-0.2729

1.0024

0.3999

-0.648

-0.912

0.355

-0.6011

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000016C200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

15.0909

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18410570691138388549

12932764 1 18334857203774281299

14325111 11 18410574002415794337

14390081 3 18114177523476995245

15310529 11 18342172254691702575

15775835 57 18200877390970922229

16945 1 18343872116943052378

17844478 74 18260559930562879761

19973954 147 18335700516213074557

20201158 50 18410857650566945915

21040471 1 18197498643811084914

21293036 1 18343029916900925372

22802520 49 18264204708176502693

23402539 116 17895462730598896479

23402655 69 18342732997269538037

29004967 10 18272373053226473906

5084963 1 18335424581612008065

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

200.81

4.73

1.37

0.85

2.24

0.14

0

0

0.73

-0.36

0.09

0.12

0.06

0.5

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

404.665

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

8

3

5

7

2

6

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.99

10 -0.15

17 0.15

18 0.15

19 0.36

2 0.27

20 0.36

21 0.15

22 0.15

23 0.15

3 0.14

4 -0.14

6 -0.15

7 -0.15

8 -0.15

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

3

1 1 cation

1 1 donor

6 4 6 7 8 9 10 rings

10

1

1

0

0

0

0

0

1

1