54496095

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

21

11

12

22

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

10

8

11

2

1

9

5

8

12

15

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

-1.7111

-1.5399

2.7808

2.4202

0.5771

-2.4041

-1.2027

0.0437

1.1837

-0.8294

-1.4966

2.1782

0.2057

-0.0365

1.7115

-1.43

-0.9059

0.6074

-2.606

-3.2099

-1.9048

3.437

1.7234

1.2291

0.4757

0.8351

-1.1026

-0.9273

-0.5074

-0.5312

-0.8784

-1.4334

0.8883

0.2288

0.4025

-1.3358

-1.7844

-1.2915

-2.4891

-0.2397

-0.2924

-0.9088

2.6385

1.2019

-0.8165

1.4021

-1.2373

0.9845

1.1318

-0.9622

-0.2557

-1.1403

-0.1808

0.8937

0.2293

-0.0485

-1.6892

-1.8839

-0.4994

1.7982

0.6041

1.6767

-1.7332

-0.3388

-0.5209

-1.1717

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

033F8B5F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.9759

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.932

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 10159433053595694691

12897270 3 17847057804722043455

13024252 1 18041558160380203735

15310529 11 14117248316094325858

15557651 10 17835273076023965317

15775835 57 18337390435472689820

16945 1 18263356044103041383

19837323 101 17346320336835484745

20653085 51 17774738497163157008

21028194 46 18410007715441530598

21040471 1 18187083910395185590

21922407 69 17603308171630161288

22802520 49 16916797227514762492

369184 2 14779539119083254655

5084963 1 18408602539528530966

54338 74 17968937620826272789

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

3.33

1.49

1.3

1.57

0.17

0.07

0.92

-0.47

-0.65

0.19

-0.03

0.04

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

440.715

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.4

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

1

7

2

5

4

6

3

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.65

10 0.27

11 0.66

12 0.66

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

22 0.5

3 -0.65

4 -0.57

5 -0.9

6 -0.99

7 0.33

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

1

1

0

0

0

0

1

1