53440002

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

7

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

2

-1

4

1

1

1

2

3

4

5

5

5

6

6

6

7

8

9

9

10

11

12

12

12

7

20

4

4

8

10

18

19

7

9

12

8

11

10

13

11

14

15

16

17

1

1

1

2

1

1

1

1

1

2

1

2

1

1

1

2

1

1

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

0.8681

2.7141

2.7148

2.1115

-2.2907

-1.2918

0.0985

0.6957

-2.0848

-1.4878

-0.0975

-1.9501

-3.1693

0.3661

-1.6663

-1.6572

-3.0425

-3.2987

-1.8591

1.8121

2.1324

-0.4493

-0.4476

-0.3909

-2.4493

1.1183

1.005

-0.2556

-0.0291

-1.2898

-1.4029

2.4588

0.0547

-2.3875

3.0211

3.027

2.379

-2.3673

-3.3639

1.907

0

-1.0978

1.0974

-0.0001

-0.0004

-0.0007

-0.0005

0.0003

-0.0001

0.0007

0.001

0.0002

-0.0002

0.0013

0.8959

-0.8888

-0.0061

0.0017

0.0024

0.0006

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

032F6E0200000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

46.826

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.602

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17473539153707357765

11206711 2 18409444752766887653

12423570 1 16547464455842611223

12524768 44 18053668258858231703

12716758 59 18269558226007635030

14128692 85 18266470977682000686

161256 15 18124321767857263372

16945 1 18410856542723709959

193761 8 18266458883286664741

20645476 183 17898029948410370350

20645477 70 17331114409273981175

20871998 184 18273213118580405111

20871998 22 18197224856283002254

21040471 1 18194402178005819013

22802520 49 17986406485648902614

2334 1 18050286165707744427

23552423 10 18044095884835729237

23559900 14 18055918693954102526

2748010 2 18194959871309601799

5084963 1 18131637776568248235

81228 2 18411417310944566867

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

219.38

3.46

2.46

0.74

1.89

0.1

0

-0.22

0

-1.97

0

0.41

-0.03

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

461.352

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.8

Conformer

RMSD

7

2011.09.13

0.4

Diverse Conformer

ID List

6

2011.09.13

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.53

10 0.1

11 -0.15

12 0.14

13 0.15

14 0.15

18 0.4

19 0.4

2 -0.52

20 0.45

3 -0.52

4 0.91

5 -0.9

6 -0.14

7 0.08

8 0.13

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 donor

1 2 acceptor

1 2 anion

1 3 acceptor

1 5 cation

1 5 donor

6 6 7 8 9 10 11 rings

12

0

0

0

0

0

0

0

1

18