439251

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

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

5

6

6

7

7

8

8

8

9

9

9

6

20

7

21

10

22

10

6

7

8

9

10

11

12

13

14

15

16

17

18

19

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

10

5

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

-0.6069

2.5906

-2.3742

-1.9918

0.8057

-0.6105

1.2652

0.8253

1.8059

-1.7094

-0.8866

1.2577

0.6084

0.2293

1.842

0.4176

2.8097

1.8894

1.4891

-1.4515

2.5704

-3.0855

-1.8753

0.3111

1.123

-0.2216

0.1104

-0.4842

-0.1503

1.6217

-0.5676

0.1327

-0.3961

-1.2213

0.3438

2.182

2.0289

1.8272

-0.1373

-1.6417

-0.4446

-2.2485

1.2826

1.509

-0.3298

1.2966

-0.4487

1.3361

-0.3979

-0.6503

1.0593

-0.6994

-1.3642

0.1983

-1.708

1.2867

1.7828

0.0289

-0.6744

-1.6957

-1.2749

-1.1652

-2.4063

-0.6354

1.2947

0.1056

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B3D300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.3772

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.662

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

137420 1 14250566308586003223

14128692 85 15791734079349306970

20653085 51 14548201842692707995

21040471 1 18341898484680625119

21922407 69 17753600549064072578

24536 1 18058456563235268223

29004967 10 18265076676831922726

5084963 1 18130522876325916839

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

182.32

2.99

1.34

1.33

0.45

0.29

0.32

-0.12

-0.75

0.02

-0.21

-0.48

-0.25

-0.33

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

346.802

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

111.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

9

12

16

8

15

11

13

2

14

6

5

3

4

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.68

10 0.66

2 -0.68

20 0.4

21 0.4

22 0.5

3 -0.65

4 -0.57

6 0.34

7 0.28

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

8

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

3 3 4 10 anion

3 5 8 9 hydrophobe

10

1

1

0

0

0

0

0

1

1