11732527

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

8

8

8

8

8

8

8

8

8

8

8

8

8

8

7

7

7

7

7

7

7

6

6

6

6

6

6

6

6

1

1

-1

3

-1

4

-1

5

-1

9

-1

10

-1

11

-1

15

1

16

1

17

1

18

1

19

1

20

1

21

1

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

22

22

23

23

24

24

25

25

26

27

28

29

15

15

16

17

18

16

17

18

19

20

21

19

20

21

22

23

24

25

26

27

28

23

24

25

26

27

26

28

27

28

29

29

29

30

1

2

1

1

1

2

2

2

1

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

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

21

22

23

24

25

26

27

28

29

30

1.1392

-1.0627

3.1975

-0.9796

-2.1997

3.2203

-2.2725

-0.9033

1.8455

1.9012

-2.8367

1.2325

1.313

-3.5728

0.0321

2.6151

-1.3248

-1.2659

1.2538

1.311

-2.6132

0.0136

1.2555

-0.6385

-0.6107

0.6033

0.6311

-1.263

-0.0211

-0.0322

-0.0135

0.017

-1.1406

-2.7599

2.8006

1.0615

-2.7353

2.778

-2.2246

2.1756

0.0339

-3.3367

3.3048

0.0424

0.0004

-0.0337

-2.2408

2.2746

-2.2667

2.233

0.0321

0.0001

-0.0161

-1.0776

1.0934

-1.094

1.0772

0.0157

-0.0006

-0.0008

3.0605

3.0817

0.7695

1.7216

-0.0586

0.7643

-0.0609

1.7215

-2.4006

-2.4019

-2.4788

-0.6014

-0.6051

-0.4032

2.4448

0.567

0.6187

0.6171

-1.2804

-1.2816

-1.231

1.0091

0.1064

0.1314

0.1306

-0.7714

-0.7722

-0.7472

-1.65

-2.7337

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B3062F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

161.2643

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

112.239

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 18193826261604133922

11578080 2 15938415582956232356

12423570 1 18041279954132022887

13140716 1 18266458891723118403

16945 1 17896297264055666124

20600515 1 17758629543688542985

20691752 17 17829322489045553439

21330990 113 16897716483162281692

22344851 341 17696178219417691971

23419403 2 17833522945717898165

2748010 2 18052256494502206477

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

479.77

3.42

3.39

2.53

0.27

0

1.03

0

-0.76

-0.15

-0.49

-0.11

0

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1107.28

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

254

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

28

1 -0.52

10 -0.52

11 -0.52

12 -0.52

13 -0.52

14 -0.52

15 0.8

16 0.8

17 0.8

18 0.8

19 0.8

2 -0.52

20 0.8

21 0.8

22 0.24

23 0.24

24 0.24

25 0.24

26 0.24

27 0.24

28 0.24

3 -0.52

4 -0.52

5 -0.52

6 -0.52

7 -0.52

8 -0.52

9 -0.52

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

7

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

22

1 1 acceptor

1 1 anion

1 10 acceptor

1 10 anion

1 11 acceptor

1 11 anion

1 12 acceptor

1 13 acceptor

1 14 acceptor

1 2 acceptor

1 3 acceptor

1 3 anion

1 4 acceptor

1 4 anion

1 5 acceptor

1 5 anion

1 6 acceptor

1 7 acceptor

1 8 acceptor

1 9 acceptor

1 9 anion

8 22 23 24 25 26 27 28 29 rings

29

0

0

0

0

0

0

0

1

1