82400

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

31

32

33

34

15

15

8

8

8

8

8

8

8

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

4

4

5

5

6

7

7

8

9

10

12

13

15

15

15

16

16

17

17

18

18

19

20

20

6

9

10

11

8

12

13

14

17

19

15

28

16

29

19

18

30

20

31

32

33

34

16

17

21

18

22

20

23

19

24

25

26

27

1

1

1

2

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

15

4

16

17

21

1

1

16

5

15

18

22

1

1

17

3

15

20

23

1

1

18

7

19

16

24

2

1

19

3

18

6

25

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

24

25

26

27

28

29

30

31

32

33

34

1.826

-3.9744

0.1923

0.0463

2.5457

1.9236

3.7842

-2.3704

0.2431

2.1202

2.7083

-4.276

-4.5519

-4.5006

0.4265

1.9467

-0.2849

2.3959

1.5926

-1.7931

0.1373

2.2936

-0.1133

2.266

1.8503

-2.0096

-2.2269

0.3927

2.3561

3.9014

-0.0624

2.21

-5.1886

-5.5193

-2.6171

-0.3967

0.0543

3.0122

3.3469

-1.0109

0.8118

-0.2645

-2.8943

-3.1149

-3.2249

0.4335

0.5671

-1.802

2.2468

2.0761

0.887

1.0808

-0.2191

1.028

2.815

1.7648

0.3687

1.5421

-0.805

1.5008

1.6329

3.9125

3.9253

0.3565

-3.812

-4.0761

0.4392

0.5904

0.2506

-0.134

-0.8368

1.3582

-0.0176

0.3831

-0.6613

0.0482

0.0694

1.7609

-0.8002

-1.4886

1.0291

-0.112

0.2171

0.2463

0.2263

-0.8216

-0.7562

0.0391

-0.6764

1.2393

1.1792

-1.8084

-1.646

-0.9246

0.8409

1.24

0.7401

0.19

-0.0935

1.9346

-1.8484

1.1893

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000141E000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-22.151

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

81.289

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1100329 8 18337386149686159362

11265709 11 18121214268887675738

12553582 1 18122348965172682355

12730499 353 18335982082132755895

13140716 1 18267020751050447240

13533116 47 18341610443759384203

15375462 189 18411990130753933401

18186145 218 18339366361353213469

19591789 44 18122909995011737919

20645477 70 18335696118646455631

21421861 104 18265064539180770961

21452121 199 18120079607526968370

2255824 54 18338802332941098581

23184049 29 18050567335493844270

23419403 2 17538799717355099712

23559900 14 18337662027776969293

257057 1 18048590418014134000

2748010 2 17906188582760941684

33824 294 18337672039588374807

633830 44 18200323246001703325

7364860 26 18411140208097000334

81228 2 17330260676515676419

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

348.86

7.09

4.07

1.08

10.2

1.47

0.14

1.39

-0.97

-4.28

1.14

0.02

0.15

-0.49

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

671.125

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

212.9

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

19

15

3

9

22

21

17

6

14

25

23

11

24

12

4

10

7

13

5

16

2

18

8

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

27

1 1.51

10 -0.77

11 -0.7

12 -0.77

13 -0.77

14 -0.7

15 0.28

16 0.28

17 0.28

18 0.28

19 0.56

2 1.51

20 0.28

28 0.4

29 0.4

3 -0.56

30 0.4

31 0.5

32 0.5

33 0.5

34 0.5

4 -0.68

5 -0.68

6 -0.55

7 -0.68

8 -0.55

9 -0.77

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

6.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

16

1 10 acceptor

1 11 acceptor

1 12 acceptor

1 13 acceptor

1 14 acceptor

1 3 acceptor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 7 acceptor

1 7 donor

1 9 acceptor

4 1 9 10 11 anion

4 2 12 13 14 anion

6 3 15 16 17 18 19 rings

20

5

5

0

0

0

0

0

1

1