43833349

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

16

8

8

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

6

6

6

6

7

7

7

8

8

8

9

9

9

10

10

11

11

11

13

13

14

14

14

15

15

15

3

4

5

13

12

31

7

9

12

13

8

14

15

10

11

16

10

17

18

19

20

12

21

22

23

24

25

26

27

28

29

30

1

2

2

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

1

6

7

9

12

13

3

1

8

7

11

10

16

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

-2.4724

-0.2041

-3.5573

-2.5305

-2.5935

0.2327

1.5866

2.3877

0.2004

1.6869

2.0332

0.5719

-1.0137

1.9766

1.6955

3.4645

-0.1572

-0.3913

1.8372

2.0598

2.5872

2.1455

-1.0279

-1.0919

1.3759

3.0307

1.8296

1.0706

1.3925

2.7306

-3.6368

0.1669

-2.2507

0.5812

-1.27

1.0924

0.123

0.7512

-0.1146

0.3287

0.1887

-1.5729

-1.364

0.5604

0.5082

2.2713

0.0695

1.3217

-0.4262

-0.6071

1.1191

-1.9214

-2.2686

1.6438

0.0691

1.1371

0.7594

-0.5209

2.824

2.5928

2.603

1.5476

-0.0969

0.5511

1.0487

-0.2963

-1.2091

0.0836

0.5153

-0.4968

-1.4484

-1.8459

-0.1142

0.2306

0.8144

1.9864

0.2777

-0.5234

-1.7385

-1.9785

-2.5832

-2.2874

0.7599

-0.9488

0.9683

1.79

2.6539

2.1495

2.3247

0.9881

-0.7211

0.4192

1.2279

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

029CD80500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

53.3204

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.583

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11680611 10 17752749488604920314

12326174 3 17846496998294841470

12423570 1 10953737858919936134

12725867 57 18269269071893221212

12932764 1 18410296895758420981

13839132 238 18197220466942126036

13898156 1 17171518011146169390

14817 1 13062332476504093024

15775835 57 18410304600797861679

16945 1 17489012787072103154

18186145 218 18201723929573687125

21524375 3 17770768323910954192

21730867 7 18408322177059048347

21947302 44 18059856228610437569

22344851 12 12901558952743555608

230 275 18272926141708253785

23419403 2 16240905255031157802

2748010 2 18268997663955797050

5084963 1 18202283627762137784

528886 8 17822308863269936070

5337951 7 18202010936188609250

68250623 7 17630588219278514950

74978 22 18272371941009331157

81228 2 17757844702797815859

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

289.07

4.07

1.79

1.51

3.65

0.19

-0.19

-0.62

0.22

-0.57

0.33

-0.48

-0.25

0.23

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

604.655

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

169.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 1.38

11 0.06

12 0.45

13 0.11

2 -0.57

3 -0.68

31 0.5

4 -0.65

5 -0.65

6 0.06

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 7 14 15 hydrophobe

4 1 3 4 5 anion

7 6 7 8 9 10 11 12 rings

15

2

1

1

0

0

0

0

1

2