176077

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

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

1

7

8

12

1

1

7

5

6

11

13

1

1

8

2

6

9

14

1

1

9

3

10

8

15

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

-0.5186

1.6915

3.0348

-3.2782

-0.4581

-0.4364

-1.138

1.0385

1.7286

0.9424

-2.6064

-0.922

-1.1021

1.1252

1.8589

1.4124

1.0036

-0.5097

-3.091

-2.7259

-0.1543

1.2273

3.4574

-3.2119

-1.2202

-1.9754

0.5711

-0.4962

1.5903

-0.843

0.5096

-0.7506

0.4163

1.7127

0.4853

-1.6415

0.7338

-0.6206

0.198

2.5196

2.0346

1.4136

1.4518

0.2377

-0.5041

-2.6885

1.3198

-0.2393

1.2899

-0.1661

-0.3326

-0.6572

0.4175

-0.0862

-0.317

-0.4899

0.2192

0.0133

0.1091

-0.6577

-1.392

-1.5761

1.2855

0.5881

-1.0345

1.4199

-0.068

1.169

1.8344

-0.6368

0.1219

-1.5927

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002AFCD00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.5912

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.839

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 17894914091381754707

12423570 1 14085421332657062648

12897270 3 18343016709612772069

13380535 76 18335137630842275266

16945 1 18411698811406328949

20201158 50 18408886256393819439

21040471 1 17979915235149335028

23235685 24 18408318917057863068

23402655 69 18268412574390555389

23552423 10 18191871123718841927

241688 4 17977951185280601208

2748010 2 18194962937589450468

29004967 10 18413110554350652705

5084963 1 17751089015371924319

528886 8 18272081733920905103

63268167 104 18340488872309203001

68250623 7 18055924194651368597

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.68

1.72

0.79

1.33

0.06

0.13

-0.02

-0.67

-0.62

0.13

0.13

0.15

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

389.951

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

4

0

0

0

0

0

1

1