70679361

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

9

8

8

8

8

8

8

7

6

6

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

6

6

7

8

8

8

9

9

9

10

10

11

11

12

13

14

14

15

16

16

16

12

12

13

9

24

11

25

13

26

14

27

15

10

15

23

10

11

17

13

18

12

19

14

20

21

22

16

28

29

30

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

9

3

11

10

17

2

1

10

8

13

9

18

2

1

11

4

9

12

19

1

1

12

1

11

2

14

2

1

13

2

10

5

20

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

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30

-2.1335

-1.0901

0.6657

-2.1266

0.166

-3.7834

3.41

2.2448

0.0853

0.9297

-1.3244

-1.9452

0.2125

-3.2989

3.3738

4.6143

0.0484

1.0653

-1.2707

0.7791

-3.2145

-4.0306

2.3277

0.7363

-2.9493

0.1232

-4.645

4.4606

5.4547

4.8484

-0.3016

-1.2026

2.5378

2.2542

-1.4444

-1.6289

-0.8283

0.1414

1.3227

0.1296

1.2227

-0.1488

-1.1961

-0.3311

-0.341

-0.1857

1.3949

0.2155

1.4061

-2.0165

-0.2443

0.3916

0.4748

2.4803

2.3088

-2.4084

-1.7223

-0.6349

-0.6873

0.8762

1.2669

-0.5256

-0.2344

0.2241

1.4684

-0.4456

-1.3848

0.382

0.2438

-0.218

-0.3446

-0.0744

0.0644

-0.7447

-0.258

0.5804

1.3371

-1.3051

-1.4258

-0.3911

-1.8327

-0.3728

1.3383

-1.2024

-0.2903

1.5873

-0.8866

1.5657

0.0927

0.6958

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

04367B4100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

31.2875

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.954

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10353120 184 18335699463866582501

11132069 177 18340206289220425780

11206711 2 18260824878315648485

11680986 33 18046628090237427216

12032990 46 18413109484793221135

13024252 1 17821731623975956603

14115302 16 17530965830009003878

14614273 12 17896593986118967461

14911166 2 18334004017237414287

14993402 34 18411973680855324311

15219456 202 17845936221832209846

15775835 57 18191588553889571704

16945 1 18409455799090417595

18186145 218 17458356225531161124

187816 3 18113896078470298466

20510252 161 18202281373052072224

20645477 70 18195796600064963423

21029758 11 18341043098925771529

21501502 16 18120931711547590363

23402539 116 18340474625934324334

23557571 272 18202286883911590836

23559900 14 18199749129855563534

2748010 2 18196660583690260879

43471831 8 18261950726662252138

5084963 1 18202562916748031961

7364860 26 18055913448976094536

81228 2 18337402521948647224

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

281.8

6.39

1.89

0.98

4.39

1.05

0.09

-1.94

-0.74

-1.04

0.02

0.18

-0.29

-0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

570.872

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

162.6

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

4

9

13

2

11

6

7

10

12

5

8

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.34

10 0.3

11 0.28

12 0.62

13 0.56

14 0.28

15 0.57

16 0.06

2 -0.56

23 0.37

24 0.4

25 0.4

26 0.4

27 0.4

3 -0.68

4 -0.68

5 -0.68

6 -0.68

7 -0.57

8 -0.73

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 2 acceptor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

1 6 acceptor

1 6 donor

1 7 acceptor

1 8 donor

6 2 9 10 11 12 13 rings

16

5

5

0

0

0

0

0

1

2