5287620

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

35

36

37

38

39

40

41

42

43

44

8

8

8

8

6

6

6

6

6

6

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

1

1

1

1

1

1

2

2

3

3

4

5

5

5

5

6

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11

12

12

13

13

14

14

14

15

15

15

16

16

16

17

17

18

18

20

20

20

9

31

10

33

18

19

19

6

7

10

21

8

11

22

9

23

24

9

25

26

27

12

28

13

29

17

30

14

32

15

34

35

16

36

37

18

38

39

19

40

20

41

42

43

44

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

6

7

10

21

1

1

6

5

8

11

22

1

1

9

1

8

7

27

2

1

10

2

5

12

28

1

1

18

3

20

16

41

2

1

11

6

29

13

32

14

2

1

12

10

30

17

40

19

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

35

36

37

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39

40

41

42

43

44

-4.6191

-2.3178

2.7832

2.523

-2.4126

-1.8404

-3.8637

-3.0662

-4.2885

-1.644

-0.863

-0.2353

0.3752

1.3335

2.5799

3.5756

0.8331

3.9462

2.1489

5.0521

-2.4504

-1.3522

-3.9063

-4.4877

-2.9969

-3.1328

-5.1673

-1.6566

-1.2067

-0.1127

-4.8376

0.7153

-2.3696

1.6291

0.8283

3.1028

2.2773

3.1677

4.4866

0.7443

4.2845

5.9676

5.279

4.7423

-1.2961

2.9398

0.6261

1.9099

0.5587

-0.6986

0.627

-1.5657

-0.8318

1.8661

-1.4678

1.8047

-1.8088

-2.6011

-1.8086

-1.5535

1.7609

-0.0701

1.4952

0.1135

0.3923

-0.3993

1.0594

1.2253

-2.5905

-1.6221

-0.9776

2.0904

-1.769

1.7237

-2.2407

-1.5225

2.7306

-3.5035

-2.9463

-2.3912

-0.877

-1.9269

-2.1311

1.7754

0.338

-0.404

1.1774

-0.2627

-0.8747

-0.4867

0.678

-1.2336

-0.1046

0.603

0.395

0.9714

0.4289

0.1708

-0.2519

-0.3459

0.1406

-0.7056

-1.1194

0.0274

0.4597

0.1828

-0.1494

1.2143

-1.192

1.5407

1.4017

-0.2767

0.5901

2.0652

1.0647

1.2438

-1.239

-1.4238

-0.801

1.1324

-1.4353

-0.1574

-1.6165

-1.8892

-1.6097

0.9745

-0.1736

1.5398

-0.7769

0.9124

1.3426

2.1956

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0050AEC400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

44.9902

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.446

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18411980291200181491

10616163 171 18337400425487323652

10759866 29 17823992327726572612

10967382 1 18339084920424679847

11132069 177 18411984645785355763

11615756 56 18408889511894887114

11680986 33 18124598583026410574

12011746 2 18411423912472974190

12553582 1 18266472064293233461

12596599 1 17631190605453076719

12596602 18 16271927150843281267

13140716 1 18196090177504906122

13402501 40 18412825768070272954

14178342 30 18267868268462897648

14251705 54 18411989026741544850

14251717 144 18341332270731712135

14251745 187 18410852118733315696

15196674 1 18339923714863741850

15536298 74 18201163165204790039

15848702 151 18131357384271865159

17357779 13 18409157805933146623

17802600 8 18411979173954835570

20261772 1 18273210924253036766

20645477 70 18262518216416664857

20691752 17 17822584797643707353

20905425 154 18341053995241607158

21249577 43 18339925909391550482

21673915 165 18343299262541877770

22182313 1 18270683052584123558

23463225 33 18335706073789764824

23557571 272 18271253694476052590

23559900 14 18265901246181441070

2748010 2 18196378026355463230

351380 180 18408319990636293314

3680242 22 18189058586097348243

463206 1 18198617933842984631

465052 167 18042132131763091019

5104073 3 18269272370343715874

9709674 26 18410016515586881547

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

388.11

8.68

2.96

0.99

0.68

0.47

-0.01

-1.54

1.52

-0.08

-0.68

0.4

-0.1

0.5

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

785.787

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

225.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.68

10 0.42

11 -0.29

12 -0.29

13 -0.29

14 0.14

17 -0.14

18 0.28

19 0.71

2 -0.68

29 0.15

3 -0.43

30 0.15

31 0.4

32 0.15

33 0.4

4 -0.57

40 0.15

6 0.14

9 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 4 acceptor

5 5 6 7 8 9 rings

20

5

5

0

2

2

0

0

1

1