60193055

1

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1

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1

1

1

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4

5

6

16

25

12

35

9

10

13

9

10

11

26

12

27

13

28

14

15

29

30

17

18

19

31

32

33

34

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36

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37

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42

2

2

1

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3

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1

8

9

11

10

26

2

1

9

6

12

8

27

2

1

10

6

8

13

28

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

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17

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42

-4.0501

5.1847

-0.3242

-3.9359

-4.5198

-2.5527

-1.9947

-0.4184

-1.4316

-1.5271

0.1418

-1.58

-1.7867

1.5134

-0.7583

-5.0468

1.9849

2.4653

-0.2869

1.0847

2.8772

2.9719

3.796

3.8907

4.3028

0.367

-1.3294

-1.4523

-1.9444

-2.2921

-1.8334

-6.0754

-4.6903

-5.0023

-0.455

3.0507

-0.9876

1.4516

2.4912

2.6613

4.1167

4.2852

-1.443

-2.8475

0.0423

-2.5497

-1.6254

-0.6093

1.1859

-0.3713

-0.8365

-0.6553

1.0791

-0.0125

0.3668

1.3298

2.1398

-0.1901

2.641

0.2452

3.4512

3.7017

-0.2026

-0.3519

-1.2472

-1.3965

-1.8441

-1.1321

-1.9069

-1.6611

1.003

-0.4971

1.9946

-0.5565

-0.0089

0.7186

0.557

2.8555

4.2774

4.7227

0.2512

-0.0153

-1.5963

-1.8618

-0.0418

0.3621

-2.9896

0.8814

-1.3968

-0.0872

2.8023

-0.0102

-1.0677

1.0155

-0.0794

-2.3239

2.0074

-0.0417

-0.1809

0.7221

-0.1054

0.0634

-0.2448

-0.207

1.3186

-1.0909

1.4195

-0.9901

0.2651

0.0896

-1.2989

1.4497

-2.163

-3.0013

-0.2057

0.7577

1.7366

0.1187

-3.8041

-0.0772

-0.3219

-0.2563

2.2284

-2.0772

2.3965

-1.8885

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0396791F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

68.1257

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.615

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11578080 2 17098082669178387861

12107183 9 18340495482812160369

12363563 72 18335979801067531594

12422481 6 17774735147415739649

12553582 1 18262818297392266202

12623949 98 17900836147341455515

12788726 201 18189914010539172312

13009979 54 17987819469485230240

13140716 1 18269270180179744352

13533116 47 18118687858273021139

13583140 156 17556015033094195307

13692114 37 17910393888531778345

13911987 19 17825688900276074052

15042514 8 18122345675143162120

15219462 58 17611508432793840529

16752209 62 17822568296569292986

17349148 13 17918005987886569203

17492 89 18267028452069759947

17818456 19 17917445206839340193

17980427 23 17775295941195774393

1813 80 18343302569798564814

20645477 70 18191868035832703843

20832881 197 18187647985835702219

21731516 1 18335712624084350840

229495 10 18051961808707337981

23559900 14 18337952414837167275

23598288 3 17901126135006150060

23728640 28 17761200030281014442

25222932 49 17120875682814657583

3286 77 18187355580019588479

3421961 26 18338516447248791608

394222 165 17626671857333615441

463206 1 18114455712746716346

484985 159 17901096430759253250

57527585 103 15940076713092248498

7808743 9 10302940203769121778

7970288 3 18410008810812295786

81228 2 18122887751888152556

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

483.49

8.5

3.33

1.99

0.95

2.77

0.27

-8.77

-1.21

-1.8

-0.03

1.05

-0.12

-0.63

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1027.68

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

272

Conformer

RMSD

7

2012.05.21

0.8

Diverse Conformer

ID List

6

2012.05.21

1

5

4

9

7

10

3

8

2

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

32

1 1.33

10 0.49

11 -0.11

12 0.28

13 0.38

15 -0.15

16 0.11

17 -0.15

19 -0.15

2 -0.19

20 -0.15

21 -0.15

22 -0.15

23 -0.15

24 -0.15

25 0.19

3 -0.68

31 0.15

35 0.4

36 0.15

37 0.15

38 0.15

39 0.15

4 -0.65

40 0.15

41 0.15

42 0.15

5 -0.65

6 -0.75

7 -0.56

8 0.11

9 0.31

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 7 acceptor

4 6 8 9 10 rings

6 11 14 15 17 19 20 rings

6 18 21 22 23 24 25 rings

25

3

3

0

0

0

0

0

1

1