54711324

1

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17

8

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13

36

15

37

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38

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30

22

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44

11

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25

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19

15

26

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35

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39

40

41

42

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

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1

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2

1

1

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1

1

1

1

1

1

1

1

1

10

11

13

14

24

1

1

11

8

12

10

25

2

1

12

2

11

18

19

1

1

13

3

15

10

26

2

1

15

4

13

16

27

1

1

22

9

21

23

39

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

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44

0.3345

1.231

-0.1151

1.7362

4.1114

3.428

-2.7935

-1.8077

-5.2761

0.5828

-0.4928

-0.1092

0.2607

1.9486

1.4516

2.6925

2.8842

-0.1317

-1.0175

2.2787

-2.8589

-4.1308

-4.207

0.625

-0.5056

-0.5903

1.2016

2.6187

3.5875

-1.9469

0.5893

-1.1231

-0.6145

-2.0274

-1.1068

-0.3632

2.4689

4.1337

-4.146

-3.3522

-5.121

-4.189

-5.2619

-6.1404

4.1534

2.2105

-2.257

-2.704

-0.6677

1.7823

-0.4315

0.2031

-0.1497

-0.4289

0.4885

1.9705

-1.9412

-0.0659

-2.8214

-2.4756

-0.9972

2.4488

2.8858

1.3665

-0.2382

-0.4473

-1.8838

-0.2436

0.2875

-2.1836

-3.874

-2.9559

-2.8746

0.3063

1.9096

2.3548

3.8964

2.953

2.495

-3.1969

-3.3101

0.2708

0.2402

-2.1135

-2.0532

-2.6007

0.8361

-0.2937

1.5247

-0.523

-1.0816

2.0266

-0.968

-0.4731

-1.6675

0.334

-0.4998

0.4157

-0.2018

-0.0162

0.2574

-0.132

0.6345

-0.189

-0.4209

1.444

-0.8533

-0.3706

-0.4553

0.3567

0.8585

1.4982

-1.2821

0.9058

0.4531

-1.1729

0.3037

1.3347

2.0633

1.896

-0.9771

-0.4353

-1.8746

-1.1043

2.2297

-1.2084

1.2101

1.5043

1.4378

0.0294

-0.7592

0.0211

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

0342D41C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

53.8826

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

60.918

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

104564 63 18198907998263156917

10967382 1 18337394936714213814

1100329 8 18267864067900018266

11578080 2 16879340104598362903

12035758 1 17979350082067868592

12293681 160 18268448986722552028

12506688 2 18410575072131643921

12553582 1 18270668788808069863

12788726 201 17979911619155974801

13140716 1 17907570690046230056

13533116 47 18339924935415468067

14178342 30 17838317937480645673

14787075 74 18188780572695881758

14790565 3 18193287505281762237

16945 1 18187643574745974842

19591789 44 18120097444384113263

20645477 70 18411415116438123759

20905425 154 18337674105166892614

21041028 32 18342745065895401049

21421861 104 18042686113539903329

22112679 90 17988374662975868401

221490 88 18262529220281626659

2334 1 17402043895416595644

23419403 2 15952927933983686460

23557571 272 17980741763156583826

238 59 17903038417517833359

25147074 1 17901398788162089818

2748010 2 17402899319958536748

283562 15 18338245864625940488

2871803 45 18335706009475940982

3323516 105 18261117417249627459

352729 6 17692240838361372813

70251023 43 18269848509857125586

81228 2 17547556090398513027

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

430.02

6.54

4.27

1.28

6.68

2.81

-0.32

-3.64

1.18

-1.73

-1.73

0.06

0.11

-0.12

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

886.28

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

246

Conformer

RMSD

7

2011.09.13

0.8

Diverse Conformer

ID List

6

2012.02.08

1

15

13

24

8

25

23

16

9

7

20

6

21

4

18

26

11

19

27

12

14

17

5

3

10

22

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

27

1 -0.29

10 0.14

11 0.3

12 0.28

13 0.28

14 -0.12

15 0.28

16 0.14

17 -0.06

18 0.29

2 -0.43

20 0.71

21 0.57

22 0.33

3 -0.68

30 0.37

36 0.4

37 0.4

38 0.45

4 -0.68

43 0.36

44 0.36

5 -0.53

6 -0.57

7 -0.57

8 -0.73

9 -0.99

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

12

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 donor

1 6 acceptor

1 7 acceptor

1 8 donor

1 9 cation

1 9 donor

6 10 13 14 15 16 17 rings

6 2 10 11 12 14 20 rings

23

6

5

1

0

0

0

0

1

10