3083570

1

2

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11

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17

18

19

20

21

22

23

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26

27

28

29

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32

33

34

35

36

37

16

8

8

7

7

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

2

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11

12

11

16

33

12

16

34

7

9

11

12

8

10

18

13

19

20

14

21

22

15

23

24

17

25

26

27

28

29

30

31

32

35

36

37

2

2

2

1

1

1

1

1

1

1

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1

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1

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7

6

8

10

18

3

1

2

5

10

1

2

3

4

5

6

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-4.2118

-0.5785

0.4589

-2.2148

-1.6967

-0.0479

1.4234

1.6659

-0.2706

2.3317

-0.9379

-0.3713

1.4057

0.129

3.8105

-2.6411

1.7455

1.6994

1.07

2.7043

-1.3365

0.2388

2.248

2.1967

1.9985

0.3488

-0.4067

1.2039

-0.1265

4.1276

4.4141

4.0432

-2.8762

-1.9778

1.149

2.8042

1.5419

-1.0645

0.9381

-0.6675

0.0952

-0.7071

0.6937

0.5412

-0.7877

2.1019

0.7541

0.5746

-0.3023

-2.0536

3.1668

0.542

-0.5193

-3.3056

1.299

-0.8381

-0.8086

2.2408

2.255

1.7909

0.1389

-2.0616

-2.1649

3.1153

3.2095

4.1456

1.1216

0.8701

-0.5123

0.1295

-1.2617

-3.3641

-3.3173

-4.2015

-0.4296

2.2734

-2.0245

0.9044

-1.2408

-0.0813

0.331

1.077

-0.6614

-0.8944

1.1538

-1.1926

0.256

0.3349

-0.6038

-0.254

1.0519

1.0742

1.9947

1.4319

-0.8909

-1.6192

-1.2373

-1.7718

-0.663

0.0153

1.2845

0.5246

-0.0908

0.2692

-1.4571

-0.427

1.6749

-2.0445

1.9681

1.3301

0.4567

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

002F0D3200000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

56.5825

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.815

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10863032 1 18263353703435542485

11578080 2 17985797420436887409

11680611 10 18056210067843577403

12423570 1 12780954724446143408

12716301 132 16414358844825114619

14817 1 10947498254669990969

14993402 34 18200322146189135380

15207287 21 17168139087349283082

15852999 172 16950291727614928498

16945 1 18340191003410486525

19010151 120 18340777017264687644

20082192 1 17554907472296773240

20233049 118 17560805463453994217

20344682 1 17168138004927970750

20473742 2 17899127492906474413

20511035 2 17622984821578698780

21501502 16 18192431857527323124

22344851 12 8414092214320872570

23419403 2 16884920237920913016

23728640 28 15593827139910294098

3060560 45 18117830217000038519

4175511 335 18187079589653097167

54276843 12 17987805253190991676

589210 1 18047472219110123732

68250623 7 18046626711521347988

9999458 23 18192708075922850503

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

332

4.65

2.79

1.56

2.61

0.49

0.16

1.65

-1.04

-1.5

0.82

0.06

-0.02

-0.79

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

663.032

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

198.7

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2010.05.05

2

5

1

3

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.38

11 0.57

12 0.57

16 0.5

2 -0.57

3 -0.57

33 0.37

34 0.37

4 -0.49

5 -0.49

6 0.12

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 14 hydrophobe

1 15 hydrophobe

1 17 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

4 7 8 10 13 hydrophobe

6 4 5 6 11 12 16 rings

17

1

0

1

0

0

0

0

1

5