6918236

1

2

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5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

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26

27

28

29

30

15

8

8

8

8

8

7

7

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

2

3

4

5

7

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9

9

9

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11

11

11

12

12

12

13

14

14

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16

4

5

6

15

16

17

29

30

9

10

12

13

14

28

11

18

19

13

16

14

20

21

15

22

23

17

24

25

26

27

17

1

1

2

1

2

2

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

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

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17

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19

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30

3.7126

-0.1291

-3.0385

4.2497

3.6904

4.4049

-0.2321

-3.3248

-0.5971

-1.0668

-2.0744

1.1704

-2.3701

-3.0802

1.9546

-0.9306

-2.3389

-0.3618

0.02

-2.1557

-2.3534

1.2769

1.5973

-4.0376

-2.7388

1.8763

1.5498

-4.2543

5.2033

4.5363

-0.0579

2.4586

2.6608

0.3125

1.3528

-1.1781

-0.8417

-0.5913

-2.2286

0.1411

-2.582

-0.5964

0.24

-2.0247

-0.3658

1.6003

1.7003

-2.4158

-2.9172

-3.6761

-2.2757

0.2626

-1.4458

-2.5417

-2.2404

-1.2383

0.4881

-0.2792

0.5044

1.7445

0.1902

-0.5702

0.3093

1.6614

-0.584

-0.5014

-0.4813

0.476

-0.1341

-0.2348

-0.4145

-0.7942

0.1671

0.6118

0.4855

-0.307

0.1202

0.9209

-0.7245

-0.3815

-1.4306

-1.4674

-1.3409

0.4797

1.631

1.1441

1.0404

0.7459

1.7881

-0.889

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0069905C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

3.7516

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

56.007

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18272087180361507530

10989021 7 18193276527317855975

11132069 177 18413103987324642522

12173636 292 18341325617605434878

12553582 1 18122909999438840510

13140716 1 18194414501037339283

14420673 8 17976252440502321330

16945 1 18338532897348276495

20510252 161 18343587343125523019

20871998 184 18343024410515800015

21524375 3 18127967499359457175

21650355 55 18266170824067132203

23402539 116 18342166783199117599

23419403 2 16984310742402042963

23557571 272 18271820033538011116

23559900 14 18269843008779343406

23598294 1 18335132072985789578

2748010 2 18122364384463679007

312423 11 17967817171886958802

5104073 3 18411134711076672554

58807428 26 18191871123892980635

7097593 13 17970613109502377530

7364860 26 17476360500533973815

77492 1 17531254962943935166

81228 2 18337102479342843842

90316 7 18041552551443435972

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

314.39

7.15

2.82

0.89

8.33

0.41

0.18

-0.33

1.58

-2.81

-0.24

0.58

-0.03

0.09

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

642.111

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

182.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

5

4

2

3

6

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 1.24

10 0.03

12 0.37

13 0.03

14 0.37

16 0.64

17 0.64

2 -0.57

28 0.4

29 0.5

3 -0.57

30 0.5

4 -0.77

5 -0.77

6 -0.7

7 -0.84

8 -0.87

9 0.37

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 cation

1 8 cation

1 8 donor

4 1 4 5 6 anion

4 10 13 16 17 rings

7 7 8 9 10 11 13 14 rings

17

0

0

0

0

0

0

0

1

3