70611896

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29

11

5

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11

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11

3

1

5

4

6

9

17

3

1

6

5

7

10

18

3

1

2

5

10

1

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-4.7277

1.84

0.8443

0.9228

1.7691

2.8078

1.6456

-0.6197

2.2473

3.5149

1.1805

-1.2633

-1.3639

-2.6509

-2.7516

-3.3951

1.2972

3.5371

1.1489

1.9048

2.8309

1.4136

2.8972

2.8118

4.0808

4.2204

-0.7088

-0.8802

1.9975

-3.1527

-3.3316

-0.4416

1.9703

2.443

0.071

-0.6837

-0.9125

-0.766

-0.0703

0.1287

-2.2464

1.6131

-0.0811

-0.1854

-0.2066

-0.3109

-0.3214

-1.6174

-0.0942

-1.7163

-0.2899

1.006

0.4637

-0.4864

-3.0829

-2.3611

-2.3289

0.0109

-0.1701

2.9376

-0.214

-0.3984

-0.0981

1.3751

-0.6033

0.1599

-0.8863

0.2315

1.2358

0.0897

-2.0762

0.2655

0.2381

-1.1479

1.2638

-1.2113

1.2005

-0.037

-1.2271

0.32

1.4758

2.1855

-1.78

-2.6989

-2.7084

0.1929

1.1956

-0.5675

-2.0752

2.2365

1.416

-2.1744

2.1145

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

043573B800000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

38.9795

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.432

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12251169 10 16558456501145304022

12326174 3 18342180007186838420

12423570 1 14438466528129269176

12725867 57 18334290972624192324

12932764 1 18335144232433739071

13134695 92 18408595951149029732

13538477 17 17346032406723323327

13581323 91 15985104098267493555

13675066 3 16559035974233331103

14115302 16 17894639136086213131

14181834 199 18131346453395350444

14817 1 11855753232393373580

16945 1 18190482586873104700

17804303 29 15122408518781175398

1813 80 17988093179762443246

18186145 218 18260257556581151281

20361792 2 18341331098073544222

20559304 39 16773803618613742481

20711985 327 18060137600840222874

21296965 67 18337667491202177682

21524375 3 17411610690287188952

22112679 90 18051721874580480192

2255824 54 18341899644332324982

22802520 49 16371306453411269946

23175994 123 18188211992171827334

23419403 2 16236389698547015018

23526113 38 17749112162400976802

23559900 14 16877660179769803339

3286 77 18408037412269491519

7364860 26 16702025326399560064

74978 22 18411704322123767323

77492 1 17632294609653073827

81228 2 17978232651889040320

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

310.26

5.95

1.72

1.54

4.43

0.71

0.25

-2.82

0.56

-1.83

-0.34

-0.31

0.25

0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

657.394

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

175.4

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

17

13

18

15

16

6

19

14

20

12

10

21

5

11

9

7

4

3

8

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.19

11 0.67

12 -0.15

13 -0.15

14 -0.15

15 -0.15

16 0.19

2 -0.65

27 0.15

28 0.15

29 0.5

3 -0.57

30 0.15

31 0.15

4 0.16

8 -0.11

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 acceptor

3 2 3 11 anion

4 4 5 6 7 rings

6 8 12 13 14 15 16 rings

16

3

0

3

0

0

0

0

1

1