6552009

1

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29

8

6

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6

1

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1

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11

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29

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9

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7

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28

1

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1

1

1

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1

2

3

6

5

9

2

1

4

3

7

8

12

1

1

5

1

7

2

13

2

1

2

5

10

1

2

3

4

5

6

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-2.5806

-0.1716

1.107

0.4251

-1.2656

-0.4204

-0.8687

-0.0181

-0.1078

1.5325

2.3682

1.0353

-1.2515

0.2008

-1.4585

-1.6465

-0.6577

-0.8514

0.8018

0.6984

-1.0446

0.0676

2.3314

1.9179

0.7349

3.1552

2.2155

2.7608

-2.7645

-0.3364

-0.6919

-0.0345

1.3596

-0.3099

0.1536

1.1229

1.5703

-2.1805

-0.5519

-0.1013

2.1787

-0.9705

-0.1795

0.1188

1.8618

1.176

2.2753

1.9535

-2.4169

-2.5364

-2.7545

0.0764

-1.5754

-0.5679

0.5421

0.2121

-1.1239

-1.2482

-0.1935

0.3214

-0.2814

-0.3061

-0.7211

1.6025

-1.1224

1.159

0.6082

-1.6702

0.6037

-0.694

-1.5948

2.4414

1.9481

-0.9023

-2.196

1.2478

1.7754

1.3101

1.0499

-0.3074

-2.0812

-1.5994

-2.4155

0.1931

1.6384

0.6404

0.0885

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0063F9C900000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

54.8504

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 16836028013697246501

12423570 1 9716868306139911586

13024252 1 14418145036301986128

137420 1 16826917743943982048

16945 1 17915999391544488108

21040471 1 17971462155479313117

241688 4 17842861944007304080

29004967 10 17418088845014115358

369184 2 18338784633781278768

5084963 1 17766520867389597477

68250623 7 15032210082386118548

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

2.16

1.66

1.5

0.11

0.34

0.03

0.27

0.36

-0.15

-0.31

0.16

-0.15

0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

464.071

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

3

1 -0.68

29 0.4

5 0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 acceptor

1 1 donor

3 3 10 11 hydrophobe

7 2 3 4 5 6 7 8 rings

11

3

3

0

0

0

0

0

1

1