431734

1

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19

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22

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26

27

8

7

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

2

2

2

3

3

3

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11

3

4

19

5

7

13

6

8

14

6

15

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9

20

21

10

11

10

22

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12

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27

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

3

2

5

7

13

3

1

4

2

6

8

14

3

1

2

5

10

1

2

3

4

5

6

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-3.0517

0.9932

2.1744

0.0335

2.3081

0.8966

2.022

-0.8395

1.0026

-0.4239

-2.2958

-2.8195

3.0529

-0.5676

2.7493

2.9492

0.8993

0.5475

1.2652

1.7897

3.0018

1.0185

1.3269

-1.1501

-2.2109

-3.8317

-2.8593

0.798

-1.0167

-0.3078

-1.0414

-0.7976

-1.1891

1.2139

0.1854

1.9206

1.4604

-0.01

-1.2158

-0.6078

-1.9501

-0.0539

-1.6875

-2.2297

-0.571

-1.9799

1.4483

1.67

2.9841

1.8861

2.2712

-1.4388

-0.9989

-2.0759

0.5347

-1.0768

-0.5648

0.0382

0.871

1.2952

-0.7097

0.0468

0.1922

0.114

-0.0036

-0.7371

-1.1485

-0.0519

1.5417

0.9048

1.6421

2.1299

-1.2804

-1.7577

-0.5147

-0.0816

1.239

0.1331

-1.6177

-1.0932

-0.0644

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006967600000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

22.634

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

26.804

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 10734510598991692374

12932764 1 18040716948491654823

14128692 85 18413668015182843337

15775835 57 18333737935154441093

16945 1 17894629249282214954

17990270 104 18343306984872009687

18185500 45 17972034738986357152

20653091 64 18336539516504208897

23552423 10 18334857268283147797

241688 4 17835255441120259200

2748010 2 16753819187182851381

29004967 10 13542467561676187534

4369600 1 18408893927416335238

5084963 1 18114738330078160244

528862 383 17968362554986341840

528886 8 18130796650099114175

63268167 104 18409169934646704401

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

236.1

3.87

1.76

1.03

2.48

0.5

-0.03

-0.3

0.27

-0.4

-0.13

-0.26

-0.27

-0.56

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

489.494

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

134.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

8

9

1

2

4

6

5

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.57

10 -0.29

11 0.49

12 0.06

19 0.36

2 -0.9

24 0.15

3 0.27

4 0.41

8 -0.12

9 0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 cation

1 2 donor

5 2 3 4 5 6 rings

7 2 3 4 7 8 9 10 rings

12

2

0

2

0

0

0

0

1

5