520384

1

2

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6

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11

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14

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17

18

19

20

21

22

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26

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

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1

1

1

1

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2

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10

2

3

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6

3

4

11

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7

8

14

9

10

15

7

16

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26

1

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1

1

1

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1

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1

1

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2

1

1

1

1

1

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1

1

1

1

1

1

2

3

5

6

3

1

2

1

3

4

11

3

1

4

2

7

8

14

3

1

2

5

10

1

2

3

4

5

6

7

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9

10

11

12

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26

0.4919

-0.7204

0.0725

-1.9347

1.7243

-0.0449

-1.373

-2.6392

2.9124

1.5112

-0.6861

-0.3739

0.6699

-2.6357

1.9994

0.5689

-1.9588

-1.9621

-3.4898

-3.0152

2.7741

3.8347

3.0566

1.2745

2.4152

0.6927

0.4831

0.4078

1.6836

0.1424

-0.2479

0.2614

0.0638

-1.1524

0.1259

-1.7678

-0.1364

2.5265

1.9761

0.9819

0.0195

0.2731

-0.1027

-2.0126

-1.3487

-1.0945

-0.2147

-0.3291

1.2115

-2.1284

-2.2878

-2.0674

-0.0328

-0.9427

-0.8329

-0.0576

-0.4277

1.3177

1.3482

-0.443

0.4694

-0.3986

-1.875

-0.3171

-1.6892

-0.1307

-1.4568

2.2081

2.2397

-0.3895

0.2186

-1.4702

1.5008

0.0923

0.4899

0.6082

-0.7341

-1.0612

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0007F0C000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.3776

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 14189020054114944825

13024252 1 16444495376242071404

137420 1 7920340441742453340

14128692 85 18199750421765058863

15076042 46 16342307843672690382

16945 1 18272373091670130877

20711978 78 17610104317536756609

21040471 1 16446441426055985316

21922407 69 17988103147859265192

29004967 10 18334866012577950160

369184 2 18130785595027393504

5084963 1 18272368655454184846

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.8

3.33

1.4

1.21

0.48

0.21

-0.32

1.07

-0.05

0.15

0.43

-0.25

-0.16

0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

423.858

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

122.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

8

11

10

5

4

7

9

3

12

2

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.05

11 0.1

12 0.1

13 0.1

16 0.15

17 0.15

2 -0.19

3 -0.2

4 0.23

5 0.09

6 -0.19

7 -0.29

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

3 5 9 10 hydrophobe

6 1 2 3 4 6 7 rings

10

3

0

3

0

0

0

0

1

1