60032799

1

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8

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1

1

1

1

1

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1

1

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1

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-1

1

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12

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10

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1

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1

1

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1

1

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1

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1

4

3

5

10

13

3

1

2

5

10

1

2

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0.558

0.3791

1.8517

0.4974

-0.7541

3.0355

2.0627

1.9219

-2.1003

0.4737

-3.3122

-4.6134

0.4109

-0.7483

-0.7349

2.9352

3.1048

3.9901

1.211

2.9226

2.3073

1.2109

2.9189

1.7011

-2.1302

-2.1768

-3.3154

-3.2474

-4.6534

-5.4677

-4.7212

1.67

2.3067

-0.7216

-0.0119

-0.736

0.0547

-0.7243

-2.18

-0.1264

1.4672

-0.821

-0.1774

-0.0141

-1.7805

-0.7523

0.1098

1.0784

-0.437

-1.1365

-1.358

0.2603

-2.8218

-2.6075

-2.2406

0.9333

-0.1676

-1.8809

-0.7723

0.8766

-0.6889

-0.2366

1.2696

-0.9158

-0.0818

-0.4333

0.1117

-0.7014

1.4494

-0.5719

-0.3144

0.0264

0.3081

-0.1466

-1.5301

-0.2184

1.207

-1.7912

-0.3188

-0.4809

1.9964

1.7047

1.8559

-0.042

-0.4142

-1.6431

-0.0356

-1.408

0.0292

1.4011

0.1464

0.3078

-1.2343

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0394071F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

27.29

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

30.503

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10130415 120 18187360996015579195

10219947 1 18060142037335925855

12725867 57 18342175557242069148

12932764 1 17458614662493505095

13922767 16 18341887502992496577

14252887 29 18411142419852410995

14648413 74 17970918988266732265

14993402 34 18131078146577262623

15477762 27 18411983585287389647

15501101 241 18060131024997444410

161256 15 18410849975592523148

16945 1 18058997454252520298

20201158 50 18408046216778582843

20339313 130 18334583451401878957

20559304 39 18130794490242234705

20645477 70 18335980982521388647

20653091 64 18335988665568716505

20708731 107 18337680835512416791

20711985 344 17973449793081544442

20820808 20 17676778689844782252

20871998 22 18339078177183866662

21524375 3 17396698061245090901

23526113 38 17968101914795958883

23552333 60 17895194368410509146

2748010 2 18197208144580779286

7364860 26 18268994361321352517

81228 2 18120096074152162217

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

235.22

5.73

1.9

1.05

7.78

0.61

-0.3

-1.92

0.3

-1.01

0.22

-0.59

0.11

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

439.747

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

148.2

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

24

26

7

23

16

8

17

30

27

28

10

22

29

11

19

20

25

6

14

21

18

4

2

13

12

3

9

15

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.9

10 0.91

2 -0.9

4 -0.11

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 12 hydrophobe

1 2 acceptor

3 1 2 10 anion

4 3 6 7 8 hydrophobe

5 3 4 5 9 11 hydrophobe

12

1

0

1

0

0

0

0

1

1