14943668

1

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8

9

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11

12

13

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18

19

20

21

22

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24

16

8

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6

6

6

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6

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1

1

1

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1

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11

24

11

5

7

15

6

12

9

10

13

8

11

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20

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5

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6

12

3

1

7

4

8

11

14

1

1

2

5

10

1

2

3

4

5

6

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-0.7926

3.5193

2.4244

0.0415

-1.1594

-2.3601

1.1877

0.967

-3.5953

-2.645

2.4125

-1.3617

-2.1552

1.2807

0.061

1.1769

1.5726

-3.7908

-4.4831

-3.511

-2.8087

-3.5436

-1.8244

4.3354

-1.9028

-0.3085

1.5658

0.6093

-0.2072

0.3569

-0.2786

-1.5578

-0.5187

1.7948

0.4467

-0.2545

0.3833

-0.4773

1.3983

-1.4304

-2.3859

-0.6777

-0.039

-1.495

1.857

2.1782

2.4704

0.1503

-0.122

0.195

-0.5009

0.2022

0.4327

-0.3136

0.4425

-0.3517

-0.0969

0.1228

-0.0101

1.5099

-1.3932

1.5186

0.8471

-1.4191

0.0277

0.9694

-0.5251

-0.5829

1.2042

-0.3732

-0.139

-0.0978

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00E405B400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.0576

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12162725 195 18334575741529446197

12897270 3 18413385436742429005

12932764 1 17203314603447574563

13380535 76 18411417314944628567

14325111 11 18411136922278077329

14390081 3 18411417297890976705

15775835 57 18262523709632467804

16945 1 18411701019003740347

18186145 218 18200320909275165213

19021347 11 18409726223058597715

19973954 147 18267024960039210805

20653085 51 18336838532095688400

21028194 46 18342175574400709384

21040471 1 18341608226469563154

21501502 16 18267019462612966787

23235685 24 18413101766821210731

23402539 116 18340756118117102575

23402655 69 18127113192596261893

23552423 10 18195526996045360579

2748010 2 18268153058863872551

305870 269 18116147766667594707

3248919 1 18268136587848726721

5084963 1 18202001018892851587

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

213.5

5.27

1.82

0.69

0.1

0.15

0

-1.38

0.2

-0.37

0.17

0

0.01

-0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

407.461

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

133.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

14

12

3

13

5

9

8

6

4

7

11

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

11 0.66

15 0.36

2 -0.65

24 0.5

3 -0.57

4 -0.9

5 0.5

7 0.33

8 0.23

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 11 anion

3 6 9 10 hydrophobe

5 1 4 5 7 8 rings

11

2

1

1

0

0

0

0

1

1