273707

1

2

3

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5

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7

8

9

10

11

12

13

14

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16

17

18

19

20

21

22

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26

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28

8

8

8

8

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

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5

6

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16

5

13

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7

17

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9

10

11

19

12

20

12

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22

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1

1

1

1

2

2

1

1

1

1

1

1

2

2

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

5

1

6

7

17

3

1

6

2

5

8

18

3

1

2

5

10

1

2

3

4

5

6

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9

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28

0.64

0.6252

2.747

2.7

0.0541

0.0442

-1.4431

-1.4519

-2.6034

-2.6214

-3.8094

-3.8183

1.9981

1.9823

2.4642

2.4924

0.4521

0.4318

-2.5869

-2.6187

-4.7515

-4.7673

2.1504

2.0621

3.5565

2.2098

2.092

3.5838

-1.8074

1.8306

-1.0033

1.3728

-0.6077

0.6263

-0.5384

0.5446

-1.1191

1.1155

-0.5619

0.5483

-1.8603

1.8951

-3.1572

2.7222

-0.3904

0.4101

-1.9731

1.9695

-0.988

0.9666

-3.2242

-3.9932

-3.2008

2.2588

3.7367

2.7742

-0.0661

0.0385

0.4341

-0.8684

0.4705

-0.4923

0.4193

-0.4262

0.8744

-0.8701

0.4417

-0.425

-0.015

-0.0261

-0.604

1.1148

1.4721

-1.4979

1.5407

-1.5365

0.776

-0.7498

-1.6488

-0.0262

-0.5654

2.0635

1.0464

1.0649

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00042D2B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.0318

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.552

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18340206409431790604

10608611 8 18333445439671612861

10980938 120 18410294756447943585

11680986 33 18333736823232554507

12839892 36 18050833709207819834

13380535 21 18334585671857623561

13380535 76 18189329246436032363

14648413 74 18335979796524553625

15219456 202 18333449859187432225

15490181 7 18124593347408483708

15502708 68 18339081621831728896

16945 1 18342175565852979243

18186145 218 18058179503453789449

19049666 15 18335698313063780109

20600515 1 17611445464267263680

20645477 70 18409160005310102783

20711985 344 17332246394774221026

20871998 184 17684657918981358227

21029758 11 18122900932630470542

21061003 4 18194694674227645291

21501502 16 18335140895180703613

21639500 275 18341885320658668741

22182313 1 17968093136531385727

23402539 116 17761762979960746206

23419403 2 17681796715143390372

23559900 14 18186519895157980279

2748010 2 18186519904196164815

3071541 158 18189336779576502622

3071541 250 18268156361572267494

458136 41 18193581048978385145

4663303 62 18411979156727331089

495365 180 18270943735297333841

5902787 121 18115301168357618514

6049 1 18114754750233952891

633830 44 17916320509133196489

7364860 26 18412825784975698890

81228 2 17475519369891133186

84936 31 17988348317688548990

9709674 26 18334577945296393323

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

305.8

5.85

2.99

0.93

3.29

0.52

0.04

0.07

0.03

-4.07

0.07

0.04

-0.18

1.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

648.686

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

171.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

25

24

15

23

16

2

31

18

27

30

17

20

9

21

13

19

8

22

10

7

14

5

29

26

6

28

11

12

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.41

10 -0.15

11 -0.15

12 -0.15

13 0.66

14 0.66

15 0.06

16 0.06

19 0.15

2 -0.41

20 0.15

21 0.15

22 0.15

3 -0.57

4 -0.57

5 0.37

6 0.37

7 -0.11

8 -0.11

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 3 acceptor

1 4 acceptor

4 5 6 7 8 rings

6 7 8 9 10 11 12 rings

16

2

0

2

0

0

0

0

1

1