12924821

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1.2086

-2.9085

3.4687

2.0802

1.1664

1.9382

-0.2976

0.5005

-0.5474

0.2134

-1.865

-1.0993

-2.1383

1.8106

-3.5305

1.7916

1.4172

1.3042

2.4652

2.4173

-0.9036

-0.6072

3.7624

4.077

-1.3185

-3.1595

2.1778

1.093

2.6577

-4.0611

-4.2569

-2.7998

-2.6146

0.9375

2.0434

1.6265

2.391

0.1159

2.0432

-0.3405

0.5625

-1.7067

0.0852

-2.1696

-1.2737

-3.2014

1.5014

1.8653

2.1401

3.4739

-0.412

-0.1588

2.4586

2.5319

1.8439

1.4901

-3.2279

-1.64

-2.4381

-3.8514

-3.8094

0.7247

2.2472

1.9928

0.4611

-0.4436

0.2078

0.3979

-0.5617

0.1656

-0.2911

0.1021

-0.1545

0.2434

-0.2279

0.1579

-0.0752

-0.6897

0.708

1.4295

-1.6014

-0.4533

0.9705

-0.7833

-1.1051

0.6406

-0.7479

0.8104

0.2718

-0.1366

-1.382

-1.2004

-0.3603

1.2678

0.3739

1.3572

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00C5379500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

51.0859

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.467

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10967382 1 18409727322591012628

11680986 33 18337118877928737835

12423570 1 10548978418325511123

12524768 44 18335976467882642599

13140716 1 18409443704715564192

13380535 21 18337121102574032403

13380535 76 18335694009553619467

14790565 3 17691423918428541764

15042514 8 17616250725123353042

15076042 46 17832988630047935557

15490181 8 18336266867780399271

161256 15 18121217575991167164

16945 1 18338228250363425917

193761 8 18410292523381869963

20510252 161 17910678987932527953

20671657 1 18340775831906156149

20871998 184 17690567806781426262

21029758 27 17905059048963788831

21501502 16 18411410722285659427

21524375 3 18263353853569266227

2334 1 18265329701939970216

23402539 116 17551790747605903031

23419403 2 16597380295094785744

23559900 14 18270125738266702244

2748010 2 18336828714006216998

305870 269 18410856568404115905

3071541 12 18340208470805031008

3071541 250 17979365161439152662

352729 6 17976540838300829839

43471831 8 18336540633343684762

54173680 148 17471852984070281682

7364860 26 18341612560080917822

81228 2 17400634317061410184

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

291.97

4.22

3.66

0.74

1.4

1.78

-0.01

-2.27

0.45

-2.11

-0.29

0.02

-0.01

0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

612.776

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

165.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.36

10 0.08

11 0.08

12 -0.15

13 -0.15

14 0.28

15 0.28

2 -0.36

23 0.36

24 0.36

25 0.15

26 0.15

3 -0.99

4 0.27

6 0.14

7 0.14

8 -0.14

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

6 4 5 6 7 8 9 rings

6 8 9 10 11 12 13 rings

15

1

0

1

0

0

0

0

1

1