54694336

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38

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6

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8

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9

38

15

19

10

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12

9

15

19

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23

14

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25

26

27

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28

18

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1

1

1

1

1

1

2

2

2

1

1

2

1

1

2

1

1

1

1

2

1

2

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1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

7

15

19

9

16

3

2

1

12

6

25

16

28

9

2

1

2

5

10

1

2

3

4

5

6

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12

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38

3.8781

-5.8461

1.9323

4.4294

1.6266

-2.0053

2.9138

-4.5867

1.8304

-3.0968

-2.2046

-0.6418

-4.3876

-3.4952

4.2475

0.4824

5.163

5.382

2.726

-6.7992

6.2689

-7.8171

-2.9599

-1.3952

-0.586

-5.2115

-3.6459

0.2382

6.3807

-6.3295

-7.3007

6.2444

7.2552

6.1572

-8.3188

-7.3286

-8.5714

2.8536

-1.8548

-0.7876

2.5072

2.1922

-1.663

0.7753

0.3416

-0.275

1.1298

1.562

-0.5367

1.3307

1.0369

-1.062

0.9812

0.5959

-1.2739

0.0456

-1.1246

-0.281

-2.2793

-1.3605

2.5881

-1.1812

2.4164

1.6914

-2.0822

-0.4313

0.4638

0.0014

0.5906

-2.9056

-1.8067

-2.9262

-1.6835

-2.2445

-1.0021

2.7969

0.0527

-0.3772

0.0076

0.1259

-0.0525

-0.1921

0.0321

-0.3158

-0.0114

0.1759

-0.6218

-0.1283

0.1139

-0.6837

0.1036

-0.0824

0.1218

0.1481

0.0062

0.5561

0.1646

0.8565

0.5084

-0.9515

-0.163

0.3827

-1.0261

0.0558

0.2017

1.5067

0.1212

-0.7329

0.2186

1.0406

-0.0617

1.2796

1.5627

0.0527

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

034291C000000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

84.5681

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

30.447

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10299344 5 18272092708010804275

10411042 1 18266458708073505946

12107183 9 17766283072225266201

12166972 35 18260833695746746764

12236239 1 18273215309488336577

12616971 3 17917703612950332124

13073987 5 18341894082392452929

13167823 11 18413103948733155932

13533116 47 18341049704622324720

13551218 46 18342457024145979023

13668630 136 17676489458526374123

13685833 64 18334859420235732491

13862211 1 18263641776210169402

14251757 52 14764343890273684402

14251764 18 18273496779610761309

14341114 176 18411419526999979005

15196674 1 18411979148380158620

17492 89 18195244408392935194

17844677 252 18411142411204674724

1813 80 17458345229866829293

200 152 18272647939438671720

20028762 73 18272365344082834198

20645477 70 18410572864713613214

21033650 10 16081644453413028773

21065198 48 18343868805260049289

21150785 3 16153714232045990310

21267235 1 18412548682697870742

21344244 181 17967820439650853066

21623969 137 18410301324123372011

21792934 111 18273206487974047521

23522609 53 18123783965049058857

23559900 14 18339070610058354105

23569943 247 17679296365129811538

239999 70 18272373053791054534

3004659 81 18261108548236755912

33532 11 18408322211872948083

3411729 13 15840127004924148728

34797466 226 17275392031871816012

3545911 37 18411418436020451861

4073 2 18115028639771086962

4214541 1 18340484461182890413

46194498 28 17458341983045516604

465052 167 18413110562845642022

5104073 3 18343579612110855961

559249 180 18339638937210161381

59682541 35 18411971482633630306

999808 66 18041009457841060947

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

423.4

18.33

2.19

0.71

16.22

0.16

-0.01

-9.34

-3.36

-2.43

-0.12

0.54

-0.09

0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

901.033

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

233.5

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2011.09.13

1

5

4

6

3

2

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

29

1 -0.23

10 -0.15

11 -0.15

12 -0.18

13 -0.15

14 -0.15

15 0.54

16 -0.15

17 -0.06

18 -0.14

19 0.71

2 -0.36

20 0.28

21 0.14

23 0.15

24 0.15

25 0.15

26 0.15

27 0.15

28 0.15

29 0.15

3 -0.53

38 0.45

4 -0.57

5 -0.57

6 0.03

7 0.03

8 0.08

9 0.08

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

6

1 2 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

6 1 7 15 17 18 19 rings

6 6 8 10 11 13 14 rings

22

0

0

0

2

2

0

0

1

11