71004156

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43

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18

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10

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-0.9492

0.4855

0.4722

1.5835

2.294

-0.8955

-0.9058

0.8187

1.5008

3.4525

1.299

2.8835

-1.5382

-1.5131

-2.7984

-2.7734

-3.4161

0.7535

1.1964

2.3987

-0.8545

-1.2338

-1.6846

0.6975

1.8571

0.1722

1.525

2.5115

1.2582

3.0881

3.9548

4.2038

0.7216

1.8262

0.6052

3.5399

3.4866

2.12

-1.0327

-3.3105

-3.252

-4.3967

-1.5399

0.8382

-0.5994

-2.1871

0.0539

1.3483

0.0188

-2.7573

-2.729

-2.7694

1.7931

2.5111

1.0337

0.7043

-0.1082

1.2627

0.4503

1.1358

-0.3982

0.2392

-0.6683

-3.8479

-2.3575

-2.569

-3.8194

-2.5366

-2.327

-3.8644

-2.4082

-2.4822

2.0286

2.6849

1.0014

2.659

3.4494

2.3609

1.8476

0.1191

0.9299

-0.6119

1.7998

0.3566

1.5719

1.3444

-2.1928

-0.1558

-0.077

0.7436

0.2337

0.0594

-0.489

1.3227

-1.079

1.1383

0.0791

-1.1602

-0.9715

1.3035

-0.7582

1.517

0.4861

-1.1948

1.7534

0.8697

-0.5996

-1.455

0.2555

1.3493

1.6073

2.1041

-1.0367

-0.8605

-2.1083

2.1444

0.7473

1.2345

0.998

-0.1311

-0.7482

-1.4923

-1.143

-1.9363

2.1335

-1.5521

2.4874

0.6528

-2.7764

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

043B6FFC00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

65.2959

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

25.438

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18409442553590553330

12326174 3 18266456499416090490

12423570 1 12525135833646612563

13681431 1 17905892478856686486

14142880 1 18121483915561434745

14181834 199 18194945371299868678

14614273 12 18193826257267235062

14817 1 13734266284226242734

15309172 13 18335982055482484345

15490181 7 18409448124015586162

15775835 57 18262511610714999544

16945 1 17988376874762446552

1813 80 16982667719294507182

18186145 218 18130798875193263080

19049666 15 17753327565533566317

19765921 60 17846204583820390681

20510252 161 17839738510571859434

20711985 344 17760373584073570214

21041028 32 17766853727439563472

21061003 4 17834398921335758075

21296965 12 18041824186475556437

21524375 3 18337951298145637642

21731228 192 18337386153548369760

23419403 2 17036202008754110530

23558518 356 18193837278522672546

23598291 2 17700972146387135733

238 59 18191281850248558621

25 1 18270975573963550612

2748010 2 18335147461747920783

305870 269 18340761563882718512

31174 14 18118410549034246899

3286 77 17827074005400242671

3729539 64 17903393375491107038

430814 3 18131636694268144689

4340502 62 18343302583253172275

4663303 62 18266465308451744341

495365 180 18192141599854299205

576247 118 17618516375894948035

7364860 26 18198343952977030571

77492 1 17274250626858299433

81228 2 17760928845777043018

8272917 22 18127700335857595305

84936 31 18199748042268891207

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

343.98

4.63

3.27

1.54

0.39

2.57

-0.19

-3.63

0.75

-1.62

-0.09

0.22

-0.05

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

691.469

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

204.8

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

5

13

3

10

8

9

6

7

4

11

2

12

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

13

1 -0.53

13 0.08

14 -0.15

15 -0.15

16 -0.15

17 -0.15

2 0.14

39 0.15

40 0.15

41 0.15

42 0.15

43 0.45

6 -0.14

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

5

1 1 donor

4 2 3 4 5 hydrophobe

4 3 7 8 9 hydrophobe

4 5 10 11 12 hydrophobe

6 6 13 14 15 16 17 rings

17

1

0

1

0

0

0

0

1

3