70838040

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5

10

1

2

3

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5

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2.8864

-1.1482

-2.4578

-2.1649

0.2647

-1.0096

-1.7326

-1.2133

-3.1815

-3.4261

0.9508

0.857

2.2292

2.1354

2.8215

4.1891

-3.1272

-1.8366

-0.2771

-0.6936

-1.9669

-1.1321

-1.7905

-2.7469

-0.6399

-1.5024

-0.5663

-3.6321

-3.9851

-2.4933

-3.696

-4.3547

-2.9716

0.499

0.3706

2.5833

4.2088

4.9186

4.5116

2.3222

-1.2183

1.2891

-1.0599

0.1505

0.7568

2.202

2.1918

-1.8733

-0.6195

-2.0041

-0.0007

1.0329

-0.4816

0.5516

-0.2056

-0.7117

0.6313

-0.2799

3.0012

1.6507

2.6779

3.1007

1.7046

2.5194

-2.163

-2.8049

-1.3491

-1.4788

0.093

-0.1679

-2.8747

-1.4871

-2.3777

-0.2286

1.6173

0.7756

-1.8058

-0.3124

-0.4139

-1.3074

-1.6775

-0.3846

0.1873

-0.7595

-0.0717

-1.6375

0.7224

0.5622

1.4746

-0.5677

-1.0211

1.1606

-0.7384

1.4434

0.4939

0.8138

-0.9922

-1.7174

-1.4695

-2.53

-1.8821

0.8551

1.6963

0.4645

-0.3233

1.0653

1.2671

1.9859

1.2601

2.193

0.0412

-0.8357

-1.4924

-1.9825

1.9331

2.408

0.773

0.1014

1.8172

-2.4646

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0438E71800000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

60.7787

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10618630 7 18335701684517850123

11471102 22 17489863843431727192

11578080 2 16734642330305896492

12202030 40 18272371932213687998

12251169 10 16917068914239919567

12363563 72 18188202234117141091

12500047 106 17899958457751731908

12633257 1 17917717910954625939

13583140 156 18049684552912464440

14115302 16 16733252551855634435

14817 1 17343820069169783217

15219456 202 17846499175917054878

15309172 13 17060330855728383574

15375462 175 18260558804828085715

15375462 478 16200158724400677043

15653759 3 18342167848150189480

15848700 24 18264755727064223039

15852999 172 17903892505680964077

15906896 17 16951689065424142045

16752209 62 17895741950949950139

16945 1 18272378563553470109

17357779 13 18268411568813891327

17844478 74 18131630093024911832

19049666 15 17915180122316923554

200 152 16008753506553750088

20361792 2 18041281079592659415

20645476 183 16370993075897584675

20671657 53 17822286950541795453

20711985 344 18113887235459722717

21061003 4 17847056692642154848

21501502 16 18412549842080870168

21731516 1 18114752641146567243

22112679 90 17895206475459378885

22721475 48 18341054106942444186

232386 152 18040994059612865474

23402539 116 18335969939374279182

23419403 2 17835762599496556421

23526113 38 17843948261585282528

23559900 14 18264752312907763418

2748010 2 17345472583638150716

3286 77 17559948990676425363

568465 68 17561075938813725090

576247 118 18338534026354839597

6049 1 17989210309156253988

7364860 26 17761779863666785381

77492 1 16805603625219280796

81228 2 18335141968864784697

8809292 202 17914903028333403500

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

323.4

5.84

2.15

1.54

2.48

0.53

-0.09

-3.31

0.75

-1.77

-0.3

0.27

0.19

0.39

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

655.227

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

191.2

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

10

12

3

8

9

2

4

11

7

6

5

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

13

1 -0.53

11 -0.15

12 -0.15

13 0.08

14 -0.15

15 -0.14

16 0.14

2 0.14

34 0.15

35 0.15

36 0.15

40 0.45

5 -0.14

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

4

1 1 donor

3 2 6 7 hydrophobe

4 3 8 9 10 hydrophobe

6 5 11 12 13 14 15 rings

16

0

0

0

0

0

0

0

1

3