70492372

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34

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-1.4364

-3.6148

0.0735

0.6295

0.741

2.0701

1.7945

3.1393

2.8152

3.7559

-2.4127

-2.0553

-3.399

-2.1006

0.1823

-0.0112

0.5333

1.1619

-0.0205

2.2337

2.1862

1.2632

2.3232

3.9625

2.7689

3.4389

2.3166

4.4891

4.3333

-1.5108

-4.2219

-1.4969

-1.566

-3.0232

-0.155

0.1908

-0.0301

-1.3873

0.48

-1.3952

1.5742

-1.1939

1.3962

0.2035

0.5309

-0.9851

-0.7539

1.5247

0.7086

-1.7429

-2.1393

-0.3523

0.911

-2.3893

-0.6891

2.5161

1.7195

-1.8916

-1.4889

2.3004

1.3851

0.2756

0.2968

-1.6432

-1.219

2.3445

1.062

1.9592

0.1127

-0.1456

-0.0872

-0.5752

1.2085

-1.098

1.0132

-0.0245

-0.1057

0.0283

-0.5548

1.0042

0.8262

-1.6022

-0.8855

-1.3941

0.219

1.7815

1.8734

-1.536

-1.9272

0.8213

1.9636

-0.231

0.9621

-0.1211

-1.0801

-0.7863

0.9566

1.6668

1.349

-1.2005

-2.4376

-2.001

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0433A0D400000002

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

24.5107

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10608611 8 18334853909334015717

107287 299 18341897432476953880

10922523 26 18335417967599827172

10980938 120 18060422425938942638

11471102 20 18202565072774135184

11615757 297 17846785125922848283

124424 183 18262789675619370498

12654215 9 18341889654707931780

12932764 1 18334012778707129179

13839132 238 17896307039596560117

14251717 144 17988924465828603246

15219456 202 18409166614578708905

15375462 6 18114183081206802900

15653759 3 18186802474004472464

15775835 57 18059575853361600100

16945 1 17918274255559289282

17844478 74 18335426776551318841

18175812 5 18335140929260919215

18186145 218 18337681810491312618

19049666 15 18190740830092129991

20201158 50 18341616988308445938

20279233 1 18334860519425769267

20606313 2 18273215287833957102

20645464 45 18334012796261213547

20645477 70 18201155468671024654

21639500 275 17917418865424858224

21730867 7 18412548729815793414

22802520 49 18338230453745452604

22854114 111 18272088339902489696

23402539 116 17895186731979872887

23557571 272 18040998470860698653

23559900 14 17967813808474171326

474 4 16485544728443354128

57812782 119 18259984872806487486

74978 22 16916498280457961536

77492 1 16271927112246344147

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

278.15

6.35

1.65

1.24

0.57

0.14

0.11

-0.03

-0.04

-0.71

0.24

0.4

0.21

1.24

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

558.848

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

162.4

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

2

10

3

14

13

6

5

11

8

7

12

4

9

1

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

9

1 0.05

11 0.01

12 -0.3

13 0.08

14 0.18

2 -0.57

3 0.26

30 0.15

31 0.15

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

2

3 1 2 11 cation

5 1 2 11 12 13 rings

14

0

0

0

0

0

0

0

1

1