1717871

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25

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-1.7792

-2.1001

-0.0976

4.3553

1.1064

2.1421

2.6987

0.3928

0.7591

2.5516

3.1505

-0.9021

1.3979

-2.0288

-2.4873

-2.6284

2.7776

-3.5567

-3.6981

-4.1621

2.1084

3.4836

1.7923

-1.2093

3.42

3.5452

-3.931

-4.1816

-4.9946

2.3248

1.3381

-0.2914

1.4569

-1.0564

0.3481

3.3019

-0.4096

1.7808

1.1393

-0.2104

-1.7236

0.5463

1.4259

2.1856

0.5115

-0.3024

0.468

-2.623

-1.1688

-0.3985

-1.217

-3.763

-1.6378

-2.1278

2.4023

2.473

-2.3379

-1.8141

-0.4493

-1.8919

-4.3774

-4.1007

-2.7709

2.4123

0.5563

0.3959

-0.9141

0.4631

-0.2503

-0.2013

0.3041

0.9491

0.2181

-0.3993

-0.4957

-0.1607

-1.1916

1.094

-0.2234

-0.9656

1.3198

0.2901

-0.4302

1.5185

1.6283

-0.7684

-0.4339

-0.9386

-1.7564

2.2922

0.4661

-1.2972

0.2542

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

001A366F00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

54.0633

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

35.522

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12236239 1 18130509742627174817

12363563 72 17895467008481308242

12553582 1 18048317743346811458

12596599 1 18268997479383350291

13140716 1 18047191036112094304

13965767 371 17413066151619418113

14787075 74 17342073138324331512

14844126 61 16748171481631236618

15375462 189 18131069389523788521

16945 1 18262238927335838188

1813 80 18196669405532345174

18927931 339 17758396267188944458

200 152 18339636849792751961

20645477 70 18261661666957523351

22112679 90 17560238175541574709

2255824 54 18264495164077756076

23419403 2 13633011257422917817

23557571 272 15791729702381909151

23598288 3 17704069547898971573

23598291 2 18130514019818704262

238 59 17683481308142847583

2748010 2 18117828911583285404

6287921 2 18059580139576197814

6992083 37 17984991383981780361

7097593 13 18199762370480036457

77492 1 18058456563726170789

81228 2 17615103517772738040

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

408.34

6.86

3.1

1.75

0.12

1.02

-0.38

2.62

1.29

-3.12

-0.48

1.81

-0.27

-1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

858.642

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

229.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

4

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

29

1 -0.18

10 0.44

11 0.69

12 -0.18

13 0.62

14 0.03

15 0.18

16 0.18

17 -0.29

18 -0.15

19 -0.15

2 -0.18

20 -0.15

21 -0.3

24 0.15

25 0.37

26 0.15

27 0.15

28 0.15

29 0.15

3 -0.57

30 0.15

31 0.15

4 -0.57

5 -0.57

6 -0.42

7 -0.49

8 0.03

9 0.62

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3.4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 21 hydrophobe

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 7 donor

6 14 15 16 18 19 20 rings

6 6 7 8 9 11 13 rings

21

0

0

0

1

1

0

0

1

3