54711397

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31

8

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6

6

6

6

6

6

6

1

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1

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19

6

11

8

28

15

19

11

14

8

10

8

11

14

10

12

13

20

16

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31

1

1

1

1

1

1

2

2

1

2

2

1

1

1

2

1

1

1

1

2

1

1

2

1

1

1

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1

1

1

6

1

8

10

9

20

3

1

2

5

10

1

2

3

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0.8047

2.6885

-5.5087

2.4394

5.1381

0.897

3.0402

2.2657

-1.5875

-0.1953

2.1052

-2.4198

-2.0731

4.4905

-4.223

-3.7375

-3.3908

5.2061

-5.9398

-0.1064

-2.0551

-1.4413

-4.3811

-3.7034

5.3021

4.6655

6.201

1.9177

-6.9856

-5.3769

-5.9142

0.8232

-2.2047

0.4786

2.4313

-0.6362

-0.55

0.1485

-0.9219

-0.8473

-1.3165

1.268

-1.3566

0.1074

0.1855

0.0435

-0.9113

0.5529

1.2496

1.4559

-2.3923

-2.1006

0.5115

-1.3114

1.2946

2.1591

1.4603

0.8849

-2.7904

1.6867

2.39

1.0647

-0.1453

0.3465

-0.2802

-0.3329

0.7169

0.0563

0.0165

0.1494

0.0279

0.1358

-0.1725

-0.9689

0.9215

0.051

-0.1786

-1.0722

0.8181

-0.755

0.6658

0.2652

-1.6731

1.709

-1.8509

1.5452

-0.1571

-1.6817

-1.0271

0.4148

0.4382

0.5643

1.6886

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

0342D46500000002

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

57.0617

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

10354089 29 18408326579332019891

11089746 13 17917982889167556968

11471102 20 18334856134691207086

12107183 9 17692815891516816963

12236239 1 18272650147368288427

12596602 18 13479140090184471093

13760787 5 18113896079008199886

15196674 1 18339079405554971841

18186145 218 17968085452291606491

19489759 90 16558753407754412299

200 152 18201434817849738135

20645477 70 18337107865358836246

21033648 29 17023448829091322821

21267235 1 18342463685545367855

212847 35 18334015003790202436

21421861 104 17823970152731425850

23402539 116 17775559849639744733

23402655 69 18342738524507144063

23557571 272 15051740763396585689

23559900 14 16774073003210113802

2838139 119 18261944151842847373

29717793 49 17775290439437093846

300161 21 18060131025134600867

335352 9 18408886235573240958

34797466 226 16415202346864726840

3545911 37 18342177773809249147

4072396 5 18335973212993810330

474 4 18408324393257112723

5104073 3 18187921845798441770

542803 24 18113336422672117861

57724786 102 17749397021680574356

59755656 520 17894630366222236387

633830 44 18338233894414651030

8272917 22 18410857620697750094

9971528 1 18343019991548008804

9981440 41 17332230404637638448

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

361.66

12.46

1.76

0.89

3.58

0.18

0.04

4.41

0.1

-0.57

0.1

0.35

-0.05

-1.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

781.25

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

201.3

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2011.09.13

2

9

3

7

6

8

5

4

1

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

25

1 -0.23

10 -0.18

11 0.71

12 -0.15

13 -0.15

14 0.49

15 0.08

16 -0.15

17 -0.15

18 0.06

19 0.28

2 -0.53

20 0.15

21 0.15

22 0.15

23 0.15

24 0.15

28 0.45

3 -0.36

4 -0.57

5 -0.57

6 0.08

7 0.03

8 0.08

9 0.03

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

3.2

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

6

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 acceptor

5 1 6 7 8 11 rings

6 9 12 13 15 16 17 rings

19

0

0

0

1

0

1

0

1

7