70537322

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6

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22

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15

7

31

17

16

32

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1

2

5

10

1

2

3

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-4.4691

-3.747

-2.5122

3.6328

4.3059

5.7331

-0.4722

6.4503

6.2532

-3.1569

-2.7973

-2.1742

-1.455

-0.8319

0.9459

3.3754

1.9784

-4.9824

-3.2946

-2.7823

5.9238

3.9881

6.2865

6.083

7.529

6.0672

5.7574

7.3306

-1.1201

-0.098

1.1242

1.8505

-6.0371

-4.9071

-4.447

-2.6583

-2.8148

-4.1815

-3.6252

-1.8961

-3.0438

0.6116

-2.0513

2.5716

-1.6032

0.4372

0.2249

-0.4378

1.5464

-0.4615

0.2672

-1.075

1.257

-1.4275

0.9045

-0.81

-0.5031

-0.0251

0.6915

-3.398

3.2804

-0.435

1.302

2.2475

2.0239

1.3926

0.1487

-1.4262

-0.6435

-2.4555

1.705

-1.7983

0.9567

0.9742

-0.2784

1.4538

-3.6925

-3.5726

-4.0395

2.8283

3.2948

4.3102

-0.1839

0.054

-0.1445

0.7217

-0.1644

-0.073

0.2316

0.1711

-1.3298

-0.0478

0.0722

-0.0283

0.2119

0.1115

0.3804

0.2443

0.0389

-1.5117

0.1824

1.0633

0.782

-0.5932

-0.6549

1.0862

0.2788

-2.2208

-1.4831

-1.2593

0.3071

0.1421

0.7975

-0.4022

-1.4546

-2.0132

-2.0865

-0.6591

1.1515

0.1482

1.5955

1.7057

0.8049

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0434506A00000003

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

76.2013

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

35.531

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10014705 185 17967247589723200461

10366900 7 17988633091099792979

10411042 1 18050569840067205867

10595046 47 18335702767498396746

10680689 15 18409740568613103602

10912923 1 17967812748175996450

11056379 131 18411989078292234678

11315181 36 18334861623844222508

12107183 9 17759235198844569818

12236239 1 17676203563622120898

12390115 104 17985559861901613833

13140716 1 18339646758593443123

14251764 75 17694791718308235377

14528608 73 18187932820041152276

15183329 4 18335144134193005254

15778101 99 18341338795093067880

16087824 20 18410009920052087341

17834072 33 18260547836177788018

17844677 252 18341059579564222544

20300324 65 18335985349975276650

20645477 70 16701465559570702686

21267235 1 18336271253538432355

21315763 129 18411699929073901984

21426921 1 18411703196509831547

2297311 6 18341621442089240087

23402539 116 18261669363396518846

23557571 272 18339647835918506415

23559900 14 18340760541765041072

245318 6 16881620776127061868

2748010 2 18124580123905721401

300161 21 18040709269132463818

335352 9 18337947996413396895

34797466 226 17988648510586481468

351380 3 12463570673599760820

3545911 37 18334857216437403206

4214541 1 18410012113762387320

441001 317 18411419505804912240

474 4 17458352935686490804

5104073 3 18260830350536351394

531348 171 17703228395364882030

77779 3 18410576163454413170

9709674 26 18200032824323252383

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

383.13

14.08

2.86

0.92

23.9

0.19

-0.24

1.88

-3.58

-4.4

0.78

-0.13

0.17

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

778.194

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

224.2

Conformer

RMSD

7

2012.05.21

0.8

Diverse Conformer

ID List

6

2012.05.21

3

4

7

8

2

5

6

1

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

23

1 -0.36

10 0.08

11 0.08

12 0.08

13 -0.15

14 -0.15

15 -0.18

16 0.62

17 -0.14

18 0.28

19 0.28

2 -0.36

20 0.28

22 0.37

29 0.15

3 -0.36

30 0.15

31 0.15

32 0.15

4 -0.57

5 -0.73

6 0.3

7 0.03

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

7

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

3 6 8 9 hydrophobe

6 7 10 11 12 13 14 rings

20

0

0

0

1

0

1

0

1

2