62965837

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

16

8

8

7

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

5

5

6

6

6

7

8

8

8

9

9

10

10

10

11

11

11

12

12

12

7

9

13

30

13

7

8

18

6

10

11

12

7

14

15

16

9

13

17

19

20

21

22

23

24

25

26

27

28

29

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

1

4

6

16

3

1

8

4

9

13

17

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

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30

0.4184

4.0928

2.5849

0.5071

-2.7655

-1.6872

-0.4393

1.83

2.0291

-2.1833

-3.2665

-3.9618

2.8413

-1.4047

-2.1708

-0.674

1.891

0.2826

2.2779

2.8069

-1.6252

-1.5424

-2.9883

-2.5096

-3.5964

-4.1238

-3.6491

-4.4123

-4.7423

4.7725

2.3517

-0.3743

-1.8605

-0.2982

-0.3273

0.6143

0.8133

0.2358

1.5397

-1.7182

0.2898

-0.4753

-0.7907

0.2474

1.586

0.9247

0.383

-1.0695

1.3776

2.1625

-2.1141

-1.7213

-2.4318

0.28

1.3249

-0.274

-0.9214

0.4988

-1.114

-1.035

0.224

-0.334

0.5108

-0.0625

0.0131

0.6088

-0.2396

-0.4149

0.3439

-0.2883

-1.3073

0.9678

-0.0216

1.6065

0.7867

-1.3009

-1.5017

-0.6861

1.3982

-0.1075

0.5667

-1.1742

-0.5037

-2.097

-1.1637

-1.6949

1.9184

1.1887

0.5394

-0.0818

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03C0C84D00000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

26.9068

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10130415 120 18202005438641078545

10922523 26 18040710381470835125

11543360 7 16371021723107772894

12251169 10 18202007633253192235

12553582 1 18412825750858884942

12932764 1 18334010635723819575

13296908 3 18259700125212455305

13705890 14 17313107449367078906

14144814 61 18341897367941668283

14252887 29 18131361786660621326

15219456 202 18262230122795397261

15375462 189 18408325479762610354

16945 1 18339637961857271057

18619055 16 18408599266721227493

19107657 46 18410856559740419222

20201158 50 18408884027242625706

20279233 1 18261661666725252053

20281407 28 18335419054110430320

20645477 70 18342171189508184391

20671657 53 18411703166571751916

20871998 22 18129111043377002222

21501925 9 18342167873841053792

2255824 54 18267029529757969220

23402539 116 17989482992672565357

23463225 33 18412830170184878399

23552423 10 18194964277856506581

23598291 2 18129666425519063245

23598294 1 18196657285108047856

2748010 2 18194401314738491566

3248919 1 17203334437548570877

7364860 26 18200030797357040944

74978 22 18341327889986012663

81228 2 18053670174419264880

83771 10 18408327682964665000

8809292 202 18261680379755673971

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

254.66

6.61

1.93

0.91

0.39

0.42

0.09

-2.44

-0.07

-0.94

-0.2

0.71

0.03

0.07

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

488.533

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

158.8

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

4

5

14

17

3

16

8

11

13

10

15

7

12

2

9

6

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

10

1 -0.46

13 0.66

18 0.36

2 -0.65

3 -0.57

30 0.5

4 -0.9

7 0.5

8 0.33

9 0.23

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

7

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 13 anion

4 5 10 11 12 hydrophobe

5 1 4 7 8 9 rings

13

2

1

1

0

0

0

0

1

1