54680783

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

31

32

8

8

8

8

8

6

6

6

6

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

2

2

3

4

4

5

6

6

6

6

7

7

8

8

9

9

10

10

11

11

11

12

12

12

13

14

15

16

17

17

17

7

13

15

31

14

18

32

18

7

8

11

19

12

20

9

10

13

14

15

17

21

22

23

24

25

26

27

16

16

18

28

29

30

1

1

1

1

2

1

1

2

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

6

7

11

8

19

2

1

7

1

6

12

20

1

1

2

5

10

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

31

32

2.9269

-2.2476

-1.1349

-3.9854

-3.646

2.4646

3.3025

0.9771

0.6315

0.0096

2.8171

3.2737

1.573

-0.7953

-1.3997

-1.8098

0.2786

-3.2358

2.7377

4.3505

2.6113

3.8805

2.247

2.268

3.6389

3.9065

1.3756

-0.4031

1.2839

0.1748

-1.8282

-4.9449

1.5833

-2.1589

2.4025

-0.4937

1.6216

-0.856

0.28

-0.5812

0.8276

-1.5105

-1.0313

0.2703

1.7825

1.2454

-1.1028

0.1737

-2.996

0.5433

-1.783

0.144

-0.1279

-1.2676

-1.8539

0.4453

-0.6833

1.0735

2.8401

-3.5409

-3.2562

-3.3829

-2.7415

-0.2912

0.1004

-0.4559

0.463

0.342

-0.4585

0.2549

-0.3757

0.1032

0.1759

-0.0593

1.7394

-1.9075

0.2099

0.2374

-0.1757

-0.0144

-0.099

-0.0799

-0.263

-0.08

2.3235

1.8549

2.1852

-2.3028

-2.301

-2.3008

0.3255

0.5642

0.2424

-1.1183

-1.1099

0.315

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

03425CCF00000002

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

52.9345

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

40.677

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10062212 137 18336532838141572811

10411042 1 16466146711174146375

10759866 29 18040442083401099214

10967382 1 18411980252054839347

10980938 120 18335703818989891803

11132069 177 18271799125078129242

11680986 33 17691959363131636403

12236239 1 17968096392127158450

13140716 1 18340761628470492195

13172582 1 18339066112694461994

13221675 6 18411140225060383706

13538477 17 18335133202799525922

14144814 61 18411700963221919673

14289901 80 16805613572458574961

14790565 3 18269574800482408417

15196674 1 18411135831414458369

15309172 13 18340778078163606651

15375462 175 18341899554248729578

15775835 57 18259988180063174364

16752209 62 18269554948868642281

16945 1 18342174414828124259

1813 80 17242446106928565722

18186145 218 18272376377341432217

193761 8 17691688883334305537

19591789 44 18340211877078671767

20233049 118 18408606946397267244

20510252 161 18200598132371416209

20559304 39 18336541617133723802

20645476 183 18041010582341607886

21267235 1 18410863182564132835

21501502 16 18336817705794190107

22802520 49 18059314118260420734

22854114 111 18186801383167318184

2334 1 18196365038384844539

23402539 116 18271518776036965004

23419403 2 15092179478047688168

23463225 33 18262792969616583170

23493267 7 17894925021978162089

23526113 38 17418105278255270156

23557571 272 17774150357342868586

23559900 14 18273220811858427172

25 1 18337110073066237957

2748010 2 18269271442477551361

3060560 45 18412544288687721556

335352 9 18195244421245597791

474 4 17096379504302818684

528886 8 18412822507910435938

537710 114 18409732854762136437

633830 44 18131355185169559869

7097593 13 17752748165533863138

7364860 26 18124876763631752118

81228 2 17762894772620533299

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

341.08

5.84

2.51

1.05

2.13

0.79

-0.09

-1.19

-0.63

0.46

0.07

-1.15

0.09

-0.45

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

734.803

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

186

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2011.09.13

2

1

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

19

1 -0.36

10 -0.14

13 -0.07

14 0.54

15 0.08

16 0.03

17 0.14

18 0.71

2 -0.53

27 0.15

3 -0.57

31 0.45

32 0.5

4 -0.65

5 -0.57

6 0.14

7 0.28

8 -0.14

9 0.01

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

8

1 1 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 4 5 18 anion

6 1 6 7 8 9 13 rings

6 8 9 10 14 15 16 rings

18

2

2

0

0

0

0

0

1

11