71816424

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

8

8

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

5

-1

9

1

1

2

3

4

5

6

7

7

7

8

8

8

9

10

10

10

10

13

14

14

16

16

16

17

18

18

19

19

20

20

21

22

11

12

13

15

9

9

11

15

24

12

15

25

20

11

12

13

23

14

17

26

17

18

19

27

21

28

22

29

21

22

30

31

2

2

2

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

2

1

1

1

1

2

1

2

1

1

1

14

13

26

17

27

16

2

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

-2.958

-2.9854

-1.8995

-6.8812

6.5391

7.1135

-4.9026

-4.916

6.2425

-2.7509

-3.5268

-3.5415

-1.6498

-0.2539

-5.6503

2.1999

0.7848

2.553

3.1864

4.8786

3.8923

4.5257

-2.3072

-5.4271

-5.4503

-0.1378

0.6154

1.822

2.929

4.1315

5.267

-2.0216

2.207

-0.889

0.1884

1.1364

-0.4376

-0.8874

1.19

0.2723

0.155

-1.0179

1.273

-0.3116

-0.0636

0.1672

-0.2623

-0.4507

0.6925

-1.0397

0.0923

0.8698

-0.8625

0.623

-1.6594

1.956

0.4177

-0.9533

1.334

-1.7894

1.6259

-1.4862

-1.2884

0.9197

1.6617

-0.4159

-1.3718

0.0465

-0.8627

0.222

-0.5118

-0.3008

-0.8561

0.3401

0.6061

0.146

-0.3601

0.5343

0.8999

-0.4193

1.1413

-0.1592

-0.7662

0.7945

-1.1917

-1.265

0.6227

-0.8173

1.8493

-0.9024

1.8856

-1.5098

1.2876

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0447D4E800000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

60.3616

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

61.022

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10595046 47 18409446985817480778

10730089 173 18342175553501106629

11089746 13 18407761448026043496

11315181 36 18410295830184739688

11524674 6 15267338544200482325

12107183 9 17617373983234256394

12236239 1 18334293145502779465

12390115 104 17417256412619442865

13288520 33 17846777425816509341

13533116 47 18188201014314755050

13668630 136 14836404743801529436

13685833 64 14117800223554876052

1420 363 15123511415212360708

14386348 63 15985384503623215887

14528608 73 18409447020741637032

15183329 4 18272088288046325599

16988056 13 15169679487420016265

17834072 33 18410290320026347152

17844677 252 17203610401939998408

17870717 6 17418095429563055047

18335252 98 17749115508803200771

19489759 90 17917993866840123864

20281389 69 16298382470602853276

20645477 70 16805872993005282442

21033648 144 17749665315502139748

21033648 29 15936676142844669157

21033650 10 18127436478530959560

21150785 3 18411419526794218086

21267235 1 18201435922447493967

21641784 216 16661217932130374492

2297311 6 17632295679474658953

23035841 295 17846779602515784315

23198884 109 18335422361145525563

23402539 116 18342175570749385324

23402655 69 18113901585240792850

23536379 177 18343301449044176326

23557571 272 17274829029724640145

23559900 14 17560226041810252817

29717793 49 18411422800503679886

300161 21 17530683225698253946

3004659 81 18060696216960678648

335352 9 17894354368146141326

34797466 226 17203326749747392008

3545911 37 17022903458338582882

4073 2 16732993058742981018

5104073 3 17168147892734172224

542803 24 18334010588199656474

543368 44 18114465642552088388

59755656 215 16917072144118708238

59755656 520 17530681026538368275

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

402.59

17.48

1.4

1.15

8.19

0.16

0

2.69

-4.41

-0.53

0.04

-0.25

-0.18

-1.87

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

864.35

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

218.9

Conformer

RMSD

7

2012.11.26

0.8

Diverse Conformer

ID List

6

2012.11.26

1

8

7

10

5

9

4

12

11

3

2

6

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

30

1 -0.57

10 0.18

11 0.57

12 0.57

13 0.49

14 -0.14

15 0.69

16 0.03

17 -0.18

18 -0.15

19 -0.15

2 -0.57

20 0.13

21 -0.15

22 -0.15

24 0.37

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 -0.52

6 -0.52

7 -0.49

8 -0.49

9 0.91

Count

Effective Rotor

7

2.3.0

OEChem

ncbi.nlm.nih.gov

2019.06.18

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

12

1 1 acceptor

1 10 anion

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 anion

1 6 acceptor

1 7 donor

1 8 donor

6 16 18 19 20 21 22 rings

6 7 8 10 11 12 15 rings

22

0

0

0

1

1

0

0

1

15