5918804

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

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

4

-1

8

1

1

2

2

3

4

5

6

6

6

7

8

9

9

10

10

11

11

11

12

13

13

14

14

15

15

16

16

17

18

19

20

19

21

30

21

8

8

7

9

26

10

15

13

14

12

16

12

19

21

22

17

23

18

24

17

18

20

25

27

28

20

29

2

1

1

2

1

2

1

1

1

2

1

2

1

1

1

2

1

1

1

1

1

2

1

2

1

2

1

1

1

1

1

7

-1

6

10

16

12

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

-5.3099

-5.9099

-5.0054

6.767

6.2424

0.5479

-0.3827

5.9231

1.8906

-1.5593

-3.9299

-2.7051

2.8526

2.275

4.5651

-1.8286

4.1866

3.6091

-4.193

-3.0503

-4.985

-2.4885

2.571

1.5577

-1.0468

0.3618

4.9038

3.8676

-3.2375

-6.6357

1.4641

-1.0408

-2.358

0.4648

-1.6481

0.7198

-0.2511

-0.4636

0.4242

0.1736

-0.3529

-0.7673

1.4385

-0.8867

-0.1647

1.5881

1.1448

-1.1806

1.0666

2.0011

-1.3718

-1.8029

2.4634

-1.703

2.3371

1.6203

1.9614

-2.2118

3.0384

-1.6991

-0.6683

-0.9673

0.6689

-0.3923

-0.6741

0.7266

0.7181

-0.4103

0.4427

0.3827

-0.019

0.3232

0.4558

0.1449

-0.1229

0.0469

0.1735

-0.1373

-0.354

-0.2946

-0.0431

0.5679

0.6847

0.1243

0.0363

1.153

0.1936

-0.3641

-0.5498

-1.0152

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005A505400000001

Energy

MMFF94 NoEstat

7

2.1.0

Szybki TK

OpenEye Scientific Software

2019.06.18

72.8026

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

55.972

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10595046 47 18334296453123618876

11089746 13 14129059248730872126

11315181 36 18131071528038090177

11524674 6 16415479372355650495

12107183 9 17542498340947222496

12166972 35 18114186362620476220

12236239 1 17821727226245989218

12616971 3 14620790526648388696

13167823 11 18412260631725296658

13288520 33 18413388752852813901

13668630 136 17346601880536953710

14251718 22 18408605864086380060

14350574 20 18343303686474282864

14528608 73 18186523215684697180

15183329 4 18260547775926842330

15196674 1 18410572898604177937

15348495 7 9006763286028479374

15788980 27 17703785916558774836

15961568 22 17677612132781805812

17844677 252 18341618135054404945

1813 80 14620798214687386544

18681886 176 18412541038057010704

18927931 339 18334018306994631899

19489759 90 17967813851381295427

200 152 17918274242500470248

20645477 70 18202286892459509182

21054139 6 18040151842428163138

21150785 3 16950285147630130538

21267235 1 18334860563219266235

21623969 137 17418098719434287606

21709351 56 18334572451515952148

221357 26 18412259545140983264

22393880 68 18335978679859397946

2297311 6 18409731777068126129

23402539 116 18260545619299313253

23522609 53 17985016848685532617

23557571 272 18411704283353030141

23559900 14 18411974775972017937

29717793 49 17704076162233360764

3004659 81 18408601453249964752

335352 9 18408880742853355925

3545911 37 18335138665934759241

4073 2 18187370930137973490

4214541 1 18410573972614936345

5104073 3 18413666902870892625

542803 24 16370725920120188608

59755656 215 18408884018705763518

59755656 520 16153714202144769769

7062679 117 18334858324950467683

7495541 125 17917990615834899632

77779 3 18410572877197874273

Shape

Multipoles

8

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

387.88

16.45

1.91

0.77

9.29

0.06

0

4.63

4.01

-1.71

0.03

-0.18

0.04

0.92

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2019.06.18

838.32

Shape

Volume

7

2.0.4

Shape TK

OpenEye Scientific Software

2019.06.18

211.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

4

2

3

Charge

MMFF94 Partial

2

2.3.0

OEChem

OpenEye Scientific Software

2019.06.18

30

1 -0.57

10 0.42

11 0.03

12 -0.14

13 -0.15

14 -0.15

15 0.13

16 -0.14

17 -0.15

18 -0.15

19 0.54

2 -0.65

20 -0.14

21 0.71

22 0.15

23 0.15

24 0.15

25 0.15

26 0.4

27 0.15

28 0.15

29 0.15

3 -0.57

30 0.5

4 -0.52

5 -0.52

6 -0.46

7 -0.49

8 0.91

9 0.1

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

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 4 anion

1 5 acceptor

1 6 donor

1 7 acceptor

3 2 3 21 anion

6 10 11 12 16 19 20 rings

6 9 13 14 15 17 18 rings

21

0

0

0

1

1

0

0

1

4