68466544

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

17

17

8

7

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

3

4

4

4

5

5

5

5

6

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6

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8

10

11

11

11

12

12

13

13

13

14

14

15

15

16

17

15

16

9

9

10

24

6

7

8

9

11

18

19

10

12

13

20

21

14

15

22

23

16

25

26

27

28

17

29

30

31

17

32

1

1

2

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

2

1

1

1

1

2

1

1

1

1

1

5

6

7

8

9

3

1

2

5

10

1

2

3

4

5

6

7

8

9

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17

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32

-3.5475

3.7301

-2.0795

-0.1641

-0.6202

-1.6913

0.6317

-0.3206

-1.0869

0.8432

-2.0649

1.5137

0.6311

1.916

-3.108

2.6091

2.8083

-2.5922

-1.34

-1.2482

0.1113

-2.4736

-1.1891

-0.2128

1.3537

1.6014

0.8282

0.2183

2.0666

-4.0224

-2.7275

3.6631

3.2529

2.1018

-2.2249

-1.1414

-0.9158

0.0375

-0.1803

-2.0324

-1.5306

-0.3512

1.0835

0.5753

-3.0569

0.2087

2.0484

1.1536

0.9717

-0.5267

0.5376

-2.5451

-1.623

0.6083

1.6662

-1.3962

0.7118

-2.6286

-3.8322

-3.5688

0.0667

1.521

2.5894

1.4254

0.5783

-1.2181

0.8809

1.6953

-0.6246

-1.1528

-0.2125

-1.6239

0.7188

1.1545

-0.1065

-0.9651

-1.038

1.8193

-0.6544

-0.3158

1.0647

-1.4277

-2.0646

-1.9079

-2.5455

0.7926

0.1998

2.6747

-2.0299

-0.7702

-1.7874

-0.1639

2.8833

-0.9427

-1.5261

1.561

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0414B77000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

43.54

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.46

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11582403 64 14830710356070311018

11725454 13 15550452892479139738

12423570 1 13747583852440276451

12491281 212 18336822086998546116

13024252 1 16736068516971976030

13380537 58 18057299868650289906

13464514 151 18055924186087898764

13583140 156 16625419147821609338

14004458 79 17481948600735918511

14617773 55 17606098805087478562

14713325 29 18192737693827412884

14787075 74 16308531241488241470

14817 1 13104482305798679899

15490181 8 18336817602983948551

15534591 1 18114467871998895644

15906896 17 18263632013058499891

16945 1 15795379183370083074

17357990 137 18263629715240447024

19837323 101 18270668878796238767

20510252 161 17679862884058032288

20511035 2 18340472379555905354

21503847 285 17549548410111787297

21524375 3 18337939109113048957

23419403 2 17399854411035280579

23557571 272 17481691375339843328

23558518 356 18337660911629070703

298252 57 18413666911513599724

3250762 1 18266480736149027095

430814 3 18187353299260156809

6442390 28 18131357431816906271

7364860 26 17626371334408789229

81228 2 17411042242590895399

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

342.74

4.98

3.34

1.69

1.22

0.46

0.33

-6.35

-0.4

1.54

-0.69

-0.68

0.31

-0.29

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

707.893

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

201.5

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

20

3

11

21

7

13

17

12

10

5

4

8

16

9

19

6

15

2

18

14

23

22

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.29

10 0.12

12 -0.15

14 -0.15

15 0.29

16 0.18

17 -0.15

2 -0.18

24 0.37

25 0.15

29 0.15

3 -0.57

32 0.15

4 -0.55

5 0.2

7 -0.14

9 0.57

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 13 hydrophobe

1 3 acceptor

1 4 donor

5 4 5 7 9 10 rings

6 7 10 12 14 16 17 rings

17

1

0

1

0

0

0

0

1

2