9882972

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

33

17

8

8

8

7

7

7

6

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

2

2

3

4

5

5

5

6

6

6

7

8

8

8

9

9

10

10

10

11

11

14

14

15

15

16

16

17

18

18

18

19

19

20

17

9

28

12

13

8

11

13

12

13

14

21

9

12

22

10

23

11

24

25

26

27

15

16

17

18

19

29

20

30

31

32

20

33

21

1

1

1

2

2

1

1

1

1

1

1

3

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

1

2

1

1

1

1

1

1

8

5

9

12

22

1

1

9

2

8

10

23

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

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21

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29

30

31

32

33

3.5877

-3.3907

-1.2124

-1.1385

-2.8018

-0.6941

6.12

-2.9468

-3.9859

-4.9201

-3.9755

-1.5111

-1.4789

0.7348

1.3943

1.4828

2.788

0.5801

2.8766

3.5292

4.9622

-3.2986

-4.5018

-5.6148

-5.4969

-3.6941

-4.391

-2.9402

0.9858

0.8352

-0.4996

0.7715

3.4382

2.261

1.8693

0.2423

-0.9914

-0.8204

-0.4978

-0.3015

-0.4779

0.6282

0.1526

-0.502

-0.1698

-0.8336

-0.418

0.7493

-1.5315

0.8024

1.9354

-1.4786

-0.3117

-0.3061

-1.3692

0.7575

-0.6012

0.9627

0.1843

-1.4174

1.7601

-2.4468

2.8068

1.8073

2.1677

-2.3568

0.778

-0.4559

-2.3301

2.1437

0.5384

-0.1345

-0.1361

-0.8462

-0.8152

0.3115

1.3275

-1.2168

0.9776

-0.1218

0.2757

-0.516

0.279

0.696

-0.5128

-0.1152

-0.1267

-1.3767

-1.7701

-0.0776

0.7674

2.1326

1.7573

0.3983

-0.8279

0.0826

0.5967

1.7494

-0.823

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0096CD5C00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

81.3242

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.884

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11471102 20 18343863333903750012

12236239 1 17060621096422303702

13140716 1 18199743825470908026

13581323 91 16081080493756793554

13583140 156 18272652363772035799

15219456 202 18335137621961988873

15375358 24 18408603673600415658

16752209 62 15482675650011124915

17980427 23 14908180880037555808

1813 80 17487638337856566038

18186145 218 18113326518504043444

192875 21 16845577534451838880

19862831 5 16702303472507356885

200 152 17560799918134087890

20645476 183 17131827711884701791

20645477 70 18202285810001137214

21267235 1 18130795559267241142

2297311 6 17022627455298101950

23175994 123 18409173203190663220

23402539 116 16732699462862450558

23557571 272 17458061538855259596

23559900 14 17531245024732808690

2838139 119 18129940079872751641

4409770 3 15251920873837987078

474 4 17916577790896317144

5104073 3 18200590422858024274

5265222 85 17313968410676421746

542803 24 18040719169089954142

602551 16 17023188283358194898

7495541 125 17604154808858899348

77492 1 17060339634372686439

8272917 22 17916877819957880991

9981440 41 16121583405990679842

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

401.49

10.13

1.68

1.35

4.18

0.88

0.04

0.56

0.16

1.35

0.03

-1.46

-0.18

0.62

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

868.866

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

222.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

23

1 -0.18

11 0.3

12 0.57

13 0.69

14 0.12

15 -0.14

16 -0.15

17 0.18

18 0.14

19 -0.15

2 -0.68

20 0.07

21 0.48

28 0.4

29 0.15

3 -0.57

33 0.15

4 -0.57

5 -0.66

6 -0.24

7 -0.56

8 0.36

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 7 acceptor

5 5 6 8 12 13 rings

5 5 8 9 10 11 rings

6 14 15 16 17 19 20 rings

21

2

2

0

0

0

0

0

1

2