521716

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

34

35

8

8

8

7

7

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

1

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

7

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10

10

11

11

11

12

12

12

15

15

17

17

13

14

16

13

16

31

14

16

32

8

9

13

14

8

10

11

12

18

19

15

20

21

22

23

24

25

26

27

28

29

30

17

33

34

35

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

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16

17

18

19

20

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35

-0.1782

0.1718

3.8757

1.8617

2.0363

-0.035

-1.8786

-1.5286

0.1401

-2.8376

-2.5798

-0.6192

0.5087

0.6996

-0.6687

2.6787

-1.647

-2.0894

-1.9375

1.1925

-0.1377

-2.3841

-3.7592

-3.125

-1.9303

-3.488

-2.8741

-0.1554

-0.9521

0.1075

2.2827

2.5861

-0.4104

-2.1784

-1.9366

-0.6826

0.9508

0.6358

-0.1164

0.7001

-0.4325

1.3466

-0.0761

-1.8701

1.2074

2.1693

2.095

-0.4048

0.487

-2.8287

0.4061

-3.5868

-0.7957

-0.2055

-2.1786

-1.9255

0.6503

0.6887

2.1908

2.3265

1.6658

3.1569

1.7262

3.0967

2.3439

-0.2236

1.1947

-2.9779

-4.292

-3.5173

2.1023

-2.2863

0.404

1.2184

-0.9736

-0.3054

0.2158

-0.2918

-0.8267

1.4141

-0.8778

0.6831

1.1196

-1.2758

-0.0177

0.2232

-0.5253

0.3174

-1.3046

-0.7752

-1.888

2.2399

1.1254

1.8041

-1.7441

-1.228

-0.5046

1.5958

1.0023

-0.0859

2.137

-1.6706

1.0268

0.1044

-1.5679

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0007F5F400000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

67.5118

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

40.636

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12326174 3 17609498220220547291

12423570 1 11966824492239044623

13024252 1 14779531375615890156

13380536 261 17467083267836656756

14617773 55 17898575533969003044

14648413 74 17473267574346236321

14817 1 12127651260593021530

15852999 172 18044094558171058049

15906896 17 18187654642708197243

16945 1 18335696191096254092

18410436 195 17548692336691979447

19765921 60 17345199895731913937

20233049 118 17975391818986271799

20600515 1 17196871684046788390

21524375 3 18260269607558225120

22112679 90 17904784506153899783

23402539 116 18129653222831858303

23419403 2 16411588200055935430

2748010 2 18193297212086231367

305870 269 18124035632935923568

427121 178 17844551953851746715

430814 3 18263626386635063338

5845 1 11484879400152727134

7364860 26 17763748685138345961

81228 2 18196379340552438059

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

322.28

3.69

3.08

1.62

1.28

3.96

0.05

-2.77

-0.62

-1.64

0.46

-0.08

-0.37

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

663.48

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

183

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

6

2

5

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.57

13 0.57

14 0.57

15 -0.29

16 0.69

17 -0.3

2 -0.57

3 -0.57

31 0.37

32 0.37

33 0.15

34 0.15

35 0.15

4 -0.49

5 -0.49

6 0.12

9 0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 17 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

4 7 10 11 12 hydrophobe

6 4 5 6 13 14 16 rings

17

0

0

0

0

0

0

0

1

5