3821

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

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

1

2

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

9

9

10

10

11

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12

13

13

13

14

14

15

15

16

11

8

4

13

25

5

8

10

6

17

18

7

19

20

9

21

22

9

23

24

11

12

14

15

26

27

28

29

16

30

16

31

32

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

2

1

1

4

3

5

8

10

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

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21

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25

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32

-1.0947

1.7758

0.6909

0.7368

1.5947

1.9769

2.7523

1.5429

1.9812

-0.6918

-1.5707

-1.106

-0.0488

-2.8634

-2.3987

-3.2774

1.1031

2.5329

1.1359

2.6159

2.9817

3.7125

1.0919

2.6138

1.6357

-0.5192

-0.1244

0.458

-1.081

-3.5608

-2.7291

-4.2856

-2.3694

-1.8776

-1.4618

-0.2911

0.7771

1.9569

1.4753

-0.7042

0.4187

0.1244

-0.7578

1.4205

-1.1535

-0.3439

1.8344

0.9521

1.1873

0.325

2.559

2.6404

2.3238

1.0567

0.8465

0.0032

-1.7559

2.1311

-2.0785

-0.4373

-0.8328

-1.0196

2.8366

1.273

0.8733

1.0184

-1.416

-0.522

-1.2489

-0.3493

0.8732

0.7252

1.6475

-0.15

0.479

-0.4574

-2.6297

0.8002

-0.1361

0.4925

-2.1382

-1.6049

-0.0048

-0.9222

1.5276

0.5456

2.1222

2.4393

-1.6629

-1.0222

-3.2136

-3.2819

-2.4643

1.289

-0.3934

0.7381

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000EED00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

48.0121

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.371

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12251169 10 18114454643283242456

12326174 3 17844250618445228926

12382932 28 18261962971692595289

12423570 1 11736883608469052806

12696612 119 18187081745658068832

13027679 85 17109020236735557770

14787075 74 16022557106272895592

14817 1 15820434278744216215

15557651 10 17843971570288460576

15775835 57 18059004094340772392

15852999 172 18342454837864946989

16945 1 18261674882202582217

19765921 60 14907599208522059747

20361792 2 14418132885528269633

20511035 2 18342448219125119504

20559304 39 17750530498178134785

21524375 3 18201434839198117048

21947302 44 18200883868071904113

22112679 90 16475160046934613023

23419403 2 15473649488444331338

23526113 38 17768844998911480463

2748010 2 18188784855252587765

5845 1 14542576491970504014

68419 9 17913742154560708270

7364860 26 18336832991767341538

81228 2 16839646953299306942

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

320.29

4.06

2.27

1.72

1.26

0.36

-0.98

-1.88

1.57

0.17

0.11

-0.63

0.7

0.16

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

668.351

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

181.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

3

11

12

9

8

5

10

4

1

6

13

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.18

10 -0.14

11 0.18

12 -0.15

13 0.27

14 -0.15

15 -0.15

16 -0.15

2 -0.57

25 0.36

26 0.15

3 -0.9

30 0.15

31 0.15

32 0.15

4 0.47

8 0.45

9 0.06

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 cation

1 3 donor

6 10 11 12 14 15 16 rings

6 4 5 6 7 8 9 rings

16

1

0

1

0

0

0

0

1

2