62137350

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

7

7

7

7

7

7

7

7

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

2

2

2

3

3

4

5

5

6

6

7

7

7

8

8

8

9

9

9

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10

11

12

13

14

14

16

17

18

9

11

13

4

10

14

12

13

17

11

18

15

18

15

27

28

16

29

30

10

19

20

21

22

12

15

23

16

24

17

25

26

1

1

1

1

1

1

1

2

2

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

1

2

1

1

1

1

2

5

10

1

2

3

4

5

6

7

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10

11

12

13

14

15

16

17

18

19

20

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22

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30

0.5107

-2.3526

2.0889

-2.8271

0.8323

2.6362

3.8798

-2.9297

-0.5762

-1.9308

1.1166

2.0919

1.1294

-2.3079

2.868

-2.7864

-3.0904

1.6473

-0.3233

-0.6217

-2.7355

-1.9172

0.8395

-1.9467

-3.4926

1.489

4.0546

4.43

-3.2938

-2.6819

1.6251

0.662

1.1767

0.0487

-0.2506

-1.7053

-1.2672

-2.4727

2.3159

2.1093

0.4744

0.2133

2.0082

-0.1389

-0.9252

-1.3614

-1.1871

-1.3251

3.3822

1.9779

2.6213

2.4656

2.8967

0.2195

-1.9068

-1.9726

-0.687

-2.0997

-3.3418

-2.5065

-0.116

-0.003

1.3932

-1.1006

-1.6255

-0.8596

1.1373

1.4424

-0.7667

-0.0766

-0.5332

0.416

1.0444

1.1001

0.2236

0.6959

-0.6675

-1.7043

-0.7803

-1.808

-0.6153

0.9596

1.5886

2.0546

-1.3665

-2.5601

1.9467

0.9758

1.0636

2.4268

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

03B4240600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

25.9207

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

56.428

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11067466 332 17903937886516468213

11471102 22 17846206735778217188

11578080 2 16733522984635211516

11582403 64 16176978820259473037

12202030 40 18187367687653643515

12363563 72 18334295404961850667

12400797 245 18123188163000592367

12633257 1 18272087145595516496

128993 33 9871205959062754195

13464514 151 10809611581138301740

14115302 16 17894635816456022413

15207287 21 18053925291260476709

15664445 248 15217826629685849935

16945 1 17917427670049792836

18186145 218 11746946364909528470

18981168 100 11095898046501948529

21452121 199 18260837054299947628

21731516 1 18115610230188423769

22721475 48 18413112736120276973

232386 152 18261114011123920094

23559900 14 18051975814933527334

3797600 57 15049473755140731731

549884 4 11314848233636892709

568465 68 17774992462916476504

576247 118 16411859646500268468

81228 2 17697331615752909312

8809292 202 18053948346707939084

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

330.58

5.68

2.54

1.49

0.38

0.53

0.1

-3.48

-1.28

0.6

-0.24

-0.22

-0.41

1.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

723.159

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

177.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

17

35

10

11

37

19

23

9

3

18

24

38

6

34

21

4

20

15

32

14

16

2

5

8

22

28

36

13

31

29

12

26

33

25

27

7

30

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

26

1 0.05

10 0.26

11 0.11

12 0.23

13 0.04

14 -0.3

15 0.41

16 0.08

17 0.14

18 0.47

2 0.31

23 0.15

24 0.15

25 0.15

26 0.15

27 0.4

28 0.4

29 0.4

3 -0.57

30 0.4

4 -0.71

5 -0.57

6 -0.62

7 -0.9

8 -0.88

9 0.26

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 4 acceptor

1 7 cation

1 7 donor

1 8 cation

1 8 donor

3 1 3 13 cation

3 1 5 11 cation

3 5 6 18 cation

5 1 3 11 12 13 rings

5 2 4 14 16 17 rings

6 5 6 11 12 15 18 rings

18

0

0

0

0

0

0

0

1

3