68417546

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

17

8

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

2

3

4

4

5

6

6

6

7

7

7

8

8

9

9

10

10

10

12

12

12

13

13

14

14

16

16

18

18

18

17

11

15

19

30

19

8

11

12

15

18

27

9

13

10

14

11

20

21

15

22

23

16

24

17

25

17

26

19

28

29

1

2

2

1

1

2

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

2

1

2

1

1

1

1

1

1

2

5

10

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

4.1136

1.036

-1.6693

-2.861

-4.9199

0.6181

-2.8575

1.3106

2.5212

2.6485

1.345

-0.6752

0.9396

3.403

-1.7578

1.824

3.0457

-4.0566

-4.008

3.4988

2.6955

-0.7046

-0.8417

-0.0002

4.3432

1.5524

-2.8327

-4.2004

-4.8914

-2.8533

-3.2744

3.5906

1.2401

-1.9395

-1.8931

1.3726

0.5808

0.1576

0.3667

1.8068

2.4125

1.5328

-1.0925

-0.6755

1.0992

-2.1521

-1.9456

0.135

-1.322

2.2785

1.9309

0.9667

2.5904

-1.2635

-0.5032

-3.1438

0.5003

0.7283

0.2886

-2.8854

-0.2958

-0.2433

-1.1068

0.0907

-0.8614

0.4551

0.7787

0.3706

-0.2891

-0.6695

-0.1415

1.0756

0.8332

-0.5071

0.1102

0.6172

-0.0472

0.1062

-0.2757

-0.1704

-1.7544

2.012

1.3076

1.3455

-1.0212

0.9721

1.791

-0.8017

0.7955

-0.169

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

0413F80A00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

40.8979

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.743

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11806522 49 18411419488667026752

12107183 9 18126578821302344465

12400797 292 18410015463319868307

12553582 1 18191302672102504699

12596599 1 17986972768338611771

13533116 47 18269834376105879743

14576447 43 18412548721310358958

15352361 1 18340204094249752351

18915474 69 18412265021271803807

19141452 34 17910401580279199576

19422 9 18272096010798534881

20281475 54 18413952789248422897

20291156 8 18340487759638288618

20645477 70 18263354953729863871

21452121 199 18335409133078868384

21452121 99 16443921594618624338

21634736 98 18412267276066252742

221490 88 18335148621431607266

2255824 54 18265617760980674636

23379529 103 18056488253055408926

23402539 116 18120374251216734842

23559900 14 18340476829463563081

23598291 2 18341060635582981969

238 59 18189342444527583241

2748010 2 18047502138321968496

2871803 45 18262794189772352023

46194498 28 17604147125141295493

59682541 52 17982415426809036071

7364860 26 18340204197476400760

9709674 26 18335421313690768987

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

359.44

7.96

3.63

0.9

6.32

0.6

-0.03

-7.49

1.72

-2.07

0.42

0.16

0.04

-0.7

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

755.461

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

204.4

Conformer

RMSD

7

2012.05.21

0.8

Diverse Conformer

ID List

6

2012.05.21

1

31

13

24

35

11

20

36

4

23

37

25

12

30

29

33

9

5

10

19

15

7

26

32

17

28

34

21

14

27

8

18

2

3

6

16

22

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

24

1 -0.18

10 0.2

11 0.57

12 0.36

13 -0.15

14 -0.15

15 0.57

16 -0.15

17 0.18

18 0.36

19 0.66

2 -0.57

24 0.15

25 0.15

26 0.15

27 0.37

3 -0.57

30 0.5

4 -0.65

5 -0.57

6 -0.48

7 -0.73

8 0.12

9 -0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 7 donor

3 4 5 19 anion

5 6 8 9 10 11 rings

6 8 9 13 14 16 17 rings

19

0

0

0

0

0

0

0

1

4