67881969

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

9

9

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

4

5

6

6

7

8

8

8

9

9

9

10

10

11

11

12

12

13

14

14

15

16

16

16

10

5

12

13

11

25

13

14

26

15

9

15

24

10

13

17

11

18

12

19

14

20

21

22

23

16

27

28

29

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

9

8

10

13

17

1

1

10

1

11

9

18

2

1

11

4

10

12

19

1

1

12

3

11

14

20

1

1

13

3

5

9

21

3

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

1.4697

-2.1292

-1.2743

-1.1749

-1.0141

-3.7684

3.7169

1.7005

0.8317

0.3861

-0.6428

-1.7817

-0.3764

-2.7519

3.072

3.7368

1.4167

-0.0259

-0.1519

-2.3553

-0.047

-2.2428

-3.2146

1.2703

-1.6196

-4.3717

3.2688

4.7966

3.6436

-1.5047

2.749

0.6488

-2.5293

1.9796

-0.2728

0.2746

0.338

0.5954

-0.704

-1.4538

-0.5143

1.4269

-1.1962

0.2

-0.0372

1.1625

-0.4914

-1.8842

-0.1907

2.2693

-1.4905

-2.0774

0.2025

-2.1536

-0.7252

-0.8853

-0.2597

0.8575

-1.3092

-0.7715

0.7927

-1.0426

-1.1539

1.4373

-0.4794

0.6821

-0.4452

-1.1136

-0.2749

0.1334

-0.0049

1.0936

0.5633

1.8928

-1.1804

-2.1074

0.6052

-0.7454

0.6132

2.0176

0.6391

1.5928

-1.8215

2.0513

2.4008

1.7412

2.5145

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

040BCBF100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

27.4724

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.603

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11132069 177 18201996681139477882

11357001 24 18041548166044268057

11680986 33 18049435942424381650

11769659 78 16588298436217790714

12138202 97 18264475209469541740

12186901 62 18337402556397640940

12251169 10 18129664230658815234

12716301 132 18117571625498200456

13024252 1 17241585304364408894

13380535 76 18119515540782069997

13380536 127 18113900459742869036

13380536 53 18339939172276882327

14817 1 15550521242520200487

15219456 202 18199755743234644284

15852999 172 17974841779234796725

15906896 17 17897701215892657869

16945 1 18272089439160825494

19930374 2 18410854343779621175

20388701 513 18336272262443880945

20653085 51 13830136134841619296

20871998 184 18408884022931834277

21524375 3 17829864578200835101

22112679 90 18051702327719871831

23402539 116 18261095375899178493

23419403 2 17771081400934749591

23598294 1 18187362099859318472

2748010 2 18197788695299500215

81228 2 17699264866658908350

90316 7 18336819887690356673

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

280.4

5.34

2.09

1.46

3.06

0.68

0.3

-0.39

3.13

-1.72

-1

0.21

-0.28

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

560.74

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

163.9

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

48

20

52

45

41

11

2

23

33

13

47

14

50

51

28

32

46

19

42

15

40

44

4

49

25

22

43

17

7

27

26

36

18

35

5

8

31

21

39

6

37

30

24

34

29

3

10

9

12

38

16

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.34

10 0.34

11 0.28

12 0.28

13 0.56

14 0.28

15 0.57

16 0.06

2 -0.07

24 0.37

25 0.4

26 0.4

3 -0.56

4 -0.68

5 -0.21

6 -0.68

7 -0.57

8 -0.73

9 0.3

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 3 acceptor

1 4 acceptor

1 4 donor

1 6 acceptor

1 6 donor

1 7 acceptor

1 8 donor

6 3 9 10 11 12 13 rings

16

5

4

1

0

0

0

0

1

2