5371560

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

15

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

1

1

1

1

1

1

2

3

4

6

7

7

7

8

8

9

9

11

11

11

12

12

12

13

13

13

14

14

14

15

15

15

2

3

4

5

8

14

15

10

10

12

13

9

11

10

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

1

1

1

2

1

1

1

2

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

8

2

11

9

16

10

2

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

31

2.123

1.2976

3.6187

1.6203

2.0225

-2.7454

-3.0582

-0.0728

-0.8047

-2.2829

-0.68

-4.5112

-2.5289

4.3165

1.6855

-0.3928

-0.4918

-0.2151

-1.7592

-4.9136

-4.8429

-4.8878

-1.4422

-2.8402

-2.9513

5.3221

3.7988

4.3917

1.0831

2.7223

1.2895

-0.0266

0.517

-0.1856

-1.5595

0.8063

1.6825

-0.5056

0.6844

0.4016

0.6006

1.2206

-0.4069

-1.8075

0.9841

-2.4056

0.0139

0.5244

2.179

1.385

-0.6503

0.5959

-1.1235

-1.8667

-2.0025

-2.574

0.7019

1.4681

1.6744

-2.0078

-2.5275

-3.3858

-0.5297

0.7343

0.0726

-0.6816

-1.7759

-0.7828

-0.0613

0.7082

-0.3808

-0.4195

1.9679

-0.1096

0.3415

0.4633

0.4533

-1.3037

2.7921

2.2225

1.9164

0.8781

-0.3899

-0.8454

0.2846

1.372

-0.3154

0.7846

1.2953

-0.3809

1.273

0.7764

0.1755

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0051F6A800000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.1125

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.149

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

14115302 16 18410581716140206367

14252887 29 16916798412867662087

14350558 41 18409732833060427222

14787075 74 17985820669405316770

15207287 21 16877942737373457586

15375358 24 17917992780434879021

15375462 189 18060129951324348023

15775835 57 18273212023458820103

16945 1 18336833082172514815

20201158 50 18341613732802408819

20279233 1 18342459265928782367

20645477 56 18187925015611523381

20645477 70 18059569127395433143

20711985 344 17201094586049443337

21061003 4 17774441706301544129

21069387 34 17022899008937100562

21119208 17 17603581945872980479

22485316 2 18272367581617493343

23402539 116 17313375764200056318

23557571 272 18335419045410174428

23559900 14 18197770004245776314

25610 137 17988926673578911032

3312278 4 18273215283306939929

58051976 378 18408039632382383919

81228 2 16843049598205903009

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

278.21

7.07

1.86

1.25

0.47

1.06

0.15

-0.05

-0.57

-0.11

0.32

-0.22

-0.5

0.21

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

516.529

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

177.2

Conformer

RMSD

7

2009.12.11

0.8

Diverse Conformer

ID List

6

2012.02.08

1

38

52

17

30

49

50

19

41

43

2

20

29

25

33

51

5

34

18

27

23

42

15

22

13

32

44

12

45

6

48

9

24

37

14

36

16

31

3

47

39

11

26

7

40

10

21

4

35

28

46

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 1.51

10 0.62

11 0.14

12 0.3

13 0.3

14 0.28

15 0.28

16 0.15

2 -0.35

3 -0.55

4 -0.55

5 -0.7

6 -0.57

7 -0.66

8 -0.06

9 -0.14

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

1 5 acceptor

1 6 acceptor

15

0

0

0

1

1

0

0

1

1