5359375

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

8

7

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

3

-1

5

1

1

1

2

3

4

4

4

5

5

7

7

7

7

8

8

9

9

9

11

12

10

21

10

11

8

18

19

6

12

8

9

13

14

10

15

11

16

17

12

20

1

1

2

1

1

1

1

3

1

1

1

1

1

1

1

1

1

1

2

1

8

4

7

10

15

1

1

11

3

9

12

5

20

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

-2.3121

-3.3019

2.0097

-2.8021

3.6298

4.6991

-0.7455

-2.2708

0.0431

-2.6919

1.5585

2.1841

-0.5011

-0.4092

-2.7427

-0.2201

-0.2702

-2.4613

-3.8176

1.6373

-2.584

1.918

0.766

-1.7521

-1.6394

0.6966

0.755

-0.5466

-0.4626

-0.5487

0.7702

-0.5746

0.6181

-1.4508

0.3012

-0.4099

0.3477

-1.3917

-1.6745

-1.5739

1.5521

2.7139

0.5435

-1.1395

-0.1801

0.0145

0.0075

0.1469

0.8667

0.7013

-0.4592

-0.0781

-0.2435

-0.18

1.44

1.4781

1.689

-1.0378

-1.0911

-0.945

-0.0454

-0.261

0.0386

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0051C70F00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.1561

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

25.431

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12162725 195 18269552754161121761

12932764 1 18336846202960455195

14325111 11 18411141333478613074

14390081 3 18410579457076975337

14897335 6 18409163290384954054

15775835 57 17988927751504828341

19973954 147 18410020909549512849

20645464 45 17676210169091859571

20645477 56 18334861593426004109

20653085 51 18054520114477138953

20828058 44 9367356911961010500

20871999 31 13686301244974228209

21293036 1 16702300169862142056

23402539 116 18042400399673473243

23557571 272 18271252711102303279

305870 269 17749383733067201298

3248919 1 18058728000963403563

6333449 129 18410293631472434603

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

214.4

7.03

1.55

0.83

5.59

0.06

0.02

-2.24

0.23

-0.63

-0.04

-0.47

-0.04

0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

412.321

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

129

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

56

34

30

42

18

11

52

17

32

14

28

8

15

46

4

55

49

29

25

40

50

36

54

47

6

12

51

20

13

2

9

24

53

21

10

37

48

16

5

26

7

3

31

22

23

38

45

41

33

27

19

44

39

43

35

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.65

10 0.66

11 -0.29

12 -0.02

18 0.36

19 0.36

2 -0.57

20 0.15

21 0.5

3 -0.85

4 -0.99

5 1.36

6 -0.49

8 0.33

9 0.14

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 2 acceptor

1 4 cation

1 4 donor

3 1 2 10 anion

12

1

1

0

1

1

0

0

1

1