80029

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

15

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

5

5

6

7

7

7

9

9

9

10

10

10

11

11

11

2

3

4

7

9

10

8

11

8

8

12

13

14

15

16

17

18

19

20

21

22

1

1

2

1

1

1

1

1

2

1

1

1

1

1

1

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

1.1749

1.1623

2.4632

1.1871

-2.5645

-1.6723

-0.2344

-1.5503

1.2571

2.6621

-3.885

-0.1639

-0.2327

0.3158

1.4472

2.0789

2.4607

2.0073

3.7015

-4.0108

-4.5975

-4.0792

0.0112

1.614

-0.4874

-0.389

-0.6493

0.6157

-0.6022

-0.1267

2.166

-1.8763

-0.276

-0.3066

-1.696

2.0223

3.2384

1.7107

-2.426

-2.2339

-2.0428

0.8086

-0.7573

-0.6214

-0.4227

-0.1966

0.421

-1.8703

0.6836

-1.0291

0.4804

-0.0644

1.1043

0.6166

0.2771

1.5315

0.4275

1.6398

1.0129

1.662

-0.3066

1.4149

0.9099

0.3488

0.9524

-0.7427

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001389D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

10.6788

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10.149

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17918272030687264606

12326174 3 18200888369223867668

12932764 1 18337402637970461559

14128692 85 17676778556648152334

14344429 50 18340777008553108966

17041 49 18271251525665014697

17841504 4 18411133632317311081

20653091 64 18410582790072025432

20711985 327 18059576845319775194

20711985 344 17696500397925736028

21524375 3 17482828261493766152

23235687 12 18060135479099992135

23380061 451 18335708229942377746

23552449 11 18343305889623603067

3248919 1 17418103134982394651

5084963 1 17530685394371933975

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

200.88

4.77

1.75

1.18

4.29

0.81

0.43

-1.69

-0.99

-1.66

-0.63

-0.33

0.03

0.15

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

359.403

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

130.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

35

9

19

8

30

13

17

34

39

15

41

18

3

26

20

25

12

5

44

42

6

36

32

46

2

22

40

43

24

4

23

28

38

14

31

27

7

45

21

29

10

11

16

33

37

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 1.24

10 0.28

11 0.28

2 -0.55

3 -0.55

4 -0.7

5 -0.43

6 -0.57

7 0.06

8 0.66

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

1 4 acceptor

1 6 acceptor

11

0

0

0

0

0

0

0

1

1