389

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

5

5

6

6

6

7

7

8

8

9

21

9

7

17

18

8

19

20

6

7

10

11

8

12

13

9

14

15

16

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

3

5

9

14

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

1.8048

2.1874

1.1909

-3.6384

-0.3478

-1.3127

1.096

-2.7317

1.7515

-0.3474

-0.7343

-1.3291

-0.9678

1.6973

-2.7437

-3.0874

0.6966

0.7219

-3.3331

-4.5667

2.2261

1.5544

0.4928

-1.8622

0.4419

-0.4239

-0.0878

-0.7202

0.1318

0.4732

0.4086

-1.2951

-0.9032

0.8126

-0.9566

0.9545

-0.7686

-1.6646

-2.667

1.2949

0.6367

2.325

0.7052

-1.2611

-0.354

-0.7291

0.9886

-0.1571

0.5549

0.3699

-0.1172

1.7038

1.5342

-0.8895

-0.6798

1.4407

1.0933

0.8819

-1.2227

0.06

-1.196

-0.3565

0.2683

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000018500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

0.2509

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.579

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 16588034532463815265

12897270 3 18343023311061869393

12932741 1 17822866290254169371

12932764 1 18343865511489053365

14390081 3 18261106383578688905

21040471 1 18188494712752299066

230 275 17603861183097967721

23235685 24 17822294621105635012

3248919 1 18411695448953312691

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

163.52

4.4

1.28

1

4.28

0.25

-0.03

-1.3

-1.02

-0.88

0

-0.21

-0.08

0.23

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

299.869

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

102.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

46

8

41

38

45

39

31

36

18

16

44

40

42

15

35

37

5

20

19

47

29

4

2

34

11

25

17

9

43

30

14

22

27

7

32

10

33

13

12

21

24

28

23

6

26

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.65

17 0.36

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

3 -0.99

4 -0.99

7 0.33

8 0.27

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

1 4 cation

1 4 donor

3 1 2 9 anion

9

1

0

1

0

0

0

0

1

1