43

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

6

6

6

6

7

7

8

8

8

7

16

9

17

10

18

9

10

7

8

11

12

9

13

10

14

15

1

1

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

7

1

6

9

13

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

-1.553

-1.8868

3.0907

-2.5548

2.8482

0.1357

-1.3611

0.923

-2.0109

2.369

0.5495

0.278

-1.8727

0.8807

0.5202

-2.5086

-2.2901

4.0313

1.7577

-1.4391

-0.6924

-0.7135

0.1931

0.6493

0.7993

0.0761

-0.5035

-0.1271

1.6342

0.0097

1.1714

0.7592

-0.8977

1.9241

-2.2946

-0.814

-0.5791

1.0096

-1.0766

-1.0402

1.0029

0.7276

0.4491

-0.4509

0.0346

-0.077

0.9809

1.6081

1.3439

-1.3056

-0.7474

-0.6507

0.7493

-0.8257

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000002B00000003

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

5.7944

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.72

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17917700331806203864

12716758 59 18266175028665671408

12897270 3 18114184159122287774

12932741 1 18131067087416276692

12932764 1 18337677412576573080

20201158 50 18273209811429096214

20653085 51 14635139093308626911

20711985 344 18337951182150118961

29004967 10 17561083618067414296

3248919 1 18113900451005254294

369184 2 16845574197103857273

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

4.52

1.24

1.05

2.53

0.17

0.04

-1.2

-0.44

-0.73

-0.06

-0.03

-0.11

0.5

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

337.649

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

107.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

3

12

24

9

31

32

4

29

23

6

15

8

10

30

18

27

20

13

17

14

11

21

25

22

26

5

16

19

28

7

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.68

10 0.66

16 0.4

17 0.5

18 0.5

2 -0.65

3 -0.65

4 -0.57

5 -0.57

7 0.34

8 0.06

9 0.66

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

8

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

3 2 4 9 anion

3 3 5 10 anion

10

1

0

1

0

0

0

0

1

1