5483

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

8

8

8

9

9

9

6

18

7

10

19

10

7

9

12

7

8

11

15

16

17

10

13

14

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

8

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

-2.2092

-0.756

1.7837

3.5634

0.1587

-2.1766

-0.8661

-3.3813

1.4911

2.3923

-2.2261

-0.0149

1.9154

1.4343

-3.357

-3.4003

-4.3206

-1.1422

2.39

1.8631

-1.0461

1.3223

-0.0848

-0.35

0.1109

-0.4894

-0.6134

-0.8575

0.1448

0.0614

0.1496

-1.1067

-1.7523

-1.6737

-0.5679

-0.195

2.249

1.9564

0.0564

1.1325

0.2937

0.2972

-0.8835

-0.4461

0.0418

0.1399

-0.6531

0.0211

-1.5392

-1.7507

-1.6296

-0.0263

-0.1365

1.235

-0.2382

-0.6589

0.7325

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000156B00000007

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

13.0467

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.43

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11062470 55 12247681582001030946

12162725 195 18410011039514356076

12897270 3 18131066035059404253

12932764 1 17632850919344572934

14325111 11 18410573955091954924

14390081 3 18341894052406276789

15310529 11 17917427588640580167

15775835 57 18042687204430122761

17834069 15 18043243544391718428

18342897 137 12251904793631981289

19973954 147 18342181029151931445

20201158 50 18413671309412190371

20653085 51 18129393600490422321

21028194 46 18413670218553943636

23402539 116 18339349842935230551

305870 269 18043528305034254419

3248919 1 17749401350933261470

369184 2 18335137609335640799

5084963 1 17749108881035237575

57812782 119 18412259536582352863

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

187.06

5.23

1.42

0.84

1.4

0.7

0.03

0.41

0.35

-0.74

0.1

-0.05

-0.15

0.27

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

344.369

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

7

34

14

31

36

29

3

26

27

35

21

32

18

16

38

28

17

5

10

8

9

19

37

23

13

25

11

24

15

6

33

4

12

2

22

1

20

30

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.41

10 0.66

12 0.37

18 0.18

19 0.5

2 -0.57

3 -0.65

4 -0.57

5 -0.73

6 0.29

7 0.57

9 0.36

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

5

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

3 3 4 10 anion

10

1

0

1

0

0

0

0

1

2