59

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

15

8

8

8

8

8

8

8

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

6

6

8

9

9

9

10

10

2

4

5

7

9

10

15

16

17

11

18

11

10

11

12

13

14

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

9

2

10

11

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

1.7296

0.3534

-2.2886

2.1866

2.7768

-1.571

1.6382

-0.9977

-0.7769

-1.9268

-1.1236

-0.4924

-2.8051

-1.6252

-3.0204

2.9756

3.6812

-1.7866

-0.0495

-0.8989

-1.6415

-0.0024

-1.0869

1.8891

1.2838

1.1951

-0.3305

-1.3291

0.9709

-0.1167

-0.9179

-2.2611

-2.2804

0.5258

-0.775

2.7438

0.0509

0.0208

0.7215

-1.4996

0.7159

-0.8274

0.7337

1.2616

-0.6244

-0.6192

0.0661

-1.6611

-1.1264

-1.1076

0.6775

-1.7459

0.9322

-0.3968

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000003B00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-16.2222

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.774

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

16945 1 18200882781429146025

20653085 51 16081636799643858263

20653091 64 17546737405313127875

20711978 78 16988284295255911848

20711985 344 18412272722263840029

21040471 1 18124314895946474084

21922407 69 17531539749150364412

23235687 12 17489022785603253942

23552423 10 18334855077622811172

24536 1 17489304161837804204

29004967 10 18046057430938937867

5084963 1 17822002112542660990

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

189.14

3.42

1.75

1.11

1.35

0.33

-0.12

-1.08

0.12

-0.92

0.15

0.15

0.1

0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

350.746

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

118.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

14

4

15

6

3

9

5

8

10

13

16

2

11

7

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 1.51

10 0.28

11 0.66

15 0.4

16 0.5

17 0.5

18 0.5

2 -0.55

3 -0.68

4 -0.77

5 -0.77

6 -0.65

7 -0.7

8 -0.57

9 0.34

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

9

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 acceptor

1 8 acceptor

3 6 8 11 anion

4 1 4 5 7 anion

11

1

0

1

0

0

0

0

1

1