55289161

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

4

24

25

3

5

6

9

4

10

11

7

12

8

13

14

15

16

17

18

19

20

21

22

23

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

6

5

9

2

1

4

1

3

7

12

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

22

23

24

25

-1.9563

0.9047

-0.2358

-1.6712

2.2932

0.8162

-2.6874

2.5367

0.8305

-0.1101

-0.1352

-1.8173

2.4292

3.0677

0.8041

1.6722

-0.0846

-2.6104

-3.7122

-2.527

2.3272

1.9217

3.5835

-1.3545

-2.9126

-0.1073

-0.5059

0.3595

-0.1128

0.0568

-1.9612

0.7937

1.4773

-0.5008

0.4127

1.3874

-1.1281

0.0271

-0.5897

-2.0229

-2.5413

-2.451

1.8293

0.4504

0.7923

1.5667

2.2029

1.7538

-0.779

-0.4206

1.3337

0.1766

-0.4082

-0.1008

-0.1989

-0.2964

-0.7974

0.2915

1.2711

-1.4981

-0.0385

-0.4847

-1.287

0.2326

-1.3898

0.0654

0.0852

-0.4472

-0.616

-1.8811

1.362

-0.2483

0.1277

1.8076

1.4958

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

034BA54900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

0.7391

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17531536484943661849

12897270 3 18413102849105522741

12932741 1 18114190674619460815

14325111 11 18410851105326826812

14390081 3 18408878529795367237

20711985 344 16612242131679938014

21028194 46 18339643450972785092

21040471 1 18338515369380779310

23211744 41 18186240649211280499

23552423 10 16414650245586959695

23552449 11 18045488734066307250

24536 1 17531259313613820215

29004967 10 18261403208288298675

3248919 1 17346881143515777310

5084963 1 17917705807878949980

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

159.66

3.98

1.52

0.91

0.59

0.5

0.19

-1.71

-0.09

-0.9

-0.12

0.5

-0.03

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

280.015

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

105.6

Conformer

RMSD

7

2012.01.18

0.6

Diverse Conformer

ID List

6

2012.02.08

1

22

14

18

36

20

8

35

4

34

13

19

32

6

33

16

29

15

26

21

12

27

37

2

3

10

30

31

28

25

17

9

5

7

11

24

23

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

24 0.36

25 0.36

4 0.27

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 cation

1 1 donor

1 6 hydrophobe

1 8 hydrophobe

8

2

1

1

0

0

0

0

1

1