58622819

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

8

8

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

21

8

22

9

23

11

24

7

10

18

7

8

12

11

13

9

14

10

15

16

17

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

1

7

8

12

3

1

7

5

11

6

13

2

1

8

2

6

9

14

1

1

9

3

10

8

15

2

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

0.4332

-1.0728

-2.195

3.1992

0.1363

0.3696

0.972

-1.0825

-1.9236

-1.2204

2.3841

0.9712

1.0359

-1.5273

-2.8879

-1.1847

-1.7911

0.5588

2.4039

2.8087

0.0723

-1.994

-2.7469

4.093

-0.4598

-1.7594

0.6473

-0.4609

1.5266

-0.8128

0.3175

-1.1117

0.1672

1.257

0.6891

-1.7203

-0.0381

-1.7975

-0.0572

0.975

2.19

2.2548

1.0485

1.4678

-1.2045

-1.9713

1.4432

-0.2067

1.7648

-1.2843

1.2128

-0.1211

-0.4315

0.3848

-0.4749

-0.0138

-0.1014

-0.917

-0.0184

0.2512

-1.5126

0.7173

-0.5726

-1.9762

-0.8478

-1.0072

1.0162

-0.6618

2.2751

-1.5123

1.1269

0.1651

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.02.08

037E836300000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.7029

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.829

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 13518531824878454693

12932764 1 18409164416177932544

13024252 1 16805324409279238820

137420 1 15839259378279911211

16945 1 18187657876765595981

18185500 45 18189322627690910623

20653085 51 18340504312732378328

21040471 1 18191005833837742013

23552423 10 18041276672987881878

241688 4 18117270574203226313

29004967 10 16008748004700695644

369184 2 18409728491059409556

5084963 1 18333734653773033513

68250623 7 17756454868613024355

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.92

3.16

1.48

1.17

2.12

0.1

0.23

0.16

0.08

-0.36

-0.34

-0.42

-0.3

-0.23

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

390.577

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

116.8

Conformer

RMSD

7

2012.02.08

0.6

Diverse Conformer

ID List

6

2012.02.08

2

7

6

8

10

1

5

9

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.68

10 0.27

11 0.28

18 0.36

2 -0.68

21 0.4

22 0.4

23 0.4

24 0.4

3 -0.68

4 -0.68

5 -0.9

6 0.28

7 0.27

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 cation

1 5 donor

6 5 6 7 8 9 10 rings

11

4

3

1

0

0

0

0

1

1