160128

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

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

4

4

4

5

5

5

6

6

7

7

8

8

8

9

9

9

10

5

21

7

23

10

6

19

20

6

7

11

8

12

9

13

10

14

15

16

17

18

22

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

6

7

11

1

1

6

4

8

5

12

2

1

7

2

9

5

13

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

0.4657

2.5398

-2.9748

-0.4908

0.475

-0.3876

1.9437

-1.8187

2.7964

-2.5486

0.0264

0.0643

1.9805

-2.4096

-1.8001

2.8774

2.3813

3.8175

0.4283

-1.0699

0.7739

-2.7132

2.611

1.2442

-0.7141

1.3044

-1.9141

0.2753

-0.9351

-0.0547

-0.5197

1.1583

0.1555

0.7611

-1.4153

-0.7557

-1.3933

0.1619

1.8534

1.6935

0.8451

-2.3051

-2.6982

0.8076

-0.4526

-0.0702

-0.9648

-0.6938

0.3284

0.7347

0.0883

-0.3516

0.4271

-0.7423

0.7826

0.3914

0.963

-1.2279

1.2674

-1.0424

-1.6

-0.06

1.6417

1.0259

0.9352

0.4363

-1.7768

1.2968

-1.4185

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0002718000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

12.8122

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.527

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17676491648542801081

12897270 3 9871478607601908385

14325111 11 18344144791347163657

14390081 3 18059850701029738625

15310529 11 17059769035092956719

15775835 57 18202003218253938289

18511873 20 17988362546714617274

20645464 45 18338228362291110026

20653085 51 17846227643615626307

207724 885 18113617897659403956

21028194 46 18343028782908246331

21040471 1 18408326609164831687

23235685 24 18334296456980612903

29004967 10 15357966863540066556

3248919 1 18264480848940702230

369184 2 17489589012542738999

5084963 1 18411985779967847631

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

183.21

4.3

1.48

0.92

0.11

0.15

0.06

-1.51

-0.58

-0.21

-0.18

0.09

0.02

0.13

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

339.438

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

115.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

10

16

7

11

5

6

9

14

17

2

12

3

4

13

15

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.68

10 0.45

19 0.36

2 -0.68

20 0.36

21 0.4

22 0.06

23 0.4

3 -0.57

4 -0.99

5 0.28

6 0.27

7 0.28

8 0.06

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

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 cation

1 4 donor

10

3

3

0

0

0

0

0

1

2