13198342

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

5

6

6

7

7

7

8

8

5

18

6

19

8

20

5

6

7

9

8

10

11

12

13

14

15

16

17

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

6

9

2

1

5

1

8

4

10

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

-1.0488

2.8299

-2.8692

0.7598

-0.7712

1.4146

1.1514

-1.4665

1.1754

-1.2072

1.1532

1.1218

0.6317

0.9097

2.2265

-1.2985

-1.1504

-0.6219

3.0986

-3.2865

1.4453

0.475

-0.2578

-0.1686

0.0502

0.5725

-1.6484

-0.4683

0.2444

-0.4405

1.6354

0.1462

-2.2163

-2.0978

-1.7765

-1.538

0.0817

1.7511

0.8795

-0.5948

0.7155

-0.5247

-0.5429

0.5622

0.5813

-0.6148

0.5

-0.6767

1.4912

1.4598

-0.6197

-1.5788

1.279

-0.4684

0.6652

-0.8253

-1.5677

1.534

0.3178

-1.354

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00C9640600000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

13.7761

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.53

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18410291445059794005

16714656 1 17632301193785184669

18185500 45 18340197514375237363

21040471 1 18042402602806625090

23552333 60 18335691707208516963

23552423 10 18194680371828391363

24536 1 18113903710526703690

29004967 10 17894629249271607075

5084963 1 17096666476573598712

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

147.03

3.24

1.28

0.93

0.39

0.3

0.02

-0.27

-0.98

-0.38

0.22

0.12

-0.08

-0.47

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

265.016

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

95.1

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

3

22

9

16

17

2

18

19

4

10

20

5

12

15

21

11

13

7

8

14

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

5 0.28

6 0.28

8 0.28

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

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 7 hydrophobe

8

2

2

0

0

0

0

0

1

1