729

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

15

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

7

8

8

8

9

9

10

2

4

5

6

8

9

15

16

17

10

9

11

12

10

13

14

1

1

1

2

1

1

1

1

1

2

1

1

1

1

1

1

9

3

8

10

13

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

-1.9459

-0.3365

2.0663

-2.2005

-2.427

-2.5822

2.8872

0.3394

1.8346

2.3647

0.1333

-0.0335

2.3701

2.2668

3.0289

-3.1153

-3.3869

-0.2069

-0.0872

1.1687

-0.5812

1.3341

-1.1319

-1.3227

0.7697

0.7337

-0.6762

0.4469

1.7897

1.3921

-1.1054

1.228

-0.7717

1.5294

0.135

0.243

0.935

-1.4175

0.2297

1.1308

0.3523

-0.6662

-0.3917

-0.5504

-1.6916

-0.5291

-1.0827

-1.5627

1.0602

-1.7158

0.2795

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000002D900000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

-24.8591

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.566

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 12107796223847325806

12932741 1 17894905265186655021

12932764 1 17988650730314316604

15310529 11 18339935907991097573

23235687 12 17131840892701424277

23552423 10 17894640265699190918

29004967 10 18334295413446140676

3248919 1 18114457950276061348

369184 2 17989207070645229261

5084963 1 17385730230846589239

8030462 33 18411421742992217781

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

174.43

4.71

1.31

1.04

0.1

0.01

0.13

-1.07

-0.45

-0.18

-0.21

0.33

-0.08

0.18

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

315.118

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

111.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

17

11

4

16

7

15

3

8

5

10

12

9

14

6

13

2

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.02.08

14

1 1.51

10 0.45

14 0.06

15 0.4

16 0.5

17 0.5

2 -0.55

3 -0.68

4 -0.77

5 -0.77

6 -0.7

7 -0.57

8 0.28

9 0.34

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.02.08

7

1 3 acceptor

1 3 donor

1 4 acceptor

1 5 acceptor

1 6 acceptor

1 7 acceptor

4 1 4 5 6 anion

10

1

0

1

0

0

0

0

1

4