5473716

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

16

7

7

7

7

7

6

6

6

6

6

1

1

1

1

1

1

2

2

2

3

3

4

4

5

5

6

6

6

7

7

7

11

10

8

9

13

7

9

8

11

10

11

9

15

16

8

10

12

14

2

1

1

1

1

2

2

1

1

2

1

1

1

1

1

1

1

7

3

8

10

12

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

-1.5001

1.4909

1.1848

-0.8266

-2.3798

3.3618

-0.0896

0.147

2.0439

-1.3457

-2.0866

-0.2178

1.9765

-2.9227

3.933

3.8158

2.5122

-1.1031

1.0866

-1.8349

-0.0177

0.2926

0.3419

-1.0385

0.1451

0.9019

-1.2861

0.2691

-1.9051

-2.0043

-0.5004

1.1982

0.412

0.1211

-0.3489

0.1923

-0.0028

0.3091

-0.6405

-0.073

0.0021

-0.0367

0.0654

-1.7281

0.5039

0.0619

0.58

0.262

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005385B400000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

50.3159

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.691

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

100427 49 17909267228003188689

13024252 1 12829480437561271815

13839132 238 18128544760228506188

16945 1 18410580599416976294

18185500 45 18192717971200497903

193761 8 18050286968792964167

20871998 184 18200879577209814527

21040471 1 18265903444966884436

23402539 116 18201991170939199407

23552423 10 17897727793282050358

23559900 14 17766852633057217438

2748010 2 18121505652422237245

29004967 10 14851602180873058758

369184 2 18131066064918550722

5084963 1 18130791126787015208

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.32

3.51

2.13

0.67

2.12

0.55

-0.02

0.61

0.42

-1.38

0.28

-0.02

0.08

-0.11

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

432.909

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

118.2

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.38

10 0.53

11 0.6

13 0.4

14 0.06

15 0.4

16 0.4

2 -0.5

3 -0.7

4 -0.66

5 -0.66

6 -0.85

7 0.37

8 0.44

9 0.55

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 donor

1 6 donor

3 4 5 11 cation

4 2 3 6 9 cation

5 2 3 7 8 9 rings

6 4 5 7 8 10 11 rings

11

1

0

1

0

0

0

0

1

9