439655

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

8

8

8

8

8

8

6

6

6

6

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

6

7

7

7

8

8

7

13

8

14

9

15

10

16

9

10

8

9

11

10

12

1

1

1

1

1

1

1

1

2

2

1

1

1

1

1

7

1

8

9

11

1

1

8

2

7

10

12

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

0.2674

-0.2937

2.2574

-2.266

2.7464

-2.7354

0.525

-0.5071

1.9524

-1.9463

0.4199

-0.3863

0.4451

-0.4627

3.178

-3.1924

-1.1369

-0.6853

1.3538

1.1344

-0.7589

-0.6706

0.0996

0.3058

0.171

0.1871

0.8742

1.2793

-1.8528

-1.5583

1.3682

1.0451

-1.2439

1.5063

0.5057

-0.882

-0.1593

0.4107

-0.6013

0.5085

-0.0816

0.0367

-1.3688

0.995

-0.6115

1.1143

0.8444

-1.1922

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006B56700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

5.472

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.886

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12716758 59 18186800245085225019

12897270 3 18131069311961409805

12932764 1 18408045108418219786

14390081 3 18114173116893543893

15310529 11 18411697724737281652

19973954 147 18408042909384908548

21040471 1 17095244700363963280

23211744 41 18407759248411697273

23235685 24 16988852708513066340

29004967 10 17988934352959116195

369184 2 18409731772271940505

5084963 1 18260274048475060484

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

170.58

3.73

1.08

1.06

0.01

0.06

0.14

0.25

-0.05

0.29

-0.14

-0.29

-0.12

0.4

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

332.071

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

101.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

8

2

7

4

9

6

3

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.68

10 0.66

13 0.4

14 0.4

15 0.5

16 0.5

2 -0.68

3 -0.65

4 -0.65

5 -0.57

6 -0.57

7 0.34

8 0.34

9 0.66

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

10

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 acceptor

3 3 5 9 anion

3 4 6 10 anion

10

2

2

0

0

0

0

0

1

1