3291

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

4

5

5

5

6

6

6

8

8

8

10

10

10

7

9

7

9

18

5

6

7

8

9

11

12

10

13

14

15

16

17

19

20

21

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

6

7

8

3

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

-0.2044

2.7476

1.5193

-0.6408

0.3306

-1.8236

0.2108

-1.1271

1.6909

-2.7032

0.16

0.3073

-1.4654

-2.4281

-1.8717

-1.5675

-0.2985

2.2907

-2.1439

-3.2326

-3.4705

2.3355

-1.1847

0.7842

-0.0217

-1.2026

-0.1142

1.1937

0.0842

-0.5707

-1.3038

-1.7567

-1.9007

-0.1952

0.8007

0.881

-0.8506

0.3298

1.4269

-2.2432

-1.1765

-1.4124

-0.2546

-0.0754

-0.1825

0.2036

0.0305

-0.758

-0.1161

1.652

-0.0667

-0.4328

-0.8991

0.8728

-1.7922

-0.7182

1.763

2.0136

2.3276

-0.3243

-0.3974

0.5162

-1.2074

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000CDB00000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.9518

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.371

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 13661693208028767385

13024252 1 17314527927948023394

137420 1 14255406538933259141

14128692 85 18129093588403395743

16945 1 18120924014955490501

18185500 45 18343020020890281807

20653085 51 13623822570156691230

21040471 1 17041757067508791701

23552333 60 17986960854204658891

23552423 10 18260831453889459878

241688 4 18411698764103504304

29004967 10 18337386149137234163

5084963 1 18201997686267430554

528886 8 18338504249573390775

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

189.08

3.03

1.7

0.98

0.12

0.72

-0.44

-1.66

0.49

-0.26

0.23

0.47

0.06

-0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

385.305

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

112.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

2

4

3

5

1

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.57

18 0.37

2 -0.57

3 -0.49

4 0.06

5 0.06

7 0.57

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 acceptor

1 10 hydrophobe

1 2 acceptor

1 3 donor

5 3 4 5 7 9 rings

10

1

0

1

0

0

0

0

1

5