5779

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

8

8

9

10

10

7

9

6

17

8

18

9

19

10

20

7

8

11

10

12

9

13

14

15

16

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

2

8

7

11

2

1

7

1

6

10

12

1

1

8

3

9

6

13

2

1

9

1

4

8

14

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

0.3618

-0.3694

-1.9163

-1.161

3.0811

-0.3233

0.7773

-1.5552

-1.0281

2.133

-0.1947

0.8733

-2.4146

-1.5506

2.1138

2.4695

0.4816

-1.2331

-1.144

2.768

-1.0644

2.262

0.8003

-2.0048

-0.3229

0.8527

0.2749

0.1816

-1.2194

0.2402

0.5521

0.8216

0.2216

-1.7124

-0.383

1.2444

2.6013

0.6103

-2.9371

-1.2125

-0.5652

0.5617

-1.1734

0.9625

-0.4529

0.6308

-0.2439

0.0575

-0.2162

0.4392

1.6781

-1.1904

0.7322

-1.0426

1.3393

0.7118

0.8869

-1.8376

0.6872

-0.6903

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000169300000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

24.0329

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.803

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 9579520792890876127

12716758 59 18334846212931612122

13024252 1 13479140089904642332

137420 1 14494468632371253663

15310529 11 16877662348796664824

16945 1 18129648695561632180

20653085 51 17386291986857280900

21040471 1 18337669698477653692

23235685 24 18339925909207083561

23552423 10 18261957461381357966

2748010 2 18198900503666700548

29004967 10 18126287686337217898

369184 2 17167861967595978272

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

2.82

1.76

0.91

2.29

0.21

-0.02

-0.36

-0.43

-0.72

0.41

-0.24

-0.02

0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

352.154

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

104.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

8

4

1

6

5

7

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.56

10 0.28

17 0.4

18 0.4

19 0.4

2 -0.68

20 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.56

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

5 1 6 7 8 9 rings

10

4

3

1

0

0

0

0

1

1