33166

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

7

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

6

6

6

7

7

7

9

9

10

11

11

11

8

11

5

9

8

10

5

6

7

12

8

13

14

15

16

17

18

10

19

20

21

22

23

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

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

22

23

0.9383

-0.686

1.8809

-1.7145

-0.4715

-2.5547

-2.5552

0.767

0.4278

1.6886

2.2795

-1.4286

-2.9373

-3.4136

-1.9612

-1.9623

-3.4144

-2.9375

0.274

2.5831

2.8108

2.8107

2.2455

-1.7476

1.4975

0.3674

-0.6912

0.1791

-0.4707

-0.474

-0.3915

2.2565

1.7014

-2.2269

-1.7501

0.5545

-1.1502

-0.6557

-0.6617

-1.1533

0.5512

3.3285

2.3119

-1.9056

-1.905

-3.3203

-0.0004

0.0007

0.0002

-0.0005

0.0008

-1.2609

1.2601

0.0006

0.0002

-0.0002

-0.0006

-0.0018

-1.3181

-1.278

-2.1631

2.1621

1.275

1.32

0.0001

-0.0006

0.9015

-0.9025

-0.001

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000818E00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

31.5964

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18121491612047585093

16945 1 18338799030063463236

18185500 45 18272086144989520215

193761 8 18266459802420248068

20871998 184 17622727522588113406

21040471 1 17617940669920416480

23552423 10 18409735062095634980

241688 4 18122058711087165936

2748010 2 18267016159572028700

29004967 10 18334581290743139945

5084963 1 17840585130309563053

81228 2 17761207713771804562

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

210.54

3.4

2.35

0.9

1.35

0.03

0

-1.14

0

-1.94

0

0.8

-0.11

0

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

425.97

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

124.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

6

5

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.36

10 0.16

11 0.28

19 0.15

2 -0.62

20 0.15

3 -0.62

4 0.14

5 0.17

8 0.39

9 0.16

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 2 acceptor

3 4 6 7 hydrophobe

6 2 3 5 8 9 10 rings

11

0

0

0

0

0

0

0

1

2