6027

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

9

10

6

17

7

18

8

19

9

20

7

8

11

9

12

10

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

3

9

6

12

2

1

8

4

6

10

13

1

1

9

1

7

5

14

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

-0.6204

1.2279

-1.642

2.5933

-1.9031

0.5783

-0.8016

1.4116

-1.4729

0.6289

0.4881

-0.6891

1.721

-2.379

0.4639

1.2074

2.1166

-1.182

2.328

-2.6618

-1.6154

2.0399

1.8056

-0.458

-0.7992

0.8389

0.7927

-0.3677

-0.5712

-1.6654

0.8953

0.9994

-0.2429

-0.5839

-1.9088

-2.4995

2.0415

2.6552

-0.5475

-1.4057

0.7459

0.2078

-0.0968

-0.5668

-1.073

-0.2127

0.4451

0.2217

0.2681

0.0608

-1.304

1.5174

1.266

0.8851

-0.9963

0.4737

-0.1872

0.0132

-1.4981

-1.0322

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000178B00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

22.0104

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.8

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 11591920903023295466

137420 1 12953381491018266547

16945 1 18410289220293329219

18185500 45 18122055403872683419

21040471 1 18121218675550235288

21922407 69 15911102700615157866

23552423 10 18336546109236771142

241688 4 18195521493801715186

2748010 2 17977390760630825634

29004967 10 17832994123442755337

5084963 1 18131633412897397258

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

176.45

2.46

2

0.78

0.56

0.44

-0.07

0

-0.5

-0.1

0.16

-0.16

-0.15

-0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

350.273

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

102.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

4

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

1.2

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

6 1 6 7 8 9 10 rings

10

4

4

0

0

0

0

0

1

1