82227

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

3

3

3

4

4

5

5

5

6

6

7

7

7

8

8

8

9

10

10

10

2

3

7

8

4

5

11

4

6

12

13

14

9

15

16

9

10

17

18

19

20

21

22

23

24

25

26

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

2

1

4

5

11

1

1

3

1

6

4

12

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

21

22

23

24

25

26

1.1133

0.8716

-0.0975

0.4542

-0.3016

-1.4176

0.9571

2.4387

-1.4911

-2.527

1.7595

-0.0823

1.2592

-0.2903

-0.573

-0.0198

0.9729

0.0426

1.7868

2.6704

2.4591

3.2717

-2.4036

-3.4296

-2.2275

-2.7841

-0.3454

1.1256

-0.6846

0.4781

1.805

-0.3422

-0.6355

-0.9381

0.8736

-1.3365

1.7643

-1.675

0.2241

1.0344

2.7322

2.0672

-1.7165

-0.262

-0.1973

-0.7961

-2.0199

-0.498

1.2105

-0.9631

-2.2627

-1.571

0.2343

-0.2354

-0.7012

-1.5953

0.4927

-0.0714

1.7136

-0.2217

0.5021

-0.1176

-0.2815

-1.1664

-2.2909

-2.1771

-0.0241

1.5179

1.8978

2.1772

2.2812

-1.2797

-0.0435

0.3393

0.9828

0.377

0.383

-1.1554

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001413300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

33.1177

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 8564389234730618452

13024252 1 14781259704805021846

137420 1 13897718458624371956

14128692 85 18187651335525311374

16945 1 18126294038493647620

18185500 45 18113901502966319347

20653091 64 18188489206577715355

21040471 1 17695365684619713221

21922407 69 18042677308814533896

29004967 10 18341609360367238090

369184 2 17314232159726281570

5084963 1 17822580528535957447

68250623 7 18341348737683602828

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.8

2.6

1.55

1.28

0.48

0.42

-0.09

-1.28

-0.03

0.3

-0.13

-0.37

-0.04

-0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

431.055

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

10 0.14

23 0.15

3 0.12

5 0.14

6 -0.25

9 -0.29

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

3 1 7 8 hydrophobe

7 1 2 3 4 5 6 9 rings

10

2

2

0

0

0

0

0

1

1