6616

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

3

4

4

5

5

5

6

6

7

8

8

8

9

9

9

10

10

2

4

5

11

7

8

9

4

6

7

12

13

14

6

15

16

17

18

10

19

20

21

22

23

24

25

26

1

1

1

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

2

4

5

11

3

1

3

4

6

7

12

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

22

23

24

25

26

0.4716

-0.8814

0.9939

1.0208

1.5561

1.8603

-0.4549

-1.3688

-1.9876

-1.21

0.364

1.3207

2.0322

0.3818

1.2504

2.4558

2.9249

1.6125

-0.7244

-1.4147

-2.3732

-1.7427

-2.9339

-2.1667

-2.2466

-0.8034

-1.136

-0.4897

1.0363

-0.0998

-1.0449

0.4636

0.9746

-0.9861

-0.7517

2.0337

-2.1443

2.0084

-0.3363

0.0741

-1.4544

-1.5894

0.6399

0.8893

-0.6548

-2.0805

-0.6076

-0.3555

-0.288

-1.8273

1.9165

3.0386

0.4226

-0.0276

0.3963

1.4167

-0.6752

-0.7379

-0.0492

-1.3958

1.0113

-0.3611

0.8309

0.7702

1.7668

2.2874

-1.6407

-0.3632

-0.5474

-1.7163

-2.2168

-1.4185

-1.6195

2.0017

0.7088

1.1207

-0.6569

-0.3274

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000019D800000002

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

36.0362

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 11670093989340529376

13024252 1 17171845532693912750

137420 1 10174163133779629602

16945 1 18195837173860950186

21040471 1 17904192637969435657

21922407 69 16588030077976301576

241688 4 18128249184742202763

24536 1 18040986311275533650

29004967 10 18192732230338926978

5084963 1 17760358890747974341

528886 8 18124330542644072170

68250623 7 17901702325794696626

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

205.8

2.26

1.67

1.26

0.06

0.64

-0.05

-0.23

0.14

0.43

0.22

0.08

-0.29

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

434.941

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

116.4

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

10 -0.3

2 0.14

25 0.15

26 0.15

3 0.14

7 -0.28

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

0.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

3 2 8 9 hydrophobe

7 1 2 3 4 5 6 7 rings

10

2

0

2

0

0

0

0

1

1