642321

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

7

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

2

3

3

3

4

4

5

5

5

6

6

6

7

7

7

8

8

8

4

24

25

3

5

6

9

4

10

11

7

12

8

13

14

15

16

17

18

19

20

21

22

23

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

5

6

9

1

1

4

1

3

7

12

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

24

25

1.9009

-0.901

0.245

1.6774

-2.2827

-0.8714

2.6994

-2.4676

-0.8007

0.1342

0.1415

1.8608

-3.0621

-2.4542

0.044

-1.7147

-0.9281

2.5882

3.7227

2.5809

-1.8645

-2.2051

-3.5144

1.2944

1.6448

-0.1381

-0.508

0.3143

-0.1276

0.0916

-1.9722

0.8141

1.5259

-0.4881

0.2967

1.364

-1.1358

-0.5248

0.0504

-2.4718

-2.5285

-2.0506

0.8216

0.4938

1.8433

2.228

1.6288

1.8248

-0.8264

0.7653

1.336

0.1629

-0.4709

-0.1092

-0.1782

-0.2902

-0.7481

0.2977

1.2548

-1.5634

-0.1711

-0.496

0.2873

-1.2609

0.0407

0.1334

-1.3812

-1.8378

-0.5224

-0.3905

-0.2846

1.3552

0.1791

1.7784

1.7326

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009CD1100000003

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

1.3664

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

20.297

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12932741 1 17203330069456015366

12932764 1 17346597482421844503

14325111 11 18410860927906483269

14390081 3 18343021111775181520

20711978 78 16153973648059983114

21040471 1 18341611490671016855

23235685 24 18341336617175136733

23552449 1 18127127704578149951

29004967 10 14923944548317098708

5084963 1 17989211434189570725

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

159.66

3.93

1.54

0.91

0.72

0.48

-0.2

-1.69

0.08

-0.95

0.11

0.48

-0.02

-0.38

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

279.972

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

105.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

3

8

2

1

7

5

6

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

4

1 -0.99

24 0.36

25 0.36

4 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

4

1 1 cation

1 1 donor

1 6 hydrophobe

1 8 hydrophobe

8

2

2

0

0

0

0

0

1

1