443636

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

5

5

5

6

6

6

7

7

8

8

8

9

9

10

10

11

7

21

9

22

12

23

12

6

19

20

7

8

13

9

14

10

15

16

11

17

11

12

18

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

6

5

7

8

13

1

1

7

1

6

9

14

1

1

9

2

7

11

17

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

1.9468

1.8961

-2.8635

-2.9677

1.2734

1.1663

1.9499

-0.3165

1.3314

-0.8966

-0.1683

-2.3513

1.5921

3.0012

-0.393

-0.9117

1.5803

-0.6426

0.8096

0.7749

2.4308

2.8586

-3.8386

-0.092

-2.223

0.6012

-0.9245

1.8943

1.4896

0.1891

1.3189

-1.0035

-0.012

-1.06

-0.178

2.2898

0.3083

1.4237

2.1346

-0.9368

-1.9934

1.2148

2.7726

-0.9251

-2.1686

0.5173

-1.6188

0.0629

-1.0048

0.7125

1.4362

0.0326

-0.2148

-0.3645

0.537

0.0222

0.4352

-0.0357

-0.5848

0.074

-1.4552

0.0663

1.6031

0.7274

2.0372

1.5757

-1.7498

0.1917

-1.0707

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006C4F400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.8121

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

50.809

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 17823133604728732963

12326174 3 17988922301381194804

12423570 1 14291722759669765224

12897270 3 18187652400766611813

12932764 1 18412829118408468847

14128692 85 18044664100667176630

16945 1 18412544322926166152

20711985 344 17483979080963942132

21040471 1 17975975680697158752

21524375 3 17339544308624763248

230 275 18337945822015011777

23419403 2 16674648405990750584

23552423 10 17749393607260226939

2748010 2 18260822700846213943

5084963 1 17821729429253008075

53812653 166 18410292557430079888

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

3.6

1.83

1.06

2.7

0.15

-0.09

0.51

-0.39

-0.98

0.38

-0.31

-0.26

0.5

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

446.459

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

124.6

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

2

5

4

3

6

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

18

1 -0.68

10 -0.12

11 -0.29

12 0.71

18 0.15

19 0.36

2 -0.68

20 0.36

21 0.4

22 0.4

23 0.5

3 -0.65

4 -0.57

5 -0.99

6 0.27

7 0.28

8 0.14

9 0.42

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

10

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 3 4 12 anion

6 6 7 8 9 10 11 rings

12

3

3

0

0

0

0

0

1

1