5280673

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

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

2

2

3

4

5

6

6

6

7

7

7

8

9

9

12

12

13

10

19

11

20

10

11

13

8

15

16

8

9

10

11

12

14

13

17

18

1

1

1

1

2

2

2

1

1

1

2

1

1

1

2

1

1

1

1

7

9

10

8

6

11

1

1

9

7

14

12

13

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

-1.1694

2.8143

-1.4373

3.0356

-3.7611

1.913

0.131

1.4344

-0.3097

-0.9054

2.503

-1.586

-2.6626

0.449

1.2736

2.9119

-1.8556

-2.6373

-1.8425

3.5158

-1.609

0.9465

-1.6384

0.9651

0.8942

-1.7888

-0.1415

-0.5091

1.2487

-1.2049

0.5367

1.6555

0.6452

2.0264

-2.5718

-1.9513

2.7042

-0.1467

-2.3225

1.6322

-1.2582

1.2338

1.0151

-1.0314

0.348

0.1409

-0.0183

0.0357

-0.1306

0.0061

-0.0203

-0.187

-0.1338

-0.1453

0.1874

0.1741

-0.2042

-0.8791

-1.284

1.2318

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

005093A100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

60.4032

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.783

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12491281 212 18131358479456532905

12932764 1 17987805240643758274

13380535 21 18410023129989686530

13380535 76 18408884018837359466

13538477 17 17894914061358856896

13764800 53 18336554901066650217

14325111 11 18337391526642289861

15775835 57 18341896264172132753

16945 1 18408039632477517661

18186145 218 17774720866301704217

20525323 117 18266447883769502458

20653085 51 16056889004816026521

20871998 184 18270407208161877303

21028194 46 18268709420137034061

21040471 1 18338232670127580988

21501502 16 18411693283809987662

23552423 10 18260545602357080582

2748010 2 18409456868648291007

449060 62 18338242552989896817

5084963 1 18120374259157420209

6333449 129 18200584903824723389

7364860 26 18200027327297700790

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

233.21

4.67

1.87

0.91

0.3

0.49

-0.02

-1.76

0.33

0.26

-0.04

-0.23

0.09

-0.03

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

473.46

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

133.9

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

3

5

6

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

20

1 -0.65

10 0.71

11 0.71

12 -0.14

13 0.5

14 0.15

15 0.4

16 0.4

17 0.15

18 0.06

19 0.5

2 -0.65

20 0.5

3 -0.57

4 -0.57

5 -0.57

6 -0.9

7 0.01

8 0.11

9 -0.15

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 cation

1 6 donor

3 1 3 10 anion

3 2 4 11 anion

13

0

0

0

2

2

0

0

1

5