15225573

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

53

8

8

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

4

5

5

6

6

6

7

7

8

8

10

10

11

11

12

9

21

9

5

6

9

13

7

8

14

15

16

10

17

11

18

12

19

12

20

1

1

1

2

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

4

5

6

9

13

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

4.6362

-3.7868

-1.9788

-1.6158

-0.1491

-2.1401

0.5849

0.4884

-2.4492

1.9564

1.86

2.594

-1.8279

-1.5132

-2.1914

-3.156

0.1007

-0.0538

2.5092

2.3366

-4.3022

0.2631

0.4562

1.3435

-0.3594

-0.2158

-1.7978

0.7074

-1.0029

0.5726

0.8435

-0.8668

0.0565

-0.0707

-2.5225

-2.0854

-1.8918

1.3293

-1.7188

1.5699

-1.4868

1.0567

0.3879

0.0821

1.1213

-0.5917

-0.3627

-0.405

-1.1073

0.5964

0.2948

-0.8929

0.8109

0.0662

-1.6305

-0.9361

0.6511

-0.8059

-1.8558

1.2061

-1.4833

1.566

0.6619

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00E852E500000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

26.5841

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10219947 1 17530965778653733348

11132069 177 18260540130874356356

12251169 10 18333449841569687196

124424 183 16773795879404610126

12932764 1 17894903032019958454

13760787 5 17095237038891503886

13839132 238 17345201003849423425

14943859 89 17917991681055172146

15309172 13 17894344480239824170

15775835 57 18408605855064071745

16945 1 17312818290778421254

17844478 74 16081087060909437070

18186145 218 18408036334570258476

19026448 4 17560803264573007438

200 152 18262227941194714479

20201158 50 15864072048414552400

21061003 4 16081091476093697300

21293036 1 13470403379422113056

23402539 116 17775276162749757893

23557571 272 17346038994812849479

23559900 14 17918276446625736414

5084963 1 18041552667269909182

568465 68 16588605139906413528

63268167 104 18113332003192981252

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

247.15

6.74

1.32

1.03

3.71

0.28

-0.03

-0.74

-1.19

-0.54

0

-0.06

-0.17

-0.74

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

489.115

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

151.3

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

2

4

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.08

10 -0.15

11 -0.15

12 0.08

17 0.15

18 0.15

19 0.15

2 -0.65

20 0.15

21 0.5

3 -0.57

4 0.2

5 -0.14

7 -0.15

8 -0.15

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

6

1 1 hydrophobe

1 2 acceptor

1 3 acceptor

1 6 hydrophobe

3 2 3 9 anion

6 5 7 8 10 11 12 rings

12

1

0

1

0

0

0

0

1

1