25244862

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

8

8

8

7

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

3

-1

1

1

2

3

4

5

5

6

6

6

7

7

8

8

8

9

9

9

11

13

13

14

14

7

11

10

12

12

14

22

7

9

10

8

15

10

16

17

11

12

18

13

14

19

20

21

1

1

2

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

7

1

6

8

15

1

1

9

6

11

12

18

3

1

11

1

9

13

14

19

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

-0.5301

2.7325

0.2984

0.4201

-3.8707

1.4541

0.907

1.7886

0.4031

2.1581

-0.8133

0.3706

-2.0669

-3.2517

1.1827

2.6301

1.2522

0.4662

-2.2563

-2.998

-3.9725

-4.6559

1.026

1.114

-2.2196

-3.009

1.2787

0.0799

0.9511

2.0773

-0.6989

1.0673

0.0343

-2.1126

-0.1609

0.5724

0.6243

2.3787

2.956

-0.6336

-0.9107

1.289

-0.1442

1.7195

1.0238

-1.5513

1.3166

-0.8274

-0.8912

0.1421

1.1842

0.6144

-0.4643

-0.4872

0.0649

0.0609

-0.3601

0.1747

2.193

1.2428

0.2483

-1.5557

-1.1243

0.9611

0.581

-0.524

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

018134BE00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.6557

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.652

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18410002226241328287

11031198 65 18410858742010898125

12138202 97 18054234494756968772

12423570 1 16404823738402709210

13380535 21 18411427194023088851

14817 1 11189293226749599002

15490181 7 18195803192116887547

16945 1 17988655089700821328

18186145 218 18201165450259481185

20559304 39 18057874750270922473

20645476 183 18116440421665476164

20645477 70 18267575824592958511

20711985 344 17688022437421056170

20820808 20 18412827992789674065

21040471 1 18267858574288687080

21524375 3 18335132146000005831

21930827 45 18053377992135973448

22112679 90 17270617762772000881

23419403 2 17251240081729985002

25 1 18340499905948310949

2748010 2 18127133189082659945

3060560 45 18411410735228648973

430814 3 17604427517443446228

7364860 26 18198334070468363427

81228 2 17545600518605557715

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.03

2.55

1.15

3.55

2.18

0

-3.18

-1.44

-0.51

0.09

-0.42

-0.07

0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

537.319

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

141.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.07.16

1

4

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.33

10 0.58

11 -0.06

12 0.91

13 -0.29

14 0.42

19 0.15

2 -0.57

22 0.4

3 -0.9

4 -0.9

5 -0.68

6 -0.59

7 0.48

8 0.05

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

2.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 5 donor

3 3 4 12 anion

7 1 6 7 8 9 10 11 rings

14

2

1

1

1

1

0

0

1

2