5486971

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

26

27

28

8

8

7

6

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

2

3

3

3

4

4

4

4

5

5

5

6

6

6

7

7

7

8

8

9

9

9

10

10

10

11

28

11

8

26

27

5

7

8

12

6

13

14

9

10

15

11

16

17

18

19

20

21

22

23

24

25

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

8

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

26

27

28

1.8432

2.9735

1.0237

-0.0983

-1.492

-2.5658

0.5844

0.7596

-2.8129

-2.1457

1.9302

-0.2268

-1.4022

-1.8784

-3.499

0.707

0.0477

1.7164

0.2597

-3.0635

-1.9443

-3.6536

-1.7187

-1.5308

-3.0602

1.6352

0.1601

2.715

1.5483

0.8376

-2.5703

-0.5179

-0.9944

0.1005

0.4584

-1.7649

0.8785

1.0678

0.9562

-0.003

-1.5214

-1.73

-0.3944

0.0092

1.3925

-1.4579

-2.3863

0.1972

1.4719

1.5693

2.0045

0.6071

1.3908

-3.3463

-2.9958

1.87

-1.1324

0.7101

0.4458

-0.4272

0.0492

0.2153

0.5488

-0.7419

-1.0776

1.3264

0.0835

-1.3876

1.0075

-0.6691

0.5126

1.5403

0.661

-1.1783

-1.4941

-1.8972

-1.3798

-0.9495

0.9593

2.1043

1.8438

0.1945

0.7784

-1.4466

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0053B97B00000006

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.9502

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.896

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18411976962173311238

15775835 57 18202281420228153361

16945 1 18336832978697693262

20653091 64 18268717108292193339

21028194 46 18337106877431351537

21040471 1 18198065970083064126

21130352 189 17973718074066440975

230 275 18341899575549577037

23552423 10 18340774732558253547

305870 269 18412545383899067928

5084963 1 18263358255963570121

528862 383 18337944597923049658

81228 2 17547574141951158674

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

209.66

4.06

2.03

1.12

0.76

1.18

-0.06

-1.84

0

-1.15

0.03

0.32

-0.31

-0.17

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

388.721

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

6

2

7

11

4

10

8

1

9

3

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.65

11 0.66

2 -0.57

26 0.36

27 0.36

28 0.5

3 -0.99

7 0.06

8 0.27

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 2 acceptor

1 3 cation

1 3 donor

3 1 2 11 anion

3 6 9 10 hydrophobe

4 4 5 6 7 hydrophobe

11

1

1

0

0

0

0

0

1

1