40467127

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

8

6

15

2

1

9

6

11

12

18

1

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

-0.3464

3.1543

-0.3314

-0.12

-4.1304

1.4652

1.0026

2.1843

0.3507

2.4517

-0.7224

-0.0752

-1.9198

-2.9632

1.0639

1.915

2.9844

0.5677

-2.1724

-2.6523

-3.2159

-4.8033

-1.3331

-0.3868

1.9427

3.018

-0.7203

0.1201

-0.9763

-1.805

0.7305

-0.6038

-0.3087

2.0218

-0.3331

-1.3662

-0.7339

-2.7217

-2.0012

0.8258

0.4486

-2.1143

-1.8812

-1.4094

0.7023

-1.3322

1.4417

-0.5667

-0.0282

0.2364

1.0896

0.5538

-0.4452

-0.3712

-0.1879

0.2084

-0.7842

-0.5165

2.1564

0.0235

1.2717

-1.5143

-1.4964

0.2182

-1.4488

0.1064

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

02697AB700000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.6626

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

10353120 184 18410292497453447071

12423570 1 10295418113498619682

12725867 57 18267561641708886273

13538477 17 18046903779861470028

14120999 15 18261684734899900324

14617773 55 18263928726599996642

15490181 8 17256795119278549725

161256 15 18340756122116962760

16945 1 18114180881978007302

18410436 195 18201148927636052305

20339313 130 18129951181871977655

20361792 2 18271511061853942191

20645477 70 18053088816958862335

20708731 107 18194400232702145247

20711985 344 18128261086091188478

20820808 20 17458909348224934214

21524375 3 17111827822798037605

21930827 45 17413874228251177544

228727 97 18334586715466221814

23402539 116 18412819192760419814

23559900 14 17336448759103986594

2748010 2 18266716078712823125

4369600 1 18336543910477461026

53812653 217 18049737221421096932

7364860 26 17914047870216675773

81228 2 18269554927404108785

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

253.79

4.31

2.37

1.07

2.76

2.02

-0.08

-2.91

1.13

0.15

-0.29

-0.37

0.08

-0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

537.301

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

2

0

1

1

0

0

1

2