69873489

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

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

10

10

11

21

11

12

22

12

9

10

18

7

19

20

8

10

11

9

13

14

12

15

16

17

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

8

10

11

3

1

9

5

8

12

15

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

-2.7218

-2.6057

2.9906

2.9963

0.5489

-1.4441

-0.9606

0.1052

1.0823

-0.2636

-2.1726

2.4451

0.6066

-0.3055

1.1745

0.3885

-0.9458

1.2816

-2.1424

-1.8938

-3.5118

3.884

-1.1678

1.1073

-1.3029

0.7719

1.3472

-0.7598

-0.1477

-0.9935

0.0257

1.1821

0.032

-0.0943

-1.6559

-1.6296

-0.0681

1.1344

2.0276

2.0413

-0.1654

-1.6522

-1.0723

-1.402

0.6495

0.7272

0.4245

-0.5195

0.417

-1.7674

-0.5394

0.1615

0.7528

-0.7895

0.3402

0.1432

-0.556

0.9535

1.8396

-1.6711

-0.9232

0.284

-2.2115

-1.568

1.2231

0.0317

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.05.21

042A2F5100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

19.6415

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.932

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18113893905137517793

12716758 59 14563353052656716853

12897270 3 13984379976402817890

12932764 1 17704068533991264714

13024252 1 16153708674363408425

14325111 11 18408045108555311544

14993402 34 18060134340933808141

15310529 11 18408323289450342140

16945 1 16702025257442466016

17844478 74 17385729079652961596

19422 9 18408892827741248722

20645464 45 15913035513402986890

20653085 51 10735887187438813731

23552423 10 18040995090547538882

29004967 10 17530685411388409368

3248919 1 18334846225837703906

369184 2 17822006488897778402

5084963 1 17749103452075268891

528886 8 18335136488190882224

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

213.52

4.2

1.31

1.06

1.34

0.06

-0.37

-0.59

0.56

0.02

0.05

-0.47

-0.04

-0.26

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

440.892

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.4

Conformer

RMSD

7

2012.05.21

0.6

Diverse Conformer

ID List

6

2012.05.21

1

6

8

9

3

5

10

7

2

12

4

11

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

16

1 -0.65

10 0.27

11 0.66

12 0.66

18 0.36

19 0.36

2 -0.57

20 0.36

21 0.5

22 0.5

3 -0.65

4 -0.57

5 -0.9

6 -0.99

7 0.33

9 0.33

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

1 6 cation

1 6 donor

3 1 2 11 anion

3 3 4 12 anion

5 5 7 8 9 10 rings

12

2

1

1

0

0

0

0

1

1