94364

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

16

8

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

7

7

9

10

10

10

7

18

8

19

8

9

6

9

14

7

8

11

12

13

10

15

16

17

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

6

5

8

7

11

2

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

1.353

1.4056

2.6523

-2.389

-0.7286

0.4124

0.7599

1.6054

-2.037

-3.034

0.1301

1.5515

-0.1118

-0.5577

-4.0212

-3.0838

-2.7408

0.2379

2.1895

2.221

-1.5233

-0.8397

0.0956

-0.1885

0.0545

1.5442

-0.8047

-0.1467

-0.4125

-0.27

1.7149

2.1309

-0.3755

-0.5904

0.4544

-1.2959

1.966

-2.0646

-1.021

-1.0065

0.7593

1.2691

-0.3382

0.5088

0.5652

0.1241

0.1175

-0.9784

1.5188

1.3026

0.8743

-1.3223

-0.543

-1.6429

-1.5528

-1.7212

-1.2405

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0001709C00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

14.1789

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.431

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 18046068426071384292

10219947 1 18341885290836588234

12932741 1 17313099795835603769

12932764 1 16877932859201838835

14128692 85 18131637780905394052

20653091 64 18409171046984939243

20711985 327 18342173341423910288

20711985 344 17758678841285950594

21040471 1 17836081552188820488

23418878 81 18193289708688733668

23552423 10 18272091604172664719

29004967 10 18338519642530575002

5084963 1 18342444972282850539

528862 383 18263358251921907796

81228 2 17830453878005249720

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

187.06

3.88

1.8

1.15

2.77

0.85

0.03

-0.51

0.28

-1.81

0.47

0.24

0.05

-0.25

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

344.176

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

5

6

9

12

3

16

15

14

8

11

7

4

10

2

13

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.41

10 0.06

14 0.37

18 0.18

19 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.73

6 0.36

7 0.23

8 0.66

9 0.57

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

4

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

3 2 3 8 anion

10

1

1

0

0

0

0

0

1

2