93072

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

8

8

8

7

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

6

6

6

7

7

7

8

8

8

9

9

9

10

17

11

20

10

11

12

8

12

16

12

18

19

9

10

13

11

14

15

1

1

1

1

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

8

6

9

10

13

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

-1.9106

3.381

-0.761

2.2586

-2.0273

-0.5177

-1.7783

-0.0261

1.4162

-0.9163

2.3652

-1.4835

-0.0799

1.7932

1.445

-0.2074

-2.4728

-1.3177

-2.4664

4.0009

-1.5293

0.2915

-2.8462

1.1049

1.3338

0.6057

2.4953

-0.5561

-0.874

-1.7638

0.2784

1.4597

-0.3387

-1.7452

-1.1177

0.7611

-2.3212

2.5838

3.2014

1.0351

0.8858

0.8071

-0.5562

-0.9908

-1.158

0.4549

0.8065

-0.2461

0.1583

-0.0037

-0.0956

-0.0622

-1.3201

-0.3891

1.2283

1.4095

1.0248

1.706

0.5677

0.6486

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00016B9000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

16.6634

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.842

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17979634528823843574

100427 49 17618787293799613207

15490181 8 18122627158619857299

16945 1 18269282411787251494

19021347 4 18267585714921368219

19837323 101 18272371940566167601

21028194 46 18265331698888915725

21040471 1 18339365149982226420

23211744 25 17915717830774167129

2748010 2 18266752293760998958

305870 269 17907010682203311664

81228 2 18338240486762377067

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

207.65

3.63

2.64

0.92

2.73

0.93

0.06

-1.71

-0.34

-1.96

0.02

-0.1

-0.19

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

405.371

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

123.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

12

16

15

27

11

26

8

7

25

6

17

21

3

19

18

22

23

10

2

14

13

5

24

4

9

20

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.65

10 0.66

11 0.66

12 0.69

16 0.37

17 0.5

18 0.37

19 0.37

2 -0.65

20 0.5

3 -0.57

4 -0.57

5 -0.57

6 -0.73

7 -0.8

8 0.36

9 0.06

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

5

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 acceptor

1 6 donor

1 7 donor

3 1 3 10 anion

3 2 4 11 anion

12

1

1

0

0

0

0

0

1

3