6274

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

8

8

7

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

4

5

5

6

6

6

6

7

7

8

10

11

9

20

9

8

11

15

7

17

18

10

11

7

8

12

13

9

14

10

16

19

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

1

7

4

6

9

14

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

-1.0689

-2.4946

1.6797

-2.7494

2.8201

-0.3579

-1.5062

0.9671

-1.7498

1.6556

2.8043

-0.5942

-0.2433

-1.3124

1.4441

1.3992

-2.6419

-2.9358

3.5655

-1.2415

-1.6919

-1.1223

0.1409

1.3693

-0.3365

1.3004

0.6397

0.602

-0.7917

0.315

-0.4249

1.3196

2.345

0.6416

0.1943

0.5299

2.3346

1.4198

-0.881

-2.6142

-0.766

0.9038

1.1624

-0.2178

-0.6825

0.3217

-0.4567

0.1195

-0.0102

-1.0031

0.629

1.3946

0.0039

-1.5355

2.145

-2.0301

-0.528

0.7835

1.2458

-0.4801

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000188200000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

7.9539

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.654

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 14056993979206604083

12932764 1 18271807968700595688

15310529 11 17895482521612900700

16945 1 17969215655460391109

20201158 50 17632574907814046286

20645464 45 17846491543443691394

23235685 24 18339075965433964901

23552423 10 17968380168362411957

29004967 10 17203891859937136848

369184 2 14908180854499463455

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

199.69

4.3

1.38

1

0.59

0.14

-0.02

0.46

-0.2

-1.01

0.05

0.32

0.1

0.1

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

409.56

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

117.2

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

9

16

12

4

20

7

8

14

15

3

6

2

11

19

17

10

5

13

18

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.65

10 0.08

11 0.04

15 0.27

16 0.15

17 0.36

18 0.36

19 0.15

2 -0.57

20 0.5

3 0.03

4 -0.99

5 -0.57

6 0.18

7 0.33

8 -0.33

9 0.66

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

8

1 1 acceptor

1 2 acceptor

1 3 donor

1 4 cation

1 4 donor

3 1 2 9 anion

3 3 5 11 cation

5 3 5 8 10 11 rings

11

1

1

0

0

0

0

0

1

2