16760020

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

4

5

5

5

6

6

6

6

7

7

7

8

8

9

9

11

11

11

10

22

10

12

23

12

9

20

21

7

8

9

13

8

10

14

15

16

11

12

17

18

19

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

7

8

9

13

1

1

7

6

10

8

14

2

1

9

5

11

6

12

2

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

23

2.5229

2.4318

-2.8971

-2.6638

-0.1053

0.0138

1.5017

0.6036

-0.7328

2.193

-0.6844

-2.1833

-0.3958

2.0655

0.5823

0.5085

0.3303

-1.2136

-1.1764

-0.3254

-0.4958

2.9815

-3.8163

-1.1823

-0.0571

-0.9428

1.1621

-0.71

0.8498

0.933

1.8753

-0.3248

-0.1341

-1.5244

0.0553

1.1914

1.3547

2.9089

1.7934

-1.8143

-1.2883

-2.4066

-0.0314

-1.5945

-1.8902

-0.6653

0.6521

-1.3359

-0.6848

0.1145

-1.0782

0.7775

0.6011

-0.1455

0.1921

-0.1402

1.1473

-0.1002

1.7213

1.4277

0.187

-1.2192

1.4262

2.0789

0.7205

-1.8062

-1.4026

0.1513

-0.8853

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00FFBCD400000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

35.3968

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.711

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 17031914802384782400

14128692 85 17489305347190625999

16945 1 18262522605646316777

20711985 344 18054250742681650348

21040471 1 18186798114544160409

23552423 10 18338232798881589365

2748010 2 17471016246693896176

29004967 10 18337674225673961744

5084963 1 18340199782482005585

528886 8 17846215501795814837

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

3.69

1.56

1.06

0.79

0.21

0.1

-0.43

0.7

-0.02

-0.3

-0.21

-0.22

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

446.987

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

4

3

5

8

7

9

6

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.65

10 0.72

12 0.66

13 0.1

14 0.1

15 0.1

16 0.1

2 -0.57

20 0.36

21 0.36

22 0.5

23 0.5

3 -0.65

4 -0.57

5 -0.99

6 -0.19

7 -0.1

8 -0.2

9 0.43

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3.6

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 cation

1 5 donor

3 1 2 10 anion

3 3 4 12 anion

12

3

3

0

0

0

0

0

1

1