6137

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

16

8

8

7

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

5

5

6

6

7

7

9

9

9

7

9

8

20

8

6

15

16

6

7

10

11

8

12

13

14

17

18

19

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

4

5

8

12

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

2.2858

-1.1607

-2.5905

-1.3628

0.4156

-0.5662

1.2656

-1.5486

3.2617

1.0596

-0.154

-0.0512

0.6282

1.9239

-1.9632

-0.7442

2.6638

4.099

3.669

-1.8051

0.9701

1.6402

0.3693

-1.8775

-0.8111

-0.6533

0.4223

0.4754

-0.5355

-1.6832

-1.0435

-0.4839

1.2591

0.209

-1.8082

-2.6701

-1.3256

-0.3183

-0.8794

2.3619

0.2797

0.6921

-0.524

0.4986

-0.8013

0.3686

-1.1208

0.111

0.496

-0.6351

-1.7128

1.3194

-1.4238

-1.97

1.3197

0.6669

0.9562

1.1653

-0.4583

0.5302

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000017F90000000E

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

8.7079

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

30.505

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

17834069 15 18120369857274793272

18342897 137 18335139769783610766

20651381 17 18201147780747844020

207724 885 17967536727354142172

21040471 1 18265071166246444141

21922407 69 17025456648855433100

23552423 10 17896606274336756118

24536 1 18268454415017271780

29004967 10 11239987966973907247

369184 2 18337107964015736480

5084963 1 18186804668695947964

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

172.35

3.95

1.5

0.97

1.84

0.14

0.18

-0.17

-0.54

-0.46

-0.31

0.19

-0.02

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

304.509

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

113.8

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

14

28

30

27

29

19

23

36

2

32

35

26

15

6

31

11

13

4

22

24

10

25

34

21

9

33

1

12

3

8

20

7

18

16

17

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.46

15 0.36

16 0.36

2 -0.65

20 0.5

3 -0.57

4 -0.99

6 0.33

7 0.23

8 0.66

9 0.23

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

6

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

1 9 hydrophobe

3 2 3 8 anion

9

1

1

0

0

0

0

0

1

1