54509643

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

29

30

31

8

8

8

8

8

7

7

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

-1

4

-1

7

1

8

1

1

1

2

3

4

5

6

6

6

7

8

9

9

9

9

10

10

11

11

11

12

12

13

14

14

15

15

15

16

17

18

13

31

7

7

8

8

12

29

30

16

17

10

11

12

19

13

14

15

20

21

22

23

16

17

24

25

26

27

18

18

28

1

1

1

2

1

2

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

2

1

1

1

1

2

1

1

9

10

11

12

19

3

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

24

25

26

27

28

29

30

31

-0.4222

2.7556

2.7394

0.3514

2.45

-2.4693

2.3288

1.2223

-2.4527

-0.9637

-3.1788

-3.0899

-0.0139

-0.5539

-2.6097

1.3456

0.8057

1.7555

-2.6224

-4.2391

-3.1464

-4.1573

-3.0246

-1.3032

-1.5864

-3.2196

-2.6114

2.821

-2.5661

-2.9686

-1.1248

-2.4921

-2.3464

-2.3404

3.7377

3.0935

-0.5396

-1.9056

2.8343

-0.4874

-0.1682

0.0478

0.0419

-1.1897

1.1651

-0.5051

-0.878

1.4768

0.4553

-1.5697

-0.228

1.1433

-0.2093

1.1337

1.9525

-0.16

-0.1704

-1.5997

0.6763

-1.5538

-0.2248

-2.5963

0.0024

1.075

-1.1201

-0.0004

-0.0128

2.5101

-0.0183

-0.0046

0.019

0.0098

-1.2374

1.3231

0.0012

0.0092

-2.5395

-0.0081

0.0001

-0.0087

0.0039

-1.1772

-1.2709

1.3302

1.386

0.0121

-2.7144

-3.3849

-2.5349

-0.0168

2.4848

3.3408

0.6656

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2011.09.13

033FC04B00000004

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

53.6134

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.983

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

11582403 64 16382478746223523293

12553582 1 18267590108873969662

12759256 9 18411978074522341934

13140716 1 18122628528915080080

13898156 1 17418099853468904077

14181834 199 18263342820019887798

14614273 12 17686332475195930719

14817 1 15820217254484306493

15309172 13 17759813928149341337

15906896 17 17328867595346607197

16945 1 18338799021536812684

17357990 137 17344380837242524873

1813 80 17986131624774212878

18219364 16 18046628086079895593

20361792 2 18269834224806227895

20671657 53 18125973037175953807

21041028 32 18193855755139612265

21061003 4 18190481388672389307

21160774 45 16825016954616857135

21524375 3 17760364796359511928

21639500 275 18266726056011392757

22112679 90 17489872656783843905

2334 1 18338517430807092048

23402539 116 18197763411365715798

23419403 2 18040723571262575361

23526113 38 18040984125295474859

23598291 2 17988650674832968551

2748010 2 18266733585115507564

31174 14 18190761871595959827

3286 77 18188224143156664403

4175511 71 18197237874354834563

68419 9 17274830207025220171

6992083 37 17630892607900396807

7364860 26 18340773753163103404

77492 1 17703792544078181007

81228 2 17760362189324971360

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

326.14

4.62

3.39

1.59

1.4

2.26

-0.02

-1.12

0.28

-4.02

0.08

2.05

-0.53

-0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

675.797

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

186.9

Conformer

RMSD

7

2011.09.13

0.6

Diverse Conformer

ID List

6

2012.02.08

4

18

22

17

6

16

14

5

12

23

13

2

7

21

20

9

8

19

15

11

1

3

10

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

21

1 -0.53

10 -0.14

12 0.27

13 0.08

14 -0.15

16 0.13

17 0.13

18 -0.15

2 -0.52

24 0.15

28 0.15

29 0.36

3 -0.52

30 0.36

31 0.45

4 -0.52

5 -0.52

6 -0.99

7 0.91

8 0.91

9 0.14

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

11

1 1 donor

1 15 hydrophobe

1 2 acceptor

1 2 anion

1 3 acceptor

1 4 acceptor

1 4 anion

1 5 acceptor

1 6 cation

1 6 donor

6 10 13 14 16 17 18 rings

18

1

0

1

0

0

0

0

1

4