10255

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

8

8

8

8

7

6

6

6

6

6

6

6

6

6

6

1

1

1

1

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

10

10

10

11

11

13

13

13

15

15

12

29

12

14

30

14

8

9

21

7

8

10

16

9

11

17

12

18

19

20

14

22

23

13

15

24

25

26

27

28

1

1

2

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

6

7

8

10

16

1

1

7

6

11

9

17

2

1

8

5

6

12

18

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

21

22

23

24

25

26

27

28

29

30

-2.2792

-1.4243

-1.3718

-2.0742

-0.2936

-0.0153

1.2733

-1.0336

1.1279

0.0683

2.5563

-1.5816

3.098

-1.2385

3.1883

-0.2621

1.2389

-1.8905

1.4515

1.6824

-0.6537

0.3441

0.8157

3.3121

2.3705

4.0254

4.1233

2.8173

-2.6446

-2.2167

-1.4477

-3.0128

3.2545

2.0754

-1.1468

0.1234

-0.6854

-0.6625

-1.2336

1.5782

0.0355

-1.8462

-0.0401

2.2956

0.7126

0.1167

-1.5584

-0.0735

-2.2817

-0.7255

-2.0317

1.6192

2.1384

-1.0791

0.3629

0.5311

1.223

0.837

-2.2089

3.7448

-1.3455

0.0742

0.8982

-0.9176

1.6503

-0.342

-0.1158

0.4855

1.3057

0.1334

-0.3641

-0.2537

-1.7607

-0.0539

0.606

-1.4114

-0.7856

0.8269

1.3284

2.0942

2.0019

1.194

-0.4388

-2.0315

-2.4729

-1.875

0.392

1.6141

-1.8447

0.8074

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000280F00000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

30.4708

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.784

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

1 1 17617099101053547388

10353120 184 18189343522569785494

12138202 97 18267319637745266468

12716758 59 18341615850321213758

13380536 167 17972855000467703939

14617773 55 18189598497730194266

14817 1 9532416773937646299

15490181 8 17760930636894423905

16945 1 18335702784008333390

19837323 101 18340489954440241524

20511035 2 17754465551404092074

20559304 39 16900739714737209520

20711985 344 18341899588519043966

21524375 3 17973453100412383048

22802520 49 18059299747120415862

23419403 2 17272265110542787873

23557571 272 18272368724168601156

23559900 14 18126854790579582206

2748010 2 18047485434323612352

3060560 45 17544755634018934316

353137 74 18187914088834257927

430814 3 17681016010089748148

44249140 249 17703241679967844462

53812653 217 18336563637209555994

68419 9 18116135697814657466

7364860 26 16971109567000286505

81228 2 18410301332116915280

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

280.23

3.79

3.06

1.34

2.94

1.38

-0.07

0.04

-1.27

-3.1

0.37

0.38

-0.26

-0.2

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

570.179

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

163.7

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

2

19

24

15

8

10

22

12

18

7

1

16

11

20

14

25

9

13

23

5

6

4

17

21

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.65

10 0.06

11 -0.28

12 0.66

13 0.14

14 0.66

15 -0.3

2 -0.57

21 0.36

27 0.15

28 0.15

29 0.5

3 -0.65

30 0.5

4 -0.57

5 -0.9

7 0.14

8 0.33

9 0.27

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 cation

1 5 donor

3 1 2 12 anion

3 3 4 14 anion

5 5 6 7 8 9 rings

15

3

3

0

0

0

0

0

1

1