4737

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

32

33

34

8

8

8

7

7

6

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

1

1

2

3

4

4

4

5

5

5

6

6

6

6

7

7

7

8

8

8

9

9

9

12

12

12

13

13

13

14

14

14

16

16

16

10

11

15

10

15

30

11

15

31

7

9

10

11

8

12

17

13

18

19

14

20

21

22

23

24

16

25

26

27

28

29

32

33

34

2

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

6

8

12

17

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

32

33

34

1.5139

-0.1703

2.9772

2.1707

1.329

0.1648

-0.9983

-2.2662

-0.246

1.3437

0.4242

-1.3172

-3.4163

0.9071

2.2008

-4.6171

-0.699

-2.6335

-2.0551

-1.0751

-0.5593

-2.0223

-0.465

-1.7968

-3.0856

-3.7471

1.2887

1.7445

0.5701

2.8827

1.4205

-4.3577

-4.9908

-5.429

-1.9596

0.6418

2.3402

0.2218

1.5216

-0.5577

-0.0959

0.2412

-1.8355

-0.861

0.5591

-1.1806

0.7658

-2.383

1.4315

1.1504

0.8069

-0.6355

1.0177

-1.6607

-2.6381

-0.7888

-1.4957

-2.0633

1.6384

0.0055

-1.6575

-2.7188

-3.2559

0.0891

2.3469

1.9414

0.2898

1.5188

1.2705

-2.2575

0.6175

1.0015

-0.7605

-0.1768

0.7193

-0.0871

-0.9229

0.7426

-1.1829

1.7512

0.776

-1.7335

0.3179

-0.0753

1.2702

-0.631

-0.8281

-1.6167

-0.2486

2.4938

2.3541

1.3188

1.3507

1.4903

-2.4582

-1.116

-2.3044

1.7144

-1.3463

-0.7861

-0.6392

0.5597

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000128100000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

44.2326

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.712

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 18129657655116677790

12138202 97 17130434703271062460

12423570 1 11940701036671844102

12491281 212 18267857457623602737

12725867 57 17698174953892271919

13024252 1 12110827594896144762

13299463 15 12607139420922242889

13571099 52 18410299150542534713

14142880 1 17832963307100405240

14817 1 11162069709719550550

15061688 2 17988921240292703616

15775835 57 18342174526545136681

15852999 172 18337121132791797595

15906896 17 17977948217447851354

16945 1 18188474809631139242

18186145 218 18043829606255217257

20231682 184 17917711309917127253

20233049 118 16009330703261826135

20473742 2 18272095946279119262

20511035 2 18188505668981905411

21524375 3 18340485693775019081

230 275 17968679145789776617

23382010 3 14692292910164021504

23419403 2 17825931646804124022

23557571 272 18189640361456767771

430814 3 18201151156718771640

7364860 26 18129671785516760183

81228 2 16979288271532689326

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

301.7

4.77

2.26

1.7

6.39

0.38

-0.28

-3.2

0.76

-1.87

-0.37

-0.26

0.57

0.34

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

613.326

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

173.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

5

2

9

8

3

7

11

15

14

13

12

6

10

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.57

10 0.57

11 0.57

15 0.69

2 -0.57

3 -0.57

30 0.37

31 0.37

4 -0.49

5 -0.49

6 0.12

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

4.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

9

1 1 acceptor

1 12 hydrophobe

1 14 hydrophobe

1 16 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 donor

1 5 donor

6 4 5 6 10 11 15 rings

16

1

0

1

0

0

0

0

1

5