3073

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

15

8

8

8

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

1

1

2

3

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

10

11

11

11

2

3

4

7

5

6

8

9

12

10

11

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

1

1

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

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

0.0052

-1.2744

1.273

-0.0071

-2.5821

2.5715

0.02

-3.5738

-2.89

2.879

3.5787

-2.6344

2.6128

0.0376

-0.8659

0.8929

-4.596

-3.3173

-3.5425

-3.9565

-2.3537

-2.6104

3.9465

2.3492

2.5927

4.5939

3.3222

3.5665

-0.2661

0.6444

0.655

-1.6239

0.2703

0.2523

-0.3139

1.3069

-1.1186

-1.1111

1.3047

0.2604

0.191

0.6976

-0.8275

-0.8565

1.0664

2.2997

1.376

-1.3477

-1.8896

-1.2116

-1.3423

-1.9075

-1.1592

1.0419

2.2795

1.4271

0.1593

-0.2328

-0.2461

-0.4826

0.1623

0.1522

1.9413

-0.3435

-0.3761

-0.4482

-0.2858

1.2559

1.2442

2.3562

2.3244

2.3137

-0.0359

0.0417

-1.4364

-0.2787

0.1846

-1.4309

-0.367

0.082

-1.5042

0.0267

0.143

-1.3744

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00000C0100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

13.1918

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18342738485936873301

12932764 1 17458618974070665847

14325111 11 18411700993170451252

15775835 57 18186800274897080693

170605 34 18114462271282082529

18186145 218 17703796928738844864

20281407 28 13183025098563744028

20645477 70 18272653389868403758

20653085 51 18335149686535757432

20711983 171 18342175570232459845

21293036 1 17704076243515693576

23402539 116 18260537944694038644

23402655 69 18413109442028255596

276578 36 16443064967691652632

3248919 1 17275110491879323495

528886 8 18341607096998438409

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

212.62

6.2

1.44

1.05

0.04

0.07

0.65

-1.95

-1.38

0.01

-0.29

-0.01

0.19

0.04

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

375.259

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

141.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

8

6

4

2

3

5

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

6

1 1.24

2 -0.55

3 -0.55

4 -0.7

5 0.28

6 0.28

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

3

1 4 acceptor

3 5 8 9 hydrophobe

3 6 10 11 hydrophobe

11

0

0

0

0

0

0

0

1

1