441437

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

8

8

8

8

8

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

5

5

6

6

6

7

7

8

8

9

9

10

10

11

11

6

19

7

20

8

21

9

22

10

23

7

8

12

9

13

10

14

11

15

11

16

17

18

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

7

2

9

6

13

2

1

8

3

10

6

14

2

1

9

4

7

11

15

1

1

10

5

8

11

16

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

0.7899

1.6607

-1.9227

1.2129

-2.4949

0.4472

1.5327

-0.9403

1.1907

-1.2843

-0.192

0.4226

2.4937

-1.0237

1.9352

-1.4784

-0.1775

-0.4526

1.6618

2.3672

-1.6855

0.5374

-2.7029

2.4277

0.4295

1.505

-1.6389

-1.0176

1.0731

0.1636

0.7525

-1.3157

-0.7309

-1.6483

0.9923

0.4047

1.0572

-1.9461

-0.9508

-1.5831

-2.6876

2.6012

-0.1436

2.4445

-1.1193

-1.9564

-0.1747

1.5203

-0.6165

-1.4641

0.634

-0.4652

0.1228

0.1004

-0.0771

-0.0661

0.4863

-1.5583

-0.3469

1.1504

0.4216

-1.1226

1.5819

0.2486

-0.5689

1.8633

-0.5328

-1.9278

0.4891

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0006BC5D00000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

26.4477

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

55.843

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10702982 57 11249777838419795426

12423570 1 13182203802269819666

137420 1 12238867969986499364

16945 1 18191012607095989882

20711978 78 17704079460298602839

21040471 1 17828480271744292797

21922407 69 14924242524579220475

241688 4 18194129520597051795

2748010 2 18338234851759925431

5084963 1 18199750404479720490

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

197.03

2.36

2.17

1.01

1

0.58

-0.02

-0.22

-0.22

-0.09

0.27

-0.4

-0.18

0.54

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

393.906

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

115

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

3

5

4

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

15

1 -0.68

10 0.28

19 0.4

2 -0.68

20 0.4

21 0.4

22 0.4

23 0.4

3 -0.68

4 -0.68

5 -0.68

6 0.28

7 0.28

8 0.28

9 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

1.2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 4 acceptor

1 4 donor

1 5 acceptor

1 5 donor

6 6 7 8 9 10 11 rings

11

4

4

0

0

0

0

0

1

1