11829487

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

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

3

4

4

4

4

5

5

6

6

7

7

8

8

8

9

9

9

5

21

6

22

7

23

5

7

8

10

6

11

9

12

13

14

15

16

17

18

19

20

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

4

5

7

8

10

1

1

5

1

6

4

11

2

1

6

2

9

5

12

2

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

0.0006

1.8892

-1.9442

-0.9313

0.329

1.4882

-1.4571

-2.0709

2.6966

-0.6473

0.6669

1.188

-0.6997

-2.2917

-1.7401

-2.9281

-2.4152

2.4626

3.524

3.0637

-0.2572

2.6025

-2.2762

-1.576

1.485

-0.6999

0.6871

-0.1963

0.1315

0.603

0.3369

-0.7715

1.7306

-0.0559

-0.0026

0.8775

1.3027

0.4533

1.0015

-0.6948

-1.8238

-0.4838

-0.6681

-1.7227

1.6712

-0.6828

0.475

-0.1431

-1.3163

0.4195

0.6289

-0.3294

-1.0245

1.3815

-0.0916

0.6071

1.6632

-1.3732

-1.7627

-1.1503

2.4191

1.2302

1.2568

-0.2775

-0.7496

0.9356

-0.4508

-0.7772

-2.23

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00B480EF00000004

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

17.5509

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

35.53

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 16588887791735714185

12897270 3 18042383820893508623

12932741 1 17167861971743278580

137420 1 15364145268701057321

21040471 1 15141504849670076901

23235687 12 17775290439031158556

23552423 10 17917712379152695374

24536 1 18342177812379396544

29004967 10 18190754037374956786

369184 2 14692567667858937982

5084963 1 18341882000633001204

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

167.61

3.31

1.22

1.2

1.21

0.02

0.13

0.01

0.08

0.38

0

-0.99

0.04

0.06

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

306.174

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

107.5

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

4

3

5

10

8

11

2

6

7

1

9

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

9

1 -0.68

2 -0.68

21 0.4

22 0.4

23 0.4

3 -0.68

5 0.28

6 0.28

7 0.28

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 1 acceptor

1 1 donor

1 2 acceptor

1 2 donor

1 3 acceptor

1 3 donor

1 8 hydrophobe

9

3

3

0

0

0

0

0

1

1