2551

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

8

8

7

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

3

1

1

1

2

3

3

3

3

4

4

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

5

6

7

8

10

24

25

9

11

12

13

14

15

16

17

18

19

20

21

22

23

1

1

2

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

1.493

2.7286

-2.1835

3.7466

-0.9006

-2.1997

-3.3823

-2.2515

0.2909

2.6585

-0.9093

-0.8929

-1.9521

-3.2098

-1.5029

-3.3504

-4.2969

-3.3181

-2.0675

-1.5268

-3.2564

0.3095

0.3152

3.6371

4.6934

-0.6497

1.2927

-0.0102

-0.769

-0.8284

0.863

-0.9475

0.8721

0.1088

0.0682

-1.4569

-1.4907

0.2445

1.271

1.6973

-1.5686

-0.3473

-1.5691

0.2535

1.6863

1.3043

0.739

0.7412

-1.7776

-0.4049

0.0084

-0.0026

-0.0025

-0.0091

0.0272

-1.249

-0.024

1.2357

0.0172

-0.0013

0.9258

-0.847

-2.1167

-1.3607

-1.1376

0.8761

-0.0406

-0.922

2.1191

1.1614

1.2867

-0.8757

0.9092

-0.0076

-0.0167

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000009F700000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

28.2438

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

10857977 72 16515692164423793149

11062470 55 8502658103529499395

12162725 195 18202005429945635832

12932764 1 18040434369481547666

14325111 11 18410856572651363466

14390081 3 17967807241178759093

15310529 11 17060345093492287191

190213 19 18131912650280464618

21028194 46 18334858324634093030

3248919 1 18060417997637730478

369184 2 18187081754463891419

5084963 1 18334857242386542049

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

184.09

6.19

1.14

0.92

3.49

0.1

-0.01

-0.54

-0.02

-0.14

0

-0.77

0.3

-0.01

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

337.275

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

119.4

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2012.02.08

1

9

11

5

7

10

8

6

4

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

12

1 -0.43

10 0.78

2 -0.57

24 0.37

25 0.37

3 -1.01

4 -0.8

5 0.5

6 0.5

7 0.5

8 0.5

9 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 2 acceptor

1 3 cation

1 4 donor

10

0

0

0

0

0

0

0

1

2