12423105

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

17

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

2

2

2

3

3

4

4

5

5

5

6

6

7

7

8

8

9

9

10

3

3

4

11

12

5

13

6

7

14

15

16

8

17

9

18

10

19

10

20

21

1

1

1

1

1

1

1

2

1

1

1

1

1

1

2

1

2

1

1

1

1

3

1

2

5

13

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

-2.4478

-1.1881

-2.207

0.2352

-3.5551

0.9748

0.8268

2.3059

2.1579

2.8974

-1.4268

-1.2957

-1.8318

-3.4495

-4.2708

-3.984

0.5253

0.2668

2.8816

2.6192

3.9339

1.5787

-0.4079

-0.1758

-0.2127

-0.8136

-1.2879

1.0451

-1.1055

1.2275

0.1521

0.2241

-1.437

-0.5916

-1.8966

-0.6431

-0.409

-2.2724

1.891

-1.9425

2.2064

0.2942

-0.6083

0.802

-0.3336

0.4015

-0.0188

-0.0912

0.5191

-0.4661

0.144

-0.3486

1.6683

1.1724

-1.2754

0.1061

-0.8304

0.9044

-0.1905

0.9081

-0.8502

0.237

-0.6403

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

00BD8FC100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

20.7439

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

5.074

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 18410289233431204823

12932764 1 17703782643788225549

14325111 11 18410011048098788457

14390081 3 18259701190264104933

15310529 11 18343016696843914719

15775835 57 18129946800720291477

16945 1 18335145327307449818

17844478 74 18261404368409477729

19973954 147 18408603647667315357

20201158 50 18410857663509909083

20645477 70 18271804597420872223

20653085 51 18262524693290832785

21040471 1 18197219367878728818

21293036 1 18343028825926445660

21501502 16 18261954042154815153

22802520 49 18337952273161404989

23402539 116 18041547152616413991

23402655 69 18341608192558250373

23552423 10 18336548209565664099

3248919 1 16515691030510196691

5084963 1 18341897423781465945

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

207.67

5.13

1.52

0.81

2.23

0.3

-0.03

-0.15

0.89

0.07

0.13

0.07

0.04

0.46

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

408.436

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

122.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

1

7

3

6

4

5

2

Charge

MMFF94 Partial

2

1.7.6

OEChem

openeye.com

2012.05.21

14

1 -0.29

10 -0.15

17 0.15

18 0.15

19 0.15

2 0.14

20 0.15

21 0.15

3 0.29

4 -0.14

6 -0.15

7 -0.15

8 -0.15

9 -0.15

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

2

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.1

OEShape

openeye.com

2012.05.21

1

6 4 6 7 8 9 10 rings

10

1

1

0

0

0

0

0

1

1