703531

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

16

8

8

7

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

4

4

5

5

6

6

6

7

7

8

8

8

10

10

10

5

7

9

21

9

5

6

15

8

11

7

9

12

13

14

10

16

17

18

19

20

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

5

1

4

8

11

1

1

6

4

7

9

12

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

-0.9977

3.1806

1.9594

-0.3551

-1.4954

0.8503

0.7343

-2.725

2.0239

-3.1753

-1.7155

0.9442

0.9477

1.3946

-0.4029

-3.5529

-2.5316

-3.3558

-2.4381

-4.1103

3.9644

-2.0299

-0.1234

1.6675

0.5357

-0.3679

-0.2662

-1.5554

0.1089

0.5489

1.4819

-0.4341

-0.4611

-1.4093

-2.338

1.3227

-0.5956

0.15

1.4922

2.2555

1.7584

0.3952

-0.1543

0.2213

-0.4838

0.1866

0.3998

0.4392

-0.3609

-0.3602

0.004

0.1082

1.472

1.5159

-1.4252

0.0241

0.8324

-0.2097

-1.44

1.1881

-0.1275

-0.3902

-0.06

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

000ABC2B00000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

7.9405

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

35.576

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

100427 49 17043172134947712955

10149128 76 18410856572640937461

12716758 59 18271239533783995130

12932764 1 18126858320013459920

13380535 76 18411697669172089415

14325111 11 18411418431582845361

14390081 3 18413105061261690817

15775835 57 18261117412611723492

16945 1 18410860957760368098

18511873 20 18334852801633113706

19973954 147 18191588764031713236

20653085 51 18336275620786423208

21028194 46 18342458161953323819

21040471 1 18341609343187433875

23235685 24 18412538786781854393

23402655 69 18127115395903935189

23552423 10 18190457354051315826

2748010 2 18197219358851015662

5084963 1 18200314445339036698

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

192.93

4.45

1.89

0.69

0.43

0.51

0

-2.21

-0.09

0.36

-0.23

0.03

0.02

-0.14

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

365.531

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

120.6

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

8

6

7

2

10

9

5

3

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

10

1 -0.46

15 0.36

2 -0.65

21 0.5

3 -0.57

4 -0.9

5 0.5

6 0.33

7 0.23

9 0.66

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

3

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

7

1 10 hydrophobe

1 2 acceptor

1 3 acceptor

1 4 cation

1 4 donor

3 2 3 9 anion

5 1 4 5 6 7 rings

10

2

2

0

0

0

0

0

1

1