6604704

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

7

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

2

2

3

4

5

5

5

6

6

6

7

7

7

8

8

8

9

9

9

10

10

11

22

12

23

11

12

6

20

21

7

9

11

8

13

14

10

12

15

10

16

17

18

19

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

6

5

9

7

11

2

1

8

7

12

10

15

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

1.7192

-3.34

1.225

-1.5948

2.4774

1.2063

0.0276

-1.2048

0.8207

-0.6797

1.3744

-2.0314

-0.0663

0.1499

-1.816

0.9905

1.3669

-0.8654

-1.1691

2.4609

2.6155

1.8335

-3.8987

-1.7552

-0.0732

-1.0706

-1.5336

0.8014

0.5237

0.537

0.8419

1.5799

1.371

-0.8299

-0.3923

-0.3806

1.3604

1.5939

2.5897

1.5032

0.6647

2.3117

1.7346

0.1589

-2.6458

-0.8693

-0.5516

-0.0251

1.5657

-0.1574

-0.9106

-0.2584

-1.2346

-0.3702

0.7724

0.9687

0.377

-0.176

-1.8258

-1.9523

-0.8841

0.376

1.7186

1.7866

1.2437

-1.3208

-1.6906

-0.1565

0.1027

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0064C7A000000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

20.0112

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

45.783

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12423570 1 7965519623899772412

12897270 3 18113621234812264901

13024252 1 13773299887641698954

14128692 85 18261674757875280070

16945 1 18340775930463823492

18185500 45 18263077738701321507

21922407 69 18267596718801874800

23552333 60 18261110751069740672

23552423 10 18114743737584391047

241688 4 17401768519103489355

29004967 10 18201995547072952376

5084963 1 18114461257838755204

68250623 7 17985292706255683724

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

218.5

3.18

1.67

1.14

1.74

0.2

0.12

0.63

-0.33

-0.37

0.26

-0.41

-0.08

-0.2

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

451.975

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

126

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

7

4

6

5

2

3

8

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

13

1 -0.65

11 0.66

12 0.66

2 -0.65

20 0.36

21 0.36

22 0.5

23 0.5

3 -0.57

4 -0.57

5 -0.99

6 0.33

8 0.06

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

9

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 1 3 11 anion

3 2 4 12 anion

5 6 7 8 9 10 rings

12

2

2

0

0

0

0

0

1

1