70701347

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

7

6

6

6

6

1

1

1

1

1

1

1

1

5

1

1

1

2

2

3

4

5

5

5

5

6

6

6

7

7

7

8

16

9

17

8

9

6

13

14

15

7

8

10

9

11

12

1

1

1

1

2

2

1

1

1

1

1

1

1

1

1

1

6

5

7

8

10

1

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

-2.0102

2.909

-2.7884

2.1898

-0.4382

-0.4934

0.5605

-1.8783

1.9492

-0.3145

0.5261

0.3907

-1.1325

0.4845

-0.6291

-2.9094

3.8078

1.5331

0.226

-0.4582

0.0285

-1.7802

-0.3028

0.3574

0.2137

0.1826

-0.1552

-0.0617

1.4367

-2.2669

-2.1639

-2.0323

1.8659

0.1161

0.305

-0.9495

-0.4575

1.1983

0.1138

0.3277

-0.5554

0.0095

0.0082

1.3979

-1.5685

-0.6407

0.6967

0.3584

-0.8654

0.0977

-0.5721

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

0436D12300000001

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

9.3326

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

40.713

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12897270 3 16845290514524661877

12932741 1 17703795876719595086

12932764 1 17632577140943910471

14325111 11 18410013212751756204

14390081 3 18131345276537297257

15310529 11 14548736226834370281

20653085 51 17561094583008268233

21040471 1 18410573963782265666

23235685 24 18408047303309953981

23552423 10 18190180083483623587

29004967 10 15554448521844886283

369184 2 15626225731869936279

5084963 1 17988932175210340928

5460574 1 11383838164131205940

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

156.76

3.97

1.16

0.86

0.59

0.23

-0.07

-0.59

0.39

-0.61

-0.07

0.46

-0.04

-0.23

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

298.671

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

95.8

Conformer

RMSD

7

2012.11.26

0.6

Diverse Conformer

ID List

6

2012.11.26

1

14

4

13

9

11

8

10

12

2

7

6

5

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

14

1 -0.65

13 0.45

14 0.45

15 0.45

16 0.5

17 0.5

2 -0.65

3 -0.57

4 -0.57

5 -0.85

6 0.56

7 0.06

8 0.66

9 0.66

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

8

1 1 acceptor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 cation

1 5 donor

3 1 3 8 anion

3 2 4 9 anion

9

1

1

0

0

0

0

0

1

1