250388

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

8

8

8

8

7

7

7

7

6

6

6

6

6

1

1

1

1

1

1

2

3

4

5

5

5

6

6

6

7

7

7

8

8

9

9

9

17

11

12

13

9

12

14

10

13

15

11

13

16

10

12

10

11

1

1

2

2

2

1

1

1

1

1

1

1

1

1

2

1

1

1

9

1

5

10

11

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

0.2118

-0.7085

3.5403

-3.2244

1.655

-0.9261

-1.9892

1.4381

0.3047

0.2943

-0.8079

2.3394

-2.1273

2.1038

-0.9618

-2.833

0.8527

-0.7567

-2.5355

0.4766

1.3299

-0.82

1.4696

-0.6165

1.4188

-0.5989

0.8581

-1.3688

0.3745

0.7689

-1.7305

2.4835

-1.1152

-1.4435

1.7752

-0.6311

-0.4365

-0.1104

-0.0328

0.0365

-0.3093

-0.1514

0.3756

0.0712

-0.2669

-0.2184

-0.1018

-0.0457

-0.0103

-0.5778

2.0256

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0003D21400000002

Energy

MMFF94 NoEstat

7

1.7.2

Szybki

openeye.com

2012.11.26

33.2082

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

56.138

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12138202 97 18412550928781007734

12423570 1 15333718375861389191

12491281 212 18340780264170260392

12716758 59 18271239525320485560

13024252 1 17168429392757655050

14713566 1 18342175570343275056

15775835 57 18259987045896662485

16945 1 18339075007497709892

193761 8 17907577282905347213

20653085 51 18336559299313660040

21040471 1 18412536617754791633

23235685 24 18341607075629363365

23402655 69 18267570322677049285

23552423 10 18045779250286487292

23559900 14 18272936034162739476

241688 4 16466425986299017387

2748010 2 18339646646228032439

5084963 1 17676764378723419703

528886 8 18341609287363259049

6333449 129 18342174513749671460

Shape

Multipoles

8

1.8.3

OEShape

openeye.com

2012.11.26

224.13

3.76

1.85

0.83

0.88

0.73

-0.34

-1.57

0.71

-0.75

0.27

0.06

0.23

-0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

493.656

Shape

Volume

7

1.8.3

OEShape

openeye.com

2012.11.26

120.3

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.05.05

2

1

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

17

1 -0.68

10 0.45

11 0.57

12 0.84

13 0.69

14 0.37

15 0.37

16 0.37

17 0.4

2 -0.57

3 -0.57

4 -0.57

5 -0.73

6 -0.49

7 -0.49

8 -0.66

9 0.7

Count

Effective Rotor

7

1.9.0

OEChem

ncbi.nlm.nih.gov

2012.11.26

0.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

11

1 1 acceptor

1 1 donor

1 2 acceptor

1 3 acceptor

1 4 acceptor

1 5 donor

1 6 donor

1 7 donor

1 8 donor

5 5 8 9 10 12 rings

6 6 7 9 10 11 13 rings

13

1

0

1

0

0

0

0

1

19