637520

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

4

5

5

6

6

7

7

8

8

9

10

10

12

12

12

11

12

11

4

5

6

7

13

8

14

10

15

9

16

9

17

18

11

19

20

21

22

1

1

2

2

1

1

1

1

2

1

2

1

2

1

1

1

1

1

1

1

1

1

6

3

15

10

19

11

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

3.4449

2.9744

-1.2034

-1.6034

-2.1567

0.2075

-2.9564

-3.5097

-3.9095

1.2325

2.6312

4.8486

-0.8997

-1.8642

0.422

-3.2688

-4.2521

-4.9631

1.0851

5.1319

5.1143

5.3855

0.8501

-1.3598

-0.2515

1.0774

-1.2483

-0.5977

1.4097

-0.9159

0.413

0.2637

-0.214

0.5731

1.8838

-2.2894

-1.6437

2.4437

-1.6917

0.6715

1.3114

0.2169

-0.1631

1.5029

0.2024

-0.2798

-0.0619

-0.2029

0.1472

-0.1329

-0.1346

0.2154

0.0744

0.0519

-0.0357

0.1566

-0.387

0.2607

-0.3416

-0.2489

0.3782

0.1265

0.2883

-0.8385

0.9211

0.3627

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0009BA5000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

30.9563

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

10.148

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10014705 185 18187359918163579757

10608611 8 18411697647401717437

11132069 177 18260267434457526893

12932764 1 17346306116161824694

13024252 1 15285359514321149381

13214271 11 18412261753170521709

13897977 58 18335144227685299116

14144814 61 18334575715764826347

14325111 11 18410855434358371023

15219456 202 18271530805575898167

18186145 218 18271252620749636950

190213 19 17603588521283339687

20279233 1 18341618113579256558

20510252 161 18341614776690406673

20645477 56 18335702715521160149

20645477 70 17917151589794989366

20871998 184 18271250525238691639

22485316 2 18410571781859848914

23402539 116 18410284848665494631

23559900 14 18340765932412961066

3248919 1 17022913349569274098

42 15 18113333085989080626

449060 50 18410857676669072172

5104073 3 18409730625394425482

77779 3 18410857650925525110

9709674 26 18410580595275658854

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

235.22

8.61

1.34

0.62

6.98

0.01

0

-1.17

-0.55

-0.59

0.03

-0.03

0

0.3

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

482.953

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

136

Conformer

RMSD

7

2009.12.11

0.6

Diverse Conformer

ID List

6

2010.05.05

1

3

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.43

10 -0.14

11 0.71

12 0.28

13 0.15

14 0.15

15 0.15

16 0.15

17 0.15

18 0.15

19 0.15

2 -0.57

3 0.03

4 -0.15

5 -0.15

6 -0.18

7 -0.15

8 -0.15

9 -0.15

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

2

1 2 acceptor

6 3 4 5 7 8 9 rings

12

0

0

0

1

1

0

0

1

1