10545

1

2

3

4

5

6

7

8

9

10

11

12

13

14

15

16

17

18

19

20

21

22

23

24

25

26

27

28

8

8

6

6

6

6

6

6

6

6

6

6

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

3

3

4

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4

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5

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11

11

11

12

12

12

2

3

5

4

7

8

6

13

14

6

9

10

15

16

11

12

17

9

18

19

20

21

22

23

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25

26

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28

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

1

1

1

1

1

1

1

1

1

1

1

3

1

4

7

8

3

1

5

2

6

9

10

3

1

2

5

10

1

2

3

4

5

6

7

8

9

10

11

12

13

14

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16

17

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28

0.1225

-1.3622

0.6888

0.0876

-1.8101

-1.4403

2.2021

0.2667

-1.0614

-3.3158

2.8642

2.758

0.3181

0.4643

-1.7815

-1.9134

2.452

0.9375

-1.5438

-3.8304

-3.5692

-3.7215

2.6531

3.9538

2.582

2.6178

3.8366

2.3059

-1.0148

-1.0664

0.0646

1.3718

-0.0224

1.3187

0.0255

-0.1374

-0.1835

-0.1666

1.145

-1.3344

1.4839

2.2613

2.1686

1.4042

0.1577

-0.2326

-0.3134

-0.1009

-1.1477

0.6061

1.0963

1.0809

2.1365

-1.5382

-1.3729

-2.1538

-0.9594

-0.7884

-0.1823

-0.7319

0.1052

-0.5558

-0.3501

1.2506

1.4035

0.2845

0.4524

0.0717

-1.7985

-0.2165

0.0479

-1.5419

-1.4113

2.0931

2.3628

-0.681

0.7031

0.9462

1.5243

0.3444

0.0881

1.1378

-0.1203

-0.4963

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0000293100000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

46.2568

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

10219947 1 18412549816521556111

11769659 78 18201712981406904055

12423570 1 14963325378184349765

12716758 59 17822853069880465529

12932764 1 18413672409277233108

13024252 1 16732986413911491584

14993402 34 18342460382514739085

15219456 202 18337666430260917932

15310529 11 18410571781996778122

15775835 57 18272373122109565220

16945 1 18187370968723905557

20653085 51 18338240345044397344

23235685 24 16917071066013084656

23552423 10 17604153618915574834

2748010 2 18261669264380110620

29004967 10 18187653534738237064

369184 2 18413668006735320600

5084963 1 18113905901086806788

528886 8 18339073890779852135

68250623 7 17827071801670530891

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

235.22

4.1

1.34

1.11

0.33

0.3

0.18

-0.36

0.27

0.34

-0.16

-0.08

-0.18

0.28

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

491.027

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

135.7

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

2

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

8

1 -0.28

18 0.15

19 0.15

2 -0.28

3 0.42

5 0.42

8 -0.29

9 -0.29

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.8

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

2

3 7 11 12 hydrophobe

8 1 2 3 4 5 6 8 9 rings

12

2

0

2

0

0

0

0

1

1