261491

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

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

2

2

2

2

3

3

3

4

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5

5

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9

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11

11

11

8

3

4

6

7

4

5

12

13

14

8

9

15

8

16

17

10

11

18

19

20

21

22

23

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25

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27

2

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

1

2

3

4

6

7

1

1

3

2

5

4

12

2

1

5

3

9

8

15

2

1

2

5

10

1

2

3

4

5

6

7

8

9

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11

12

13

14

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27

-2.3553

0.7069

-0.286

0.4691

-1.6732

0.0073

2.0094

-1.4592

-2.3022

3.0398

1.8435

-0.0665

-0.0664

1.2244

-2.3055

0.1366

0.3037

2.4205

-1.6911

-3.2941

-2.4101

2.7357

4.0126

3.1726

1.5753

2.7827

1.0727

1.667

-0.1094

-1.2269

-0.9801

-0.6682

1.2075

-0.2538

0.8434

-1.1336

0.7611

-0.107

-2.131

-0.5609

-1.7041

-0.9232

1.82

1.7783

-1.2561

-0.8481

-0.6898

-2.2232

1.7925

0.5962

0.6652

0.9103

-0.3548

-0.7845

0.0002

-0.4295

-0.3532

-1.6327

-0.157

-0.2786

0.2768

-0.1314

1.1448

-0.2344

1.7949

0.196

-2.4765

-1.9156

-1.0138

-1.176

0.6033

0.0946

2.0087

1.2804

1.1577

-0.0269

0.2409

-1.3175

2.0948

2.302

2.177

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0003FD7300000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

22.3343

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

15.223

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

10857977 72 18339363066796519931

12423570 1 11936704049843132511

13024252 1 15792276133943883278

13839132 238 18269000786465658149

14128692 85 16372141120197057899

15076042 46 18261944146703172266

15219456 202 18129114350290986014

15557651 10 17417820577235952070

16945 1 18268706276252531022

20645464 45 16987983020891209210

20653085 51 13470417724359706882

21040471 1 18130495358338498092

21922407 69 17458336434021317112

23235685 24 18271241616885558845

23236772 104 17822016457590933480

25610 171 18412257333306555737

2748010 2 18269849631038333783

29004967 10 14345794924747042588

369184 2 17240749679816965668

5084963 1 17703506709145370470

81228 2 16983755518662491862

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

220.51

3.57

1.44

1.33

0.86

0.33

0.26

0.53

0.94

-0.77

-0.14

0.38

-0.42

0.19

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

454.569

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

131.1

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2010.07.16

1

2

3

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

11

1 -0.57

12 0.1

13 0.1

14 0.1

2 -0.19

3 -0.19

4 -0.2

5 0.16

6 0.16

7 0.09

8 0.45

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1.6

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

3

1 1 acceptor

3 7 10 11 hydrophobe

6 2 3 4 5 6 8 rings

11

3

3

0

0

0

0

0

1

3