19065024

1

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14

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18

19

53

8

7

7

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6

6

6

6

6

6

6

6

1

1

1

1

1

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12

9

8

19

13

14

6

7

11

9

15

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9

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12

18

13

14

1

1

1

3

3

2

1

1

1

1

2

1

2

1

1

2

1

1

1

2

5

10

1

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19

-3.1021

-4.1598

4.7891

1.7944

-0.0815

-0.7609

-0.7721

-2.8214

-2.1308

-2.142

1.347

2.3256

3.6841

2.0303

-0.2228

-0.2564

-2.6656

1.6181

-4.451

2.3141

-0.3681

-0.5155

2.0008

-0.69

0.456

-1.7151

-0.4482

0.5769

-1.5941

-0.8177

-0.009

-0.2896

1.0993

1.2499

-2.6141

-2.4013

-1.6745

-1.1763

1.0796

-0.4521

0.6383

-1.5145

0.2623

0.6758

-0.3842

-0.2037

0.4426

-0.6172

0.504

0.0269

0.3647

-0.8226

1.1905

-0.7132

-1.1226

1.1202

-0.9079

Conformer

ID

11

2.1

PubChem

ncbi.nlm.nih.gov

2009.12.11

0122E8C000000001

Energy

MMFF94 NoEstat

7

1.6.0

Szybki

openeye.com

2012.01.18

30.5547

Feature

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

25.371

Fingerprint

Shape

2

2.1

PubChem

ncbi.nlm.nih.gov

2012.11.26

12162725 195 18408327700186654229

124424 183 16660641839086357344

14115302 16 18341328997734387551

15775835 57 18270685255464529105

16945 1 18130515227105297955

17357990 137 18263668219479720700

1741750 31 17916310437571648201

17802600 8 18410567396766908921

18186145 218 17386552691229800815

192875 21 18411974797562723589

20279233 1 16271933739296674510

20510252 161 17846499201681629979

20645476 183 18261662745005260043

20645477 56 18060143098234968273

21524375 3 18339931402992423409

23402539 116 18060125544961871399

23532345 12 18409165528131344196

23557571 272 17489594449934523152

23559900 14 17560240216067615754

23598291 2 18334582368943351262

6992083 37 18334297556566145804

74978 22 17895760728557478850

9981440 41 17397826160539426712

Shape

Multipoles

8

1.8.1

OEShape

openeye.com

2012.01.18

284.22

7.19

2.1

1.06

4

0.61

-0.25

1.39

1.04

-2.01

-0.21

0.36

0.47

-1.34

Shape

Self Overlap

7

2.1

PubChem

ncbi.nlm.nih.gov

2012.01.18

575.375

Shape

Volume

7

1.8.1

OEShape

openeye.com

2012.01.18

167.5

Conformer

RMSD

7

2009.12.11

0.4

Diverse Conformer

ID List

6

2012.02.08

1

5

3

2

6

4

Charge

MMFF94 Partial

2

1.9.0

OEChem

openeye.com

2012.11.26

19

1 -0.08

10 -0.15

11 -0.18

12 0.13

13 0.49

14 0.49

15 0.15

16 0.15

17 0.15

18 0.15

19 0.45

2 -0.53

3 -0.56

4 -0.56

5 0.03

6 -0.15

7 -0.15

8 0.08

9 0.08

Count

Effective Rotor

7

1.7.6

OEChem

ncbi.nlm.nih.gov

2012.01.18

1

Features

Pharmacophore

2

ImplicitMillsDean merged

1.8.3

OEShape

openeye.com

2012.11.26

5

1 1 hydrophobe

1 2 donor

1 3 acceptor

1 4 acceptor

6 5 6 7 8 9 10 rings

14

0

0

0

0

0

0

0

1

3