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Administrator Dihedral type field 663 Dimension, definition 302 Dipole moment 182 Dipole moment, example 186 Dipole moment, MM2 209 Dipole moment, MOPAC Server 209 Dipole/charge contribution 136 Dipole/dipole contribution 136 Dipole/dipole energy, MM2 209 Disabling security 275 Display control panel 83, 84 Display Every Iteration control GAMESS 202 Gaussian 196 MM2 149, 195, 199 Display preferences 341 Display types 83 Displaying atom labels 89 coordinates tables 104 dot surfaces 86 hydrogens and lone pairs 23 labels atom by atom 89 models 21 molecular surfaces 92 MS Word toolbars 429 solid spheres 85 Distance-defining atom 80 Distributing objects 270 dLength field 659 Docking models 42 Domains 335 Dot density 86 Dot surfaces 86 Dots surface type 94 Double bond tool, tutorial example 30 Double bonds field 654 Double either bond type 678 Drag and drop 313 Drawing and analyzing reactions 412 Drawing structures or reactions 412 Dummy atoms 54 Duplicating collections within a container collection 400 records 295 sections between collections 442 sections within a collection 442 Dynamics settings 155 E Edit menu 11 Editing enumerated values lists 518 atom labels 55 Cartesian coordinates 24 data 295 data boxes 231 display type 83, 84 enumerated values lists 532 export templates for a section type 503 fields 295 file format atom types 619 form layout 270 forms 267 forms, overview 251 header and footer information 579 inside MS Word (importing and exporting documents) 429 internal coordinates 24 labels 258 measurements 103 models 51 movies 112 parameters 672 redo 269 selections 70 structures 297 structures or images 436 structures with ChemDraw 297 tabs 260 undo 269 Z-matrix 79 EF keyword 172 Eigenvector following 172 Eigenvectors 167 xii• <strong>CambridgeSoft</strong>
Electron field 658 Electronegativity adjustments 659 Electronic energy (298 K), MOPAC 210 Electrostatic and van der Waals cutoff parameters 661 and van der Waals cutoff terms 673 cutoff distance 661 cutoff term 673 cutoffs 136 energy 136 potential 183 potential, derived charges 182 potential, overview 183 Element editor 346 Element ranges in queries 319 Element symbols see Atom labels Elements color 86, 346 physical data 346 selecting 346 Elements table 650, 652 Enabling visual display of changes from collection creation onward 575 Enabling visual display of changes with a transition 575 Enantiomers, creating using reflection 67 Encapsulated postscript file 116 Ending a session 480, 595 Energy components, MOPAC 167 Energy correction table 649, 660 Energy minimization 130 Enhanced metafile format 115 E-Notebook 383 getting started 386 introducing 383 refreshing 480 User's Guide 389 E-Notebook Guide 385 ENPART keyword 167 Enter label dialog box 259 Enter Query command 329 Enter Script command dialog box 347 Entering and submitting a query 329 data 300 data into a database 294 queries 225, 325, 329 reaction queries 331 structural queries 330 structures 294 Environment Variables 699 Environment Variables, CAL 699 EPS field 662 EPS file format 116 Eraser tool 54 Error messages 208 Error messages, ChemProp 208 Escape characters 470 ESR spectra simulation 184 Estimating parameters 651 Even-electron systems 170 Exact mass, ChemProp Std 206 Exact phrase matching 469 Exact searching see also Normal searching, Similarity searching 320 Exact text match queries 317 Examining angles, tutorial example 30 bond length and bond order, tutorial example 29 conformations 35 dihedral angles, tutorial example 30 Excel communicating with, using CAL 347 communicating with, using DDE 349 data limit 367 security setting when importing 274 Excited state, RHF 170, 171 Excited state, UHF 171 Expanding the drawing window 413 Exporting ASCII files 315 collections 403 collections or sections to MS Word 407 current hit list 336 Chem3D <strong>ChemOffice</strong> 2005- Index • xiii
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ChemOffice.Com ® ChemOffice ® Che
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License Information ChemOffice, Che
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· Licensed users of ChemOffice Ent
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computer, except as provided below.
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Q: IS IT OK TO COPY MY COLLEAGUE’
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A Guide to CambridgeSoft Manuals An
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Chapter 31: Changes and Audit Trail
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Administrator Tutorial 7: Docking M
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Administrator Connection Table . .
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Administrator Specifying Properties
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Administrator Undoing Changes . . .
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Administrator Chapter 28: Introduci
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Administrator Atom Properties . . .
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Administrator Deleting a Field Type
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Administrator Example 2. . . . . .
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Administrator Reaction Center . . .
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Administrator In addition to browsi
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Administrator Microsoft®Windows®
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Administrator Truncated-Newton-Raph
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Administrator the activation each t
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Administrator The following table d
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Administrator • Stereo Pairs—A
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Administrator • Bond Angles—Dis
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Administrator The Building Toolbar
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Administrator The Calculation Toolb
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Administrator 1. Right-click in the
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Administrator • In the Model Sett
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Administrator modes and color setti
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Administrator 26 •Chem3D Basics C
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Administrator 2. Click the ChemDraw
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3. Move the pointer over the C-C bo
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Administrator Add serial numbers an
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Administrator 5. Press the Enter ke
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. Administrator b. From the Structu
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Administrator In the Measurements t
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A molecule of Epinephrine appears.
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Administrator Tutorial 7: Docking M
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Administrator To save the iteration
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The allyl radical, CH 2 =CHCH 2·,
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Administrator Determine the raw spi
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Administrator atoms are relatively
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Administrator The following table d
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Administrator When Correct Atom Typ
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Administrator To use the same text
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Administrator Example 2. Building a
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Administrator copied into blank tab
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Administrator 3. Type the atom type
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Administrator Clean Up Structure or
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Setting Serial Numbers this step, y
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Administrator Refining a Model Afte
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Administrator Selecting Multiple At
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Administrator New in Chem3D version
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Administrator Dragging moves atoms
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Administrator 3. Hold down the Shif
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To position a plane in your model p
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Administrator • Second Positioned
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Administrator For example, consider
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To change the structural display ty
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Administrator When sizing by partia
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Administrator Depth Fading3D enhanc
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• Select Parallel to rotate the r
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Administrator • From the Computat
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Surface Type Description Surface Ty
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Administrator 2. Adjust the slider
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Administrator Density surface is ca
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Administrator 100•Displaying Mode
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Administrator If you want to displa
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Administrator Example: To examine t
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Administrator Chem3D provides two o
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Administrator change a property. By
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Administrator To add to a group: 1.
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To stop spinning: • On the Movie
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Administrator If you want to … Th
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Administrator EPS The PostScript fi
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Molecular Design Limited MolFile (.
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Administrator 7. Leave the last lin
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Administrator 124•Printing and Ex
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Administrator • Semiempirical Ext
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Method Type Advantages Disadvantage
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Administrator • A single point ca
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Administrator • Molecular mechani
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Administrator constant), while θ 0
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Administrator The van der Waals int
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Administrator 6. The modified value
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the same wave function and a consta
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Administrator A variety of other ba
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Administrator Molecular wave functi
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Administrator activation barriers.
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3. From the Calculations menu, poin
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Administrator Intermediate status m
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Administrator staggered form. The m
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Administrator During dragging, the
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If you want to … Then Click … A
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Compute Properties The Compute Prop
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Administrator C(2)-C(3)-C(4) bond a
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Administrator The procedures assume
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Administrator improvements in each
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Administrator • Overall errors in
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Administrator The following table c
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Administrator TRIPLET QUARTET QUINT
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Administrator Chemical symbol ++ ba
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Administrator 4. Click Run. A new m
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Administrator Minimizing Energy Min
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Administrator criteria, to optimize
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Administrator 6. Hold down the S ke
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Administrator Dipole Moment The dip
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Administrator Molecular Surfaces Mo
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The following table contains the ke
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Administrator 3. Click in the model
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Keyword Description 7. On the Prope
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Administrator Hyperfine Coupling Co
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Administrator 194•MOPAC Computati
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Administrator If you want to … re
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Administrator In the Results In tex
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Administrator Repeating a Gaussian
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Administrator To specify the calcul
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Property Description Property Descr
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Property Description Error Message
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Administrator Property Electronic E
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Administrator • Server—limits t
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Administrator To perform property c
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The Step 4 of 4 dialog box appears.
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Administrator • From the ChemOffi
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Administrator 220•Introduction Ca
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. The components of the ChemFinder
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Administrator Screen Element Table
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Administrator • From the View men
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Administrator A form displays data
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. In this tutorial, you learn to cr
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A selected data box is designated b
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Administrator The database opens, a
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9. Click the Form tab. There should
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to see some of the information avai
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• From the Record menu, choose Fi
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Administrator The Table view appear
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+ The ISICCR database opens in Chem
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Administrator To search over a list
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When you release the mouse button,
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Administrator 250•ChemFinder Tuto
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The Open dialog box appears. To cho
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A data source tree appears, contain
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ChemFinder saves the form with a .c
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The framed data box is labeled. NOT
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Administrator To save a metafile fr
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Administrator • Rich Text—displ
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Administrator Adding a Data Box Men
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Administrator Customizing Numbers U
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Administrator When the selection to
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To line up objects on a form: Admin
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Administrator to those usernames. M
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Administrator • Take the appropri
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To disable security and reset defau
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Administrator • In the new dialog
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To search: Administrator 8. Take th
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Administrator 282•Relational Data
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Administrator The following table s
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1. Click one of the column headers
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Administrator Creating Tables There
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Creating Fields Administrator 4. Fr
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The name of the new field appears i
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Administrator ChemFinder creates a
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Administrator atoms contained in th
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Administrator • If you are editin
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Administrator The record is permane
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Administrator The plot appears in a
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Administrator Context menu options
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Administrator In the bottom diagram
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Administrator 308•Visualizing Dat
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The general procedure for importing
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Administrator Using Log Files Durin
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Administrator d. The input file has
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Administrator Export to SDFile When
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Administrator benz OR *bromo* Benze
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Search Type Administrator Normal Se
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Administrator The hit list will inc
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Administrator as part of the data a
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Administrator • Setting the searc
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If you want to Then click Administr
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Administrator ChemFinder searches o
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Administrator • With Stereo Cente
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Administrator Managing Queries Chem
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To reset searches to the full datab
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Administrator To create the hitlist
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Administrator Using ChemDraw's Atom
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Administrator With reaction centers
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To set the options for what ChemFin
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Administrator To return all the too
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Administrator Creating a Script To
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Administrator rather difficult, but
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Administrator 352•Customizing Che
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Administrator Opening an Oracle Dat
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Administrator • Restore Previous
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Administrator 6. Set other options
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Administrator 360•ChemFinder/Orac
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To activate CombiChem/Excel: The Co
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Administrator Adding a Reaction Tem
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Administrator Reactant List Format
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Administrator • You can configure
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An analysis of the reaction steps a
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Administrator ChemFinder/Office tit
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Administrator For more information
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Administrator The Open Chemical Str
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Administrator 3. From the Molecules
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Administrator To use the Search Opt
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Changing the Chem- Finder/Office Pr
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Administrator • Enhanced table of
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Administrator In addition, this gui
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Administrator 388• Introducing E-
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Administrator You can organize coll
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Creating a Page or Experiment Admin
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Administrator Working with the User
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Administrator Showing and Hiding Co
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Administrator • Right-click any b
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Administrator If your system config
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Administrator Your system configura
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Administrator Working with Template
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Administrator Desired Result Change
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Administrator To export to MS Word:
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Administrator 410• E-Notebook Use
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Administrator NO 2 NO 2 Me Me HC(OE
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Administrator • Top of Arrow as R
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Administrator • Equivalents - the
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The example below shows the Prepara
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Administrator Ethanol was selected,
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Administrator Type in the AutoText
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Adding Properties to Property Lists
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Type of Measurement Permitted Units
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3. Enter the URL and click OK. Work
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Administrator A new Ancillary Data
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Administrator Replacing a Spectrum
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The row is removed from the Table.
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Administrator you enter an invalid
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Administrator Type of Measurement m
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Administrator 4. The spreadsheet ap
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5. Click the section menu icon. The
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Administrator Printing Sections You
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Administrator Clicking the Changes
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. Administrator The version of the
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Administrator In some configuration
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Administrator 452• Changes and Au
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Administrator 2. If no form appears
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Administrator Query Text Field The
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Administrator Isotopes Isotopic lab
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Finds: Cl Does not find: Finds: O D
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Administrator either side) is part
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Administrator • Browse to the roo
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Administrator 2. Select Remove Prop
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Administrator Advanced Text Searchi
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For example, the following searches
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Administrator Searching For ... Ret
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3. Click the Search In... checkbox
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Administrator The Collection Tree a
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2. Select Session Manager.... The S
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Administrator A new section type ap
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Administrator See the following top
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Administrator 3. If necessary, clic
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compute the checksum for the upload
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Administrator 4. A new Section List
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Administrator Managing the Audit Se
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Administrator The field appears in
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A menu appears. 2. Select Box Prope
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Showing the Name of a Box To show t
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Administrator contained box accordi
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Administrator In the form we are sh
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Administrator For example, if there
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Administrator 506• Managing Secti
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Administrator Several fields types
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Administrator • Default Font - yo
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The Section Type Configuration dial
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Administrator Example 1 In this exa
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Administrator See the following top
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Administrator Associating a list of
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Administrator • Username - An opt
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Administrator To add a property lis
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Administrator from the Property dro
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Administrator The Field Properties
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Administrator Another feature of ta
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Administrator 3. Right-click the Ta
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Administrator • SupplierID - the
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Administrator reactants and product
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Managing Search Fields Administrato
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Administrator • Certain types of
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4. Enter a name for the field and s
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Administrator To access the Add-In
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Administrator In the query table fi
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Creating a New Collection Type The
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Administrator A menu appears with t
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Administrator 2. To expand the coll
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Administrator Adding a Collection L
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Administrator A menu appears. 4. Se
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Administrator the Rename command in
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Administrator contained collection
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Administrator Creating a Search Typ
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Administrator Chemical Structure Se
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Administrator To add states to a co
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• Removing a Transition Listener
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Administrator • Unlocked Contents
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Administrator If the user wants to
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A new Transition Listener appears,
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Administrator To view the export te
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Administrator To edit this data, 1.
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Administrator Setting the Region fo
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Administrator 584• User Administr
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Administrator 2. If Inherits Securi
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To change the Transition Security P
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Administrator The Security tab appe
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Administrator To disable inherited
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Administrator Desired Result Remove
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Administrator 596• Managing E-Not
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Administrator Section Listeners E-N
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Administrator • Add Reactant tabl
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Administrator have an OK button onl
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Administrator 604 • CambridgeSoft
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Administrator Accessing the Online
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Administrator To find a structure t
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Administrator The CS ChemOffice SDK
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Administrator Troubleshooting This
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Administrator Defining Substructure
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Administrator If an atom can be ass
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Administrator Example 3 In Example
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Administrator 14 13 H 2.197 -0.8229
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Administrator Connection tables by
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Administrator FORTRAN Formats The F
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5 6 1.11606 3 109.41 5 109.41 -1 21
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Administrator 41 4 1 0 0 0 0 0 0 0
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Administrator 32 3 12 1 0 0 0 33 3
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Administrator The field value for C
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Administrator Line 4e: C 1.53597 1
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Administrator COMPND ATOM HETATM CO
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Parameter Table Use Parameter Table
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Administrator KS The KS, or bond st
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Administrator one attached hydrogen
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Administrator The V1 torsional cons
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Administrator VDW Interactions The
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Page 728 and 729: Administrator GET retrieves a value
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Page 778 and 779: CAMBRIDGESOFT ChemOffice Desktop to
Page 780 and 781: CS ChemOffice Software Suites ChemO
Page 782 and 783: DESKTOP CS E-Notebook Electronic Jo
Page 784 and 785: DESKTOP CS ChemDraw Chemical Struct
Page 786 and 787: DESKTOP CS Chem3D Molecular Modelin
Page 788 and 789: DESKTOP CS ChemFinder Searching and
Page 790 and 791: DESKTOP CS ChemInfo Reference and C
Page 792 and 793: ENTERPRISE ChemOffice WebServer Ent
Page 794 and 795: ENTERPRISE Oracle Cartridge Enterpr
Page 796 and 797: KNOWLEDGE E-Notebook Enterprise Des
Page 798 and 799: KNOWLEDGE Document Manager Desktop
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KNOWLEDGE 21CFR11 Compliance Electr
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RESEARCH & Registration System Chem
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RESEARCH & Inventory Manager Chemic
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RESEARCH & CombiChem Enterprise Des
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RESEARCH & BioAssay HTS Biological
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RESEARCH & BioSAR Browser Biologica
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CHEMICAL ChemACX Database Available
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CHEMICAL The Merck Index Chemistry
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CHEMICAL Chemical Databases Referen
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CONSULTING & Consulting & Services
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CS Software Problem Report For fast
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