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Administrator Frame interval control 155 Frame tool 257 Framed box tool 257 Framed boxes 257 Framed boxes, creating 257 Framed boxes, description 223 Frames 257 Frames, creating 257 Framing pictures 342 Free Energy, ChemProp Pro 207 Free sites, in queries 683 Freehand rotation 75 Fujitsu, Ltd. 675 Full structure searching, see also Substructure searching, Similarity searching see also 322 G GAMESS Installing 201 installing 201 minimize energy command 201 overview 201 property server 210 server 210 specifying methods 201 Gaussian 03 195 about 5 checkpoint file format 118 compute properties command 198 copy measurements to messages control 196 create input file command 198 cube file format 118 display every iteration control 196 file formats 118 general tab 197 input file format 199 job type tab 195 minimize energy command 195 molecular surface types available 93 overview 195 properties tab 198 Gaussian (continued) specifying basis sets 196 specifying keywords 197 specifying methods 196 specifying path to store results 198 specifying population analyses 197 specifying solvation models 197 specifying spin multiplicities 197 specifying wave functions 196 theory tab 196 tutorial example 45 Unix, visualizing surfaces 99 General CAL commands 695 commands Commands general 695 properties 458, 677 tab, GAMESS 203 tab, Gaussian 197 General preferences 343 General tab 177, 197 Generics, hitting in queries 328 Geometry field 654 Geometry optimization 130 Geometry optimization, definition 126 Getting started in E-Notebook 386 Gibbs free energy, ChemProp Pro 207 GIF file format 117 Global minimum 129 Go To Record command 285 Gradient norm 181 Grid 256 density 95 editing 95 setting spacing 254 settings dialog 95 spacing 342 tool 256 Ground state 170 Ground state, RHF 171 Ground state, UHF 170, 171 xvi• CambridgeSoft
Groups defining 71 mapping colors onto surfaces 97 table 71 Guessing parameters 149, 651 GUI see User interface H Hamiltonians 139 Hamiltonians, approximate in MOPAC 163 Hardware stereo graphic enhancement 90 Headers, delimited text files 315 Heat of formation, ChemProp Pro 207 Heat of formation, definition 181 Heat of formation, DHF 181 Heating/cooling rate control 155 Help, CAL 347 Help, Windows 3 Henry’s law constant, ChemProp Pro 207 Hiding annotations 342 atoms or groups 72 box names 497 boxes 500 collection tree 396 data boxes 265 fields and boxes when configuring a form 500 fields in a form 501 hydrogens, tutorial example 30 max button 496 serial numbers 66 Highest Occupied Molecular Orbital, MOPAC 210 Highest Occupied Molecular Orbital, overview 98 Highest Occupied Molecular Orbital, viewing 45 Highlighting, in substructure searches 243 Hit any charge on carbon 327 Hit any charge on heteroatom 327 Hit List results 375 Hit lists Boolean operations 337 current 225 intersecting 337 joining 337 Hit lists (continued) merging 337 replacing 337 restoring 337 saving 336 saving as text files 336 HOMO see Highest Occupied Molecular Orbital Hooke's law equation 660 Hotkeys select tool 34 Hückel method see Extended Hückel method Hückel see Extended Hückel method Hydrogens in queries 678 Hydrogens, added to structures 298 Hydrophobicity, mapping onto surfaces 97 Hydrophobicity, scale 96 Hyperfine coupling constants 184 Hyperfine coupling constants, example 191 Hyperpolarizability 184 I ID queries 319 Ideal gas thermal capacity, ChemProp Pro 207 Identity searching, see Exact searching Implicit hydrogens 683 in queries 683 on metals 343 Implicit hydrogens, added to structures 298 Import file command 10 Importing and exporting collections 403 Cartesian coordinates files 173 collections 403 data 309 from a specified location 312 hit lists 337 ISIS/Draw structures 53 log files 312 MS Excel documents 439 MS-Word documents 428 RDFiles 311 SDFiles 311 Chem3D ChemOffice 2005- Index • xvii
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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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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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Administrator When sizing by partia
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Administrator Depth Fading3D enhanc
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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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Molecular Design Limited MolFile (.
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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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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 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 Molecular Surfaces Mo
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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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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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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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Administrator • In the new dialog
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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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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 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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Administrator ChemFinder searches o
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Administrator • With Stereo Cente
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Administrator Managing Queries Chem
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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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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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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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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 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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Administrator 546• Managing Field
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Creating a New Collection Type The
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Administrator 5. Click the Add>> bu
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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 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 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 VDW Interactions The
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Key Drag Shift+Drag Administrator Q
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Administrator 670• Keyboard Modif
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Page 736 and 737: Administrator open a large table an
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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
Page 800 and 801: KNOWLEDGE 21CFR11 Compliance Electr
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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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