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Administrator Property query and table query fields 455, 456 Pro-R 80 Pro-S 80 Protein Data Bank File FORTRAN format 638 Protein Data Bank file 637 Protein Data Bank file format 122 Protein Data Bank Files 637 Proteins, highlighting binding sites 72 Providing required annotation 447 Providing unprompted, optional annotation 448 Publishing formats 115 Q Q (heteroatom), special atom type 681 QRY indicator 223, 225 Quality field 651 Quantum mechanical methods applications summary 127 Quantum mechanics, theory in Brief 139 Quartic stretching term 673 Queries anchored substring 317 atom lists 338, 681 atom not-lists 682 atom properties 677 atom properties in 681 atom types 338, 677 bond properties 684 bond types 338, 677 Booleans 317 charges 678 context menu 334 dates 319 entering 225, 325, 329 exact structure 322 exact text match 317 finding current structure 330 formulas in 318 free sites 683 full structure 322 hydrogens in 678 ID 319 Queries (continued) identity 321 implicit AND between fields 317, 325 implicit hydrogens 683 inequalities 319 intermediates 325 isotopes 679 multiple fields 325 multiple fragments 321 multiple substructures 340 no highlighting 330 normalization 681 numbers in 318 overlapping fragments 327 overview 317 precision 318 products 324 progress display 330 radicals 678 ranges 318, 319 reactants 324 reactions 322 red highlighting 330 refining 329 similarity 321 similarity rules 689 special atom types in 681 special bond types 684 SQL 317, 325 stereochemistry 322, 679 stopping 329 structural similarity 321 structures 320 subforms 280 submitting 329 substituents 678, 682 text 317 unsaturation 683 using current structure 330 wildcards 317 Query operators - 319 ( 319 xxvi• <strong>CambridgeSoft</strong>
Query operators (continued) < 319 = 317, 319 > 319 \ 325 Query properties conflicting 677 overview 677 Query text field 454, 456 Questel F1D files 309 Questel F1Q files 309 Queuing minimizations 150 Quick Reference Card, description 3 QuickTime file format 117 R R* field 662 R, special atom type 681 Radicals, in queries 678 Ranges, in queries 318 RDFiles 275, 311, 314 Reactant lists 365 Reactant sheets 367 Reactants, in queries 324 Reactants, searching for 322 Reaction center 463 drawing 412 drawing and analyzing 412 searching 463 Reaction Centers 684 bond type 689 bond types 684 Reaction centers 323 bond types 687 display preferences 341 overview 323 Reaction queries 322 atom-atom mapping 324 creating 331 hitting reaction centers 323, 328 intermediates 325 products 324 Reaction queries 322 (continued) reactants 324 Reaction queries, tutorial 243 Reaction searches 322 Reaction template adding to a worksheet 364 basics 361 processing 364 Reaction worksheet, adding a template 364 Reactions multiple-step 322 Reactions, MS Word, MS Excel, and other sections 411 Read File command 259 READ indicator 223, 225 Read Structure command 313 Reading a Structure 312 Read-only access 283 Real fields 290 Rearranging boxes in a form 495 RECALC keyword 167, 179 Recent file list size, setting 344 Reconfiguring an existing form 494 Record number dialog box 285 Record order 656, 658, 659, 665, 666 Record tool 285 Record toolbar browsing with 285 description 223 illustration 283 Recording minimization 149 molecular dynamics 157 Records adding 225, 294 current 222, 225 deleting 299 duplicating 295 moving between 285 Rectification 23 Rectification, when deselecting 70 Rectifying atoms 68 Red-blue anaglyphs 87 Chem3D <strong>ChemOffice</strong> 2005- Index •xxvii
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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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Administrator When sizing by partia
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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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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 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 Molecular Surfaces Mo
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Keyword Description 7. On the Prope
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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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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 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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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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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 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 • 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 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 6. Set other options
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Administrator 360•ChemFinder/Orac
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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 • 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 Query Text Field The
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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 3. If necessary, clic
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compute the checksum for the upload
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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 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 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 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 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 The field value for C
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Administrator Line 4e: C 1.53597 1
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Administrator CONECT 4 2 9 10 11 CO
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Administrator COMPND ATOM HETATM CO
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Administrator 12. Line 30, “@BOND
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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 bond length between t
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Administrator The V1 torsional cons
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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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Administrator Adding Parameters to
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Administrator Bond Type Wavy specif
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Administrator HO HO HO N H H N N H
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Page 774 and 775: Administrator User interface 9 User
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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
Page 802 and 803: RESEARCH & Registration System Chem
Page 804 and 805: RESEARCH & Inventory Manager Chemic
Page 806 and 807: RESEARCH & CombiChem Enterprise Des
Page 808 and 809: RESEARCH & BioAssay HTS Biological
Page 810 and 811: RESEARCH & BioSAR Browser Biologica
Page 812 and 813: 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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