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If you want to Then click Administrator Require that any reaction center present in the query overlap with reaction centers in the target. This preference applies only to reaction searching. Reaction query must hit reaction center. Prohibit generic structures from hitting any other structures in a query. Generics hit only generics. 2. Set the Tetrahedral stereo center hits: Require full-word text matching. If you do not check this box, the query will hit any matching text fragment. Require that the stereochemistry of the target structure match that of the query structure. Text: match full word only Match stereochemistry and click How to set how the stereochemistry is matched. If you want a tetrahedral stereocenter in the query to match the target exactly. match same or opposite configuration at the center of the target. Then in Tetrahedral stereo center hits, click Same. in Tetrahedral stereo center hits, click Either. Setting Stereochemical Search Preferences The Stereochemical Search Preferences dialog box is activated from the Search Details tab of the Preferences dialog box. To set Stereochemical preferences: 1. Click the How button on the Search Details tab of the Preferences dialog box. The Stereochemical Search Preferences dialog box appears. match any target. match a relative relationship between centers in Tetrahedral stereo center hits, click Any. click Thick bonds represent relative stereochemistry. When Thick bonds represent relative stereochemistry box is cleared (default), thick bonds are interchangeable with hash/wedge bonds. When the box is checked, and Tetrahedral stereo 328•Searching <strong>CambridgeSoft</strong> Searching Procedures
center hits is set to Same, a query marked with thick bonds will only hit a target that has the same relative relationship between centers. 3. Set the Double bond hits: If you want the configuration of a double bond in the query to match the target structure exactly. match any configuration in the target. 4. Click OK. Entering Query Mode To clear the form and enter Query Mode: • From the Search menu, choose Enter Query. You are in Query mode. In Query mode: • The form background color changes. • QRY appears in the status bar. • Form boxes which do not permit data entry become editable for entry of queries. • Form boxes are displayed according to their visibility properties. For more information, see “Hiding Data Boxes” on page 265. Entering and Submitting a Query To enter the query: Then in Double bond hits, click Same. Double bond hits, click Any. 1. Position the cursor over the field you want to search and click to select it. 2. Enter the query in the data boxes. 3. From the Search menu, choose Find. TIP: Press the ESC key to leave Query Mode without searching. ChemFinder searches. The number of hits is shown in the Status Bar at the lower right corner of the window. NOTE: If a search gets no hits or an error occurs, an alert appears and you are returned to Query mode to enter a different query or modify the current one. The hit list is a subset of the complete database. You can browse it as you would any database using the Record commands in the Record menu or toolbar. For example, to view the hits in tabular form: • From the View menu, choose Data Table. Stopping a Search To stop a structure search in progress, press the Esc key. The query stops and you return to browse mode. NOTE: Only queries that involve structural data (structure, molecular formula, and molecular weight searches) can be stopped in this manner. SQL searches and searches that involved non-structural data cannot be aborted. Refining a Search You can refine a hit list of one or more records by entering a query that searches only the hit list, not the entire database. To refine a search: 1. On the Search menu, verify that Over Current List is selected. 2. From the Search menu, choose Enter Query. ChemFinder <strong>ChemOffice</strong> 2005/ChemFinder Searching • 329 Searching Procedures
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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 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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Administrator When sizing by partia
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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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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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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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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 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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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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Page 316 and 317: Administrator The following table s
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Page 322 and 323: Creating Fields Administrator 4. Fr
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Page 334 and 335: Administrator The plot appears in a
Page 336 and 337: Administrator Context menu options
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Page 340 and 341: Administrator 308•Visualizing Dat
Page 342 and 343: The general procedure for importing
Page 344 and 345: Administrator Using Log Files Durin
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Page 358 and 359: Administrator • Setting the searc
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Page 380 and 381: Administrator Creating a Script To
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Page 384 and 385: Administrator 352•Customizing Che
Page 386 and 387: Administrator Opening an Oracle Dat
Page 388 and 389: Administrator • Restore Previous
Page 390 and 391: Administrator 6. Set other options
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Page 394 and 395: To activate CombiChem/Excel: The Co
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Page 402 and 403: An analysis of the reaction steps a
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Page 408 and 409: 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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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 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 Clicking the Changes
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Administrator In some configuration
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Administrator 452• Changes and Au
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Administrator Advanced Text Searchi
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3. Click the Search In... checkbox
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Administrator The Collection Tree a
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Administrator Associating a list of
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Administrator To add a property lis
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Administrator The Field Properties
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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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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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Administrator The Security tab appe
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Administrator Desired Result Remove
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Administrator 596• Managing E-Not
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Administrator 604 • CambridgeSoft
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Administrator Accessing the Online
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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 14 13 H 2.197 -0.8229
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Administrator Connection tables by
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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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Parameter Table Use Parameter Table
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Administrator Geometry The geometry
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Administrator Atom lists may contai
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Administrator Atom-to-Atom mapping
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Administrator Changing (continued)
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Administrator Combi experiments 367
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Administrator Creating (continued)
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Administrator Dihedral type field 6
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Administrator Exporting (continued)
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Administrator Frame interval contro
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Administrator Importing (continued)
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Administrator Managing (continued)
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Administrator Mol_ID field 287 Mola
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Administrator Property query and ta
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Administrator Redo command 269, 299
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Administrator Search Details prefer
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Administrator Sextic bending consta
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Administrator Subforms (continued)
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Administrator User interface 9 User
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Administrator xxxviii• CambridgeS
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CAMBRIDGESOFT ChemOffice Desktop to
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CS ChemOffice Software Suites ChemO
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DESKTOP CS E-Notebook Electronic Jo
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DESKTOP CS ChemDraw Chemical Struct
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DESKTOP CS Chem3D Molecular Modelin
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DESKTOP CS ChemFinder Searching and
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DESKTOP CS ChemInfo Reference and C
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ENTERPRISE ChemOffice WebServer Ent
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KNOWLEDGE E-Notebook Enterprise Des
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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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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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