ChemOffice.Com - CambridgeSoft

More documents

Recommendations

Info

Chapter 31: Changes and Audit Trail . . 445 Chapter 32: Searching . . . . . . . . . . . . . . 453 Appendix J: MOPAC . . . . . . . . . . . . . . . 675 Appendix K: Structural Query Features 677 Administrator Chapter 33: Viewing User Information 479 Using the Session Manager . . . . . . . . . . 479 Refreshing E-Notebook . . . . . . . . . . . . . 480 Chapter 34: Managing Section Types and Forms . . . . . . . . . . . . . . . . . . . . . . . 481 Appendix L: Formula Input Rules . . . . 687 Appendix M: Similarity Rules . . . . . . . . 689 Appendix N: CAL Commands. . . . . . . . 691 Appendix O: CS Oracle Cartridge . . . . 703 Chapter 35: Managing Fields . . . . . . . . 507 Chapter 36: Managing Collection Types547 Chapter 37: User Administration . . . . . 581 Chapter 38: Managing E-Notebook Security . . . . . . . . . . . . . . . . . . . . . . . . . 585 Chapter 39: Summary of the Standard Add-Ins . . . . . . . . . . . . . . . . . . . . . . . . . 597 Using the Batch Import Facility . . . . . . 600 Section V: Appendices Appendix A: Accessing the CambridgeSoft Web Site . . . . . . . . . . . . . . . . . . . . . . . . . 605 Appendix B: Technical Support . . . . . . 611 Appendix C: Substructures . . . . . . . . . . 613 Appendix D: Atom Types . . . . . . . . . . . 615 Appendix E: 2D to 3D Conversion . . . . 617 Appendix F: File Formats . . . . . . . . . . . 619 Appendix G: Parameter Tables . . . . . . . 649 Appendix H: Keyboard Modifiers . . . . . 667 Appendix I: MM2. . . . . . . . . . . . . . . . . . 671 CambridgeSoft
Contents Introduction About Chem3D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 ChemSAR/Excel . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 About ChemFinder. . . . . . . . . . . . . . . . . . . . . . . . . . . 1 ChemFinder/Office . . . . . . . . . . . . . . . . . . . . . . . . 1 About CombiChem/Excel . . . . . . . . . . . . . . . . . . . . 2 About E-Notebook. . . . . . . . . . . . . . . . . . . . . . . . . . . 2 About This User’s Guide . . . . . . . . . . . . . . . . . . . . . . 2 Conventions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 Additional Information . . . . . . . . . . . . . . . . . . . . . . . 3 Quick Reference Card. . . . . . . . . . . . . . . . . . . . . . . 3 Help System . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 CambridgeSoft Web Pages. . . . . . . . . . . . . . . . . . . 3 Installation and System Requirements . . . . . . . . . . 3 Microsoft®Windows® Requirements. . . . . . . . . 4 Site License Network Installation Instructions . 4 Chem3D Introduction About CS MOPAC . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 About Gaussian . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 About CS Mechanics . . . . . . . . . . . . . . . . . . . . . . . . . 5 What’s New in Chem3D 9.0? . . . . . . . . . . . . . . . . . . 6 What’s New in Chem3D 9.0.1?. . . . . . . . . . . . . . . 6 For Users of Previous Versions of Chem3D . . . 7 CambridgeSoft Web Pages. . . . . . . . . . . . . . . . . . . 7 Installation and System Requirements . . . . . . . . . . 7 Microsoft®Windows® Requirements. . . . . . . . . 7 Site License Network Installation Instructions . 8 Chapter 1: Chem3D Basics The Graphical User Interface . . . . . . . . . . . . . . . . . . 9 Model Window. . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 Rotation Bars . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 Menus and Toolbars . . . . . . . . . . . . . . . . . . . . . . . 10 The File Menu . . . . . . . . . . . . . . . . . . . . . . . . . . 10 The Edit Menu . . . . . . . . . . . . . . . . . . . . . . . . . . 11 The View Menu/Model Display Toolbar . . . 11 The Structure Menu . . . . . . . . . . . . . . . . . . . . . 13 The Standard Toolbar . . . . . . . . . . . . . . . . . . . . 15 The Building Toolbar . . . . . . . . . . . . . . . . . . . . 16 The Model Display Toolbar . . . . . . . . . . . . . . . 16 The Surfaces Toolbar . . . . . . . . . . . . . . . . . . . . . 17 The Movie Toolbar . . . . . . . . . . . . . . . . . . . . . . 17 The Calculation Toolbar . . . . . . . . . . . . . . . . . . 18 The ChemDraw Panel . . . . . . . . . . . . . . . . . . . . . . 18 The Model Information Panel . . . . . . . . . . . . . . . 19 The Output and Comments Windows. . . . . . . . 19 Model Building Basics . . . . . . . . . . . . . . . . . . . . . . . . 20 Internal and External Tables . . . . . . . . . . . . . . . . 20 The Model Setting Dialog Box . . . . . . . . . . . . . . 21 Model Display . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21 Model Data Labels . . . . . . . . . . . . . . . . . . . . . . . 22 Atom Types . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 Rectification . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 23 Bond Lengths and Bond Angles . . . . . . . . . . . 23 The Model Explorer. . . . . . . . . . . . . . . . . . . . . . . . 23 Model Coordinates . . . . . . . . . . . . . . . . . . . . . . . . . 24 Z-matrix . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 24 Cartesian Coordinates . . . . . . . . . . . . . . . . . . . . 24 The Measurements Table . . . . . . . . . . . . . . . . . 25 Chapter 2: Chem3D Tutorials Tutorial 1: Working with ChemDraw. . . . . . . . . . . 27 Tutorial 2: Building Models with the Bond Tools. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28 Tutorial 3: Building Models with the Text Building Tool . . . . . . . . . . . . . . . . . . . . . . . . . . 32 Replacing Atoms . . . . . . . . . . . . . . . . . . . . . . . . . . . 33 Using Labels to Create Models . . . . . . . . . . . . . . 33 Using Substructures . . . . . . . . . . . . . . . . . . . . . . . . 34 Tutorial 4: Examining Conformations. . . . . . . . . . 35 Tutorial 5: Mapping Conformations with the Dihedral Driver . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38 Rotating two dihedrals . . . . . . . . . . . . . . . . . . . . 39 Customizing the Graph . . . . . . . . . . . . . . . . . . . 39 Tutorial 6: Overlaying Models . . . . . . . . . . . . . . . . 39 ChemOffice 2005
Page 1: ChemOffice.Com ® ChemOffice ® Che
Page 4 and 5: License Information ChemOffice, Che
Page 6 and 7: · Licensed users of ChemOffice Ent
Page 8 and 9: computer, except as provided below.
Page 10 and 11: Q: IS IT OK TO COPY MY COLLEAGUE’
Page 12 and 13: A Guide to CambridgeSoft Manuals An
Page 16 and 17: Administrator Tutorial 7: Docking M
Page 18 and 19: Administrator Connection Table . .
Page 20 and 21: Administrator Specifying Properties
Page 22 and 23: Administrator Undoing Changes . . .
Page 24 and 25: Administrator Chapter 28: Introduci
Page 26 and 27: Administrator Atom Properties . . .
Page 28 and 29: Administrator Deleting a Field Type
Page 30 and 31: Administrator Example 2. . . . . .
Page 32 and 33: Administrator Reaction Center . . .
Page 34 and 35: Administrator In addition to browsi
Page 36 and 37: Administrator Microsoft®Windows®
Page 38 and 39: Administrator Truncated-Newton-Raph
Page 40 and 41: Administrator the activation each t
Page 42 and 43: Administrator The following table d
Page 44 and 45: Administrator • Stereo Pairs—A
Page 46 and 47: Administrator • Bond Angles—Dis
Page 48 and 49: Administrator The Building Toolbar
Page 50 and 51: Administrator The Calculation Toolb
Page 52 and 53: Administrator 1. Right-click in the
Page 54 and 55: Administrator • In the Model Sett
Page 56 and 57: Administrator modes and color setti
Page 58 and 59: Administrator 26 •Chem3D Basics C
Page 60 and 61: Administrator 2. Click the ChemDraw
Page 62 and 63: 3. Move the pointer over the C-C bo
Page 64 and 65:
Administrator Add serial numbers an
Page 66 and 67:
Administrator 5. Press the Enter ke
Page 68 and 69:
. Administrator b. From the Structu
Page 70 and 71:
Administrator In the Measurements t
Page 72 and 73:
A molecule of Epinephrine appears.
Page 74 and 75:
Administrator Tutorial 7: Docking M
Page 76 and 77:
Administrator To save the iteration
Page 78 and 79:
The allyl radical, CH 2 =CHCH 2·,
Page 80 and 81:
Administrator Determine the raw spi
Page 82 and 83:
Administrator atoms are relatively
Page 84 and 85:
Administrator The following table d
Page 86 and 87:
Administrator When Correct Atom Typ
Page 88 and 89:
Administrator To use the same text
Page 90 and 91:
Administrator Example 2. Building a
Page 92 and 93:
Administrator copied into blank tab
Page 94 and 95:
Administrator 3. Type the atom type
Page 96 and 97:
Administrator Clean Up Structure or
Page 98 and 99:
Setting Serial Numbers this step, y
Page 100 and 101:
Administrator Refining a Model Afte
Page 102 and 103:
Administrator Selecting Multiple At
Page 104 and 105:
Administrator New in Chem3D version
Page 106 and 107:
Administrator Dragging moves atoms
Page 108 and 109:
Administrator 3. Hold down the Shif
Page 110 and 111:
To position a plane in your model p
Page 112 and 113:
Administrator • Second Positioned
Page 114 and 115:
Administrator For example, consider
Page 116 and 117:
To change the structural display ty
Page 118 and 119:
Administrator When sizing by partia
Page 120 and 121:
Administrator Depth Fading3D enhanc
Page 122 and 123:
• Select Parallel to rotate the r
Page 124 and 125:
Administrator • From the Computat
Page 126 and 127:
Surface Type Description Surface Ty
Page 128 and 129:
Administrator 2. Adjust the slider
Page 130 and 131:
Administrator Density surface is ca
Page 132 and 133:
Administrator 100•Displaying Mode
Page 134 and 135:
Administrator If you want to displa
Page 136 and 137:
Administrator Example: To examine t
Page 138 and 139:
Administrator Chem3D provides two o
Page 140 and 141:
Administrator change a property. By
Page 142 and 143:
Administrator To add to a group: 1.
Page 144 and 145:
To stop spinning: • On the Movie
Page 146 and 147:
Administrator If you want to … Th
Page 148 and 149:
Administrator EPS The PostScript fi
Page 150 and 151:
If you want the file to … Then cl
Page 152 and 153:
Molecular Design Limited MolFile (.
Page 154 and 155:
Administrator 7. Leave the last lin
Page 156 and 157:
Administrator 124•Printing and Ex
Page 158 and 159:
Administrator • Semiempirical Ext
Page 160 and 161:
Method Type Advantages Disadvantage
Page 162 and 163:
Administrator • A single point ca
Page 164 and 165:
Administrator • Molecular mechani
Page 166 and 167:
Administrator constant), while θ 0
Page 168 and 169:
Administrator The van der Waals int
Page 170 and 171:
Administrator 6. The modified value
Page 172 and 173:
the same wave function and a consta
Page 174 and 175:
Administrator A variety of other ba
Page 176 and 177:
Administrator Molecular wave functi
Page 178 and 179:
Administrator activation barriers.
Page 180 and 181:
3. From the Calculations menu, poin
Page 182 and 183:
Administrator Intermediate status m
Page 184 and 185:
Administrator staggered form. The m
Page 186 and 187:
Administrator During dragging, the
Page 188 and 189:
If you want to … Then Click … A
Page 190 and 191:
Compute Properties The Compute Prop
Page 192 and 193:
Administrator C(2)-C(3)-C(4) bond a
Page 194 and 195:
Administrator The procedures assume
Page 196 and 197:
Administrator improvements in each
Page 198 and 199:
Administrator • Overall errors in
Page 200 and 201:
Administrator The following table c
Page 202 and 203:
Administrator TRIPLET QUARTET QUINT
Page 204 and 205:
Administrator Chemical symbol ++ ba
Page 206 and 207:
Administrator 4. Click Run. A new m
Page 208 and 209:
Administrator Minimizing Energy Min
Page 210 and 211:
Administrator criteria, to optimize
Page 212 and 213:
Administrator 6. Hold down the S ke
Page 214 and 215:
Administrator Dipole Moment The dip
Page 216 and 217:
Administrator Molecular Surfaces Mo
Page 218 and 219:
The following table contains the ke
Page 220 and 221:
Administrator 3. Click in the model
Page 222 and 223:
Keyword Description 7. On the Prope
Page 224 and 225:
Administrator Hyperfine Coupling Co
Page 226 and 227:
Administrator 194•MOPAC Computati
Page 228 and 229:
Administrator If you want to … re
Page 230 and 231:
Administrator In the Results In tex
Page 232 and 233:
Administrator Repeating a Gaussian
Page 234 and 235:
Administrator To specify the calcul
Page 236 and 237:
Administrator 3. Click Open. The ap
Page 238 and 239:
Property Description Property Descr
Page 240 and 241:
Property Description Error Message
Page 242 and 243:
Administrator Property Electronic E
Page 244 and 245:
Administrator • Server—limits t
Page 246 and 247:
Administrator To perform property c
Page 248 and 249:
The Step 4 of 4 dialog box appears.
Page 250 and 251:
Administrator • From the ChemOffi
Page 252 and 253:
Administrator 220•Introduction Ca
Page 254 and 255:
. The components of the ChemFinder
Page 256 and 257:
Administrator Screen Element Table
Page 258 and 259:
Administrator • From the View men
Page 260 and 261:
Administrator A form displays data
Page 262 and 263:
. In this tutorial, you learn to cr
Page 264 and 265:
A selected data box is designated b
Page 266 and 267:
Administrator The database opens, a
Page 268 and 269:
9. Click the Form tab. There should
Page 270 and 271:
to see some of the information avai
Page 272 and 273:
• From the Record menu, choose Fi
Page 274 and 275:
Administrator The Table view appear
Page 276 and 277:
+ The ISICCR database opens in Chem
Page 278 and 279:
Administrator To search over a list
Page 280 and 281:
When you release the mouse button,
Page 282 and 283:
Administrator 250•ChemFinder Tuto
Page 284 and 285:
The Open dialog box appears. To cho
Page 286 and 287:
A data source tree appears, contain
Page 288 and 289:
ChemFinder saves the form with a .c
Page 290 and 291:
The framed data box is labeled. NOT
Page 292 and 293:
Administrator To save a metafile fr
Page 294 and 295:
Administrator • Rich Text—displ
Page 296 and 297:
Administrator Adding a Data Box Men
Page 298 and 299:
Administrator Customizing Numbers U
Page 300 and 301:
Administrator When the selection to
Page 302 and 303:
To line up objects on a form: Admin
Page 304 and 305:
Administrator to those usernames. M
Page 306 and 307:
Administrator • Take the appropri
Page 308 and 309:
To disable security and reset defau
Page 310 and 311:
Administrator • In the new dialog
Page 312 and 313:
To search: Administrator 8. Take th
Page 314 and 315:
Administrator 282•Relational Data
Page 316 and 317:
Administrator The following table s
Page 318 and 319:
1. Click one of the column headers
Page 320 and 321:
Administrator Creating Tables There
Page 322 and 323:
Creating Fields Administrator 4. Fr
Page 324 and 325:
The name of the new field appears i
Page 326 and 327:
Administrator ChemFinder creates a
Page 328 and 329:
Administrator atoms contained in th
Page 330 and 331:
Administrator • If you are editin
Page 332 and 333:
Administrator The record is permane
Page 334 and 335:
Administrator The plot appears in a
Page 336 and 337:
Administrator Context menu options
Page 338 and 339:
Administrator In the bottom diagram
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
Page 346 and 347:
Administrator d. The input file has
Page 348 and 349:
Administrator Export to SDFile When
Page 350 and 351:
Administrator benz OR *bromo* Benze
Page 352 and 353:
Search Type Administrator Normal Se
Page 354 and 355:
Administrator The hit list will inc
Page 356 and 357:
Administrator as part of the data a
Page 358 and 359:
Administrator • Setting the searc
Page 360 and 361:
If you want to Then click Administr
Page 362 and 363:
Administrator ChemFinder searches o
Page 364 and 365:
Administrator • With Stereo Cente
Page 366 and 367:
Administrator Managing Queries Chem
Page 368 and 369:
To reset searches to the full datab
Page 370 and 371:
Administrator To create the hitlist
Page 372 and 373:
Administrator Using ChemDraw's Atom
Page 374 and 375:
Administrator With reaction centers
Page 376 and 377:
To set the options for what ChemFin
Page 378 and 379:
Administrator To return all the too
Page 380 and 381:
Administrator Creating a Script To
Page 382 and 383:
Administrator rather difficult, but
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
Page 392 and 393:
Administrator 360•ChemFinder/Orac
Page 394 and 395:
To activate CombiChem/Excel: The Co
Page 396 and 397:
Administrator Adding a Reaction Tem
Page 398 and 399:
Administrator Reactant List Format
Page 400 and 401:
Administrator • You can configure
Page 402 and 403:
An analysis of the reaction steps a
Page 404 and 405:
Administrator ChemFinder/Office tit
Page 406 and 407:
Administrator For more information
Page 408 and 409:
Administrator The Open Chemical Str
Page 410 and 411:
Administrator 3. From the Molecules
Page 412 and 413:
Administrator To use the Search Opt
Page 414 and 415:
Changing the Chem- Finder/Office Pr
Page 416 and 417:
Administrator • Enhanced table of
Page 418 and 419:
Administrator In addition, this gui
Page 420 and 421:
Administrator 388• Introducing E-
Page 422 and 423:
Administrator You can organize coll
Page 424 and 425:
Creating a Page or Experiment Admin
Page 426 and 427:
Administrator Working with the User
Page 428 and 429:
Administrator Showing and Hiding Co
Page 430 and 431:
Administrator • Right-click any b
Page 432 and 433:
Administrator If your system config
Page 434 and 435:
Administrator Your system configura
Page 436 and 437:
Administrator Working with Template
Page 438 and 439:
Administrator Desired Result Change
Page 440 and 441:
Administrator To export to MS Word:
Page 442 and 443:
Administrator 410• E-Notebook Use
Page 444 and 445:
Administrator NO 2 NO 2 Me Me HC(OE
Page 446 and 447:
Administrator • Top of Arrow as R
Page 448 and 449:
Administrator • Equivalents - the
Page 450 and 451:
The example below shows the Prepara
Page 452 and 453:
Administrator Ethanol was selected,
Page 454 and 455:
Administrator Type in the AutoText
Page 456 and 457:
Adding Properties to Property Lists
Page 458 and 459:
Type of Measurement Permitted Units
Page 460 and 461:
3. Enter the URL and click OK. Work
Page 462 and 463:
Administrator A new Ancillary Data
Page 464 and 465:
Administrator Replacing a Spectrum
Page 466 and 467:
The row is removed from the Table.
Page 468 and 469:
Administrator you enter an invalid
Page 470 and 471:
Administrator Type of Measurement m
Page 472 and 473:
Administrator 4. The spreadsheet ap
Page 474 and 475:
5. Click the section menu icon. The
Page 476 and 477:
Administrator Printing Sections You
Page 478 and 479:
Administrator Clicking the Changes
Page 480 and 481:
. Administrator The version of the
Page 482 and 483:
Administrator In some configuration
Page 484 and 485:
Administrator 452• Changes and Au
Page 486 and 487:
Administrator 2. If no form appears
Page 488 and 489:
Administrator Query Text Field The
Page 490 and 491:
Administrator • In searching subs
Page 492 and 493:
Administrator Isotopes Isotopic lab
Page 494 and 495:
Finds: Cl Does not find: Finds: O D
Page 496 and 497:
Administrator either side) is part
Page 498 and 499:
Administrator • Browse to the roo
Page 500 and 501:
Administrator 2. Select Remove Prop
Page 502 and 503:
Administrator Advanced Text Searchi
Page 504 and 505:
For example, the following searches
Page 506 and 507:
Administrator Searching For ... Ret
Page 508 and 509:
3. Click the Search In... checkbox
Page 510 and 511:
Administrator The Collection Tree a
Page 512 and 513:
2. Select Session Manager.... The S
Page 514 and 515:
Administrator A new section type ap
Page 516 and 517:
Administrator See the following top
Page 518 and 519:
Administrator 3. If necessary, clic
Page 520 and 521:
compute the checksum for the upload
Page 522 and 523:
Administrator 4. A new Section List
Page 524 and 525:
Administrator Managing the Audit Se
Page 526 and 527:
Administrator The field appears in
Page 528 and 529:
A menu appears. 2. Select Box Prope
Page 530 and 531:
Showing the Name of a Box To show t
Page 532 and 533:
Administrator contained box accordi
Page 534 and 535:
Administrator In the form we are sh
Page 536 and 537:
Administrator For example, if there
Page 538 and 539:
Administrator 506• Managing Secti
Page 540 and 541:
Administrator Several fields types
Page 542 and 543:
Administrator • Default Font - yo
Page 544 and 545:
The Section Type Configuration dial
Page 546 and 547:
Administrator Example 1 In this exa
Page 548 and 549:
Administrator See the following top
Page 550 and 551:
Administrator Associating a list of
Page 552 and 553:
Administrator • Username - An opt
Page 554 and 555:
Administrator To add a property lis
Page 556 and 557:
Administrator from the Property dro
Page 558 and 559:
Administrator The Field Properties
Page 560 and 561:
Administrator Another feature of ta
Page 562 and 563:
Administrator 3. Right-click the Ta
Page 564 and 565:
Administrator • SupplierID - the
Page 566 and 567:
Administrator reactants and product
Page 568 and 569:
Managing Search Fields Administrato
Page 570 and 571:
Administrator • Certain types of
Page 572 and 573:
4. Enter a name for the field and s
Page 574 and 575:
Administrator To access the Add-In
Page 576 and 577:
Administrator In the query table fi
Page 578 and 579:
Administrator 546• Managing Field
Page 580 and 581:
Creating a New Collection Type The
Page 582 and 583:
Administrator 5. Click the Add>> bu
Page 584 and 585:
Administrator A menu appears with t
Page 586 and 587:
Administrator 2. To expand the coll
Page 588 and 589:
Administrator Adding a Collection L
Page 590 and 591:
Administrator A menu appears. 4. Se
Page 592 and 593:
Administrator the Rename command in
Page 594 and 595:
Administrator contained collection
Page 596 and 597:
Administrator Creating a Search Typ
Page 598 and 599:
Administrator Chemical Structure Se
Page 600 and 601:
Administrator To add states to a co
Page 602 and 603:
• Removing a Transition Listener
Page 604 and 605:
Administrator • Unlocked Contents
Page 606 and 607:
Administrator If the user wants to
Page 608 and 609:
A new Transition Listener appears,
Page 610 and 611:
Administrator To view the export te
Page 612 and 613:
Administrator To edit this data, 1.
Page 614 and 615:
Administrator Setting the Region fo
Page 616 and 617:
Administrator 584• User Administr
Page 618 and 619:
Administrator 2. If Inherits Securi
Page 620 and 621:
To change the Transition Security P
Page 622 and 623:
Administrator The Security tab appe
Page 624 and 625:
Administrator To disable inherited
Page 626 and 627:
Administrator Desired Result Remove
Page 628 and 629:
Administrator 596• Managing E-Not
Page 630 and 631:
Administrator Section Listeners E-N
Page 632 and 633:
Administrator • Add Reactant tabl
Page 634 and 635:
Administrator have an OK button onl
Page 636 and 637:
Administrator 604 • CambridgeSoft
Page 638 and 639:
Administrator Accessing the Online
Page 640 and 641:
Administrator To find a structure t
Page 642 and 643:
Administrator The CS ChemOffice SDK
Page 644 and 645:
Administrator Troubleshooting This
Page 646 and 647:
Administrator Defining Substructure
Page 648 and 649:
Administrator If an atom can be ass
Page 650 and 651:
Administrator Example 3 In Example
Page 652 and 653:
Administrator 14 13 H 2.197 -0.8229
Page 654 and 655:
Administrator Connection tables by
Page 656 and 657:
Administrator FORTRAN Formats The F
Page 658 and 659:
5 6 1.11606 3 109.41 5 109.41 -1 21
Page 660 and 661:
Administrator 41 4 1 0 0 0 0 0 0 0
Page 662 and 663:
Administrator 32 3 12 1 0 0 0 33 3
Page 664 and 665:
Administrator 13 * 3D displacement
Page 666 and 667:
Administrator The field value for C
Page 668 and 669:
Administrator Line 4e: C 1.53597 1
Page 670 and 671:
Administrator CONECT 4 2 9 10 11 CO
Page 672 and 673:
Administrator COMPND ATOM HETATM CO
Page 674 and 675:
Administrator Line 56 -2794 21139 6
Page 676 and 677:
Administrator 7 2 10 1 8 3 6 1 9 3
Page 678 and 679:
Administrator Line 16 6 C -0.559 1.
Page 680 and 681:
Administrator 12. Line 30, “@BOND
Page 682 and 683:
Parameter Table Use Parameter Table
Page 684 and 685:
Administrator 3. Type the informati
Page 686 and 687:
Administrator Geometry The geometry
Page 688 and 689:
Administrator KS The KS, or bond st
Page 690 and 691:
Administrator one attached hydrogen
Page 692 and 693:
Administrator bond length between t
Page 694 and 695:
Administrator R* The R* field is th
Page 696 and 697:
Administrator The V1 torsional cons
Page 698 and 699:
Administrator VDW Interactions The
Page 700 and 701:
Key Drag Shift+Drag Administrator Q
Page 702 and 703:
Administrator 670• Keyboard Modif
Page 704 and 705:
Administrator Editing Parameters Yo
Page 706 and 707:
Administrator 6. The pi molecular o
Page 708 and 709:
Administrator Adding Parameters to
Page 710 and 711:
Administrator Bond Type Wavy specif
Page 712 and 713:
Administrator HO HO HO N H H N N H
Page 714 and 715:
Administrator Atom lists may contai
Page 716 and 717:
O O Bond Type Description Administr
Page 718 and 719:
Administrator 686• Structural Que
Page 720 and 721:
Formula Chemfinder Interpretation A
Page 722 and 723:
Administrator For the two compounds
Page 724 and 725:
Administrator You do not need to sp
Page 726 and 727:
Administrator boxes it contains. Th
Page 728 and 729:
Administrator GET retrieves a value
Page 730 and 731:
Administrator You may concatenate v
Page 732 and 733:
Administrator Script-Only Commands
Page 734 and 735:
Administrator 702• CAL Commands C
Page 736 and 737:
Administrator open a large table an
Page 738 and 739:
Administrator 706• CS Oracle Cart
Page 740 and 741:
Administrator Access (continued) re
Page 742 and 743:
Administrator Atom-to-Atom mapping
Page 744 and 745:
Administrator Changing (continued)
Page 746 and 747:
Administrator Combi experiments 367
Page 748 and 749:
Administrator Creating (continued)
Page 750 and 751:
Administrator Dihedral type field 6
Page 752 and 753:
Administrator Exporting (continued)
Page 754 and 755:
Administrator Frame interval contro
Page 756 and 757:
Administrator Importing (continued)
Page 758 and 759:
Administrator Managing (continued)
Page 760 and 761:
Administrator Mol_ID field 287 Mola
Page 762 and 763:
Administrator Opening (continued) p
Page 764 and 765:
Administrator Property query and ta
Page 766 and 767:
Administrator Redo command 269, 299
Page 768 and 769:
Administrator Search Details prefer
Page 770 and 771:
Administrator Sextic bending consta
Page 772 and 773:
Administrator Subforms (continued)
Page 774 and 775:
Administrator User interface 9 User
Page 776 and 777:
Administrator xxxviii• CambridgeS
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
Page 814 and 815:
CHEMICAL The Merck Index Chemistry
Page 816 and 817:
CHEMICAL Chemical Databases Referen
Page 818 and 819:
CONSULTING & Consulting & Services
Page 821:
CS Software Problem Report For fast
show all

ChemOffice.Com - CambridgeSoft

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?