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3.537 .354(Summary Comparison of Theoretical Methods)J
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3.308 .331(and Ab Initio Data\312\(Set 1\).)J
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(37)S
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(34)S
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(0)S
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(1)S
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(5)S
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(13)S
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(4)S
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(8)S
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(9)S
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(3)S
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(3)S
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.333(7.47)A
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.333(1.79)A
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.333(1.70)A
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.333(1.62)A
501 328 :M
.333(0.76)A
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-.11(     1 - 2 kcal/mol)A
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(0)S
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(4)S
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(14)S
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(4)S
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(7)S
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(6)S
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(2)S
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(0)S
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(0)S
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(0)S
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(0)S
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(0)S
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(3)S
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(0)S
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(1)S
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(1)S
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(0)S
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(0)S
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(0)S
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(0)S
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(0)S
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(0)S
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(0)S
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(0)S
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(1)S
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(0)S
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-.2(CHARMm)A
334 124 :M
f1_10 sf
-.111(AMBER*)A
383 123 :M
f1_12 sf
-.084(OPLS*)A
427 123 :M
-.445(MM2*)A
470 123 :M
-.445(MM3*)A
37 101 121 1 rF
158 101 1 1 rF
159 101 42 1 rF
201 101 1 1 rF
202 101 42 1 rF
244 101 1 1 rF
245 101 35 1 rF
280 101 1 1 rF
281 101 48 1 rF
329 101 1 1 rF
330 101 48 1 rF
378 101 1 1 rF
379 101 42 1 rF
421 101 1 1 rF
422 101 42 1 rF
464 101 1 1 rF
465 101 43 1 rF
42 144 :M
-.09(Number favoring the)A
42 156 :M
-.044(wrong conformer)A
177 150 :M
(4)S
220 150 :M
(7)S
263 150 :M
(7)S
307 150 :M
(4)S
350 150 :M
(5)S
393 150 :M
(7)S
436 150 :M
(2)S
479 150 :M
(2)S
37 128 121 1 rF
158 128 1 1 rF
159 128 42 1 rF
201 128 1 1 rF
202 128 42 1 rF
244 128 1 1 rF
245 128 35 1 rF
280 128 1 1 rF
281 128 7 1 rF
288 128 1 1 rF
289 128 40 1 rF
329 128 1 1 rF
330 128 1 1 rF
331 128 1 1 rF
332 128 42 1 rF
374 128 1 1 rF
375 128 3 1 rF
378 128 1 1 rF
379 128 38 1 rF
417 128 1 1 rF
418 128 3 1 rF
421 128 1 1 rF
422 128 38 1 rF
460 128 1 1 rF
461 128 3 1 rF
464 128 1 1 rF
465 128 39 1 rF
504 128 1 1 rF
505 128 1 1 rF
506 128 2 1 rF
42 174 :M
.468 .047(rms Dev.vs. Expt.)J
175 174 :M
.333(0.74)A
218 174 :M
.333(2.21)A
261 174 :M
.333(2.86)A
305 174 :M
.333(0.70)A
348 174 :M
.333(1.03)A
391 174 :M
.333(1.28)A
434 174 :M
.333(0.68)A
477 174 :M
.333(0.78)A
42 192 :M
-.18(Maximum Dev.)A
175 192 :M
.333(1.45)A
218 192 :M
.333(4.24)A
261 192 :M
.333(5.78)A
305 192 :M
.333(1.66)A
348 192 :M
.333(1.69)A
391 192 :M
.333(2.91)A
434 192 :M
.333(1.87)A
477 192 :M
.333(2.27)A
42 210 :M
-.098(Number of deviations:)A
42 228 :M
-.11(     1 - 2 kcal/mol)A
177 228 :M
(4)S
220 228 :M
(5)S
263 228 :M
(7)S
307 228 :M
(3)S
350 228 :M
(9)S
393 228 :M
(4)S
436 228 :M
(3)S
479 228 :M
(2)S
42 246 :M
-.11(     2 - 3 kcal/mol)A
177 246 :M
(0)S
220 246 :M
(1)S
263 246 :M
(4)S
307 246 :M
(0)S
350 246 :M
(0)S
393 246 :M
(3)S
436 246 :M
(0)S
479 246 :M
(1)S
42 264 :M
-.11(     3 - 5 kcal/mol)A
177 264 :M
(0)S
220 264 :M
(6)S
263 264 :M
(4)S
307 264 :M
(0)S
350 264 :M
(0)S
393 264 :M
(0)S
436 264 :M
(0)S
479 264 :M
(0)S
42 282 :M
-.11(     5 - 7 kcal/mol)A
177 282 :M
(0)S
220 282 :M
(0)S
263 282 :M
(1)S
307 282 :M
(0)S
350 282 :M
(0)S
393 282 :M
(0)S
436 282 :M
(0)S
479 282 :M
(0)S
37 285 121 1 rF
158 285 1 1 rF
159 285 42 1 rF
201 285 1 1 rF
202 285 42 1 rF
244 285 1 1 rF
245 285 43 1 rF
288 285 1 1 rF
289 285 42 1 rF
331 285 1 1 rF
332 285 42 1 rF
374 285 1 1 rF
375 285 42 1 rF
417 285 1 1 rF
418 285 42 1 rF
460 285 1 1 rF
461 285 43 1 rF
42 316 :M
f1_9 sf
-.106(a)A
f1_7 sf
0 3 rm
( )S
0 -3 rm
f1_12 sf
0 3 rm
-.125(This table summarizes the detailed results in Table II of the manuscript.  All energy quantities are)A
0 -3 rm
42 343 :M
-.099(in kcal/mol. The number of conformational comparisons is 19 for all force fields)A
endp
%%Page: 4 4
%%BeginPageSetup
initializepage
(Halgren; page: 4 of 4)setjob
%%EndPageSetup
gS 0 0 552 730 rC
42 53 :M
f0_14 sf
4.051 .405(TABLE VII. )J
f0_12 sf
.972(_______________________________________________________)A
42 70 :M
f0_14 sf
3.533 .353(Summary of Comparisons of Conformational Energies vs.)J
42 85 :M
2.976 .298("MP4/SDQTZP" Data.)J
42 122 :M
f1_12 sf
-.284(Quantity)A
185 114 :M
f1_9 sf
(MMFF)S
193 125 :M
1(94)A
228 114 :M
(MMFF)S
234 125 :M
.75(94s)A
273 114 :M
(CFF)S
276 125 :M
1(95)A
315 113 :M
(MSI)S
304 124 :M
-.2(CHARMm)A
354 122 :M
-.1(AMBER*)A
405 122 :M
-.125(OPLS*)A
447 122 :M
.333(MM2*)A
488 122 :M
.333(MM3*)A
37 100 139 1 rF
176 100 1 1 rF
177 100 42 1 rF
219 100 1 1 rF
220 100 42 1 rF
262 100 1 1 rF
263 100 35 1 rF
298 100 1 1 rF
299 100 48 1 rF
347 100 1 1 rF
348 100 48 1 rF
396 100 1 1 rF
397 100 42 1 rF
439 100 1 1 rF
440 100 39 1 rF
479 100 1 1 rF
480 100 42 1 rF
42 143 :M
f1_12 sf
-.113(Number of conformational)A
42 158 :M
-.055(comparisons)A
f1_9 sf
0 -3 rm
(a)S
0 3 rm
189 155 :M
f1_12 sf
(146)S
232 155 :M
(142)S
275 155 :M
(139)S
319 155 :M
(140)S
362 155 :M
(136)S
405 155 :M
(139)S
448 155 :M
(140)S
491 155 :M
(129)S
37 127 139 1 rF
176 127 1 1 rF
177 127 42 1 rF
219 127 1 1 rF
220 127 42 1 rF
262 127 1 1 rF
263 127 35 1 rF
298 127 1 1 rF
299 127 7 1 rF
306 127 1 1 rF
307 127 40 1 rF
347 127 1 1 rF
348 127 1 1 rF
349 127 1 1 rF
350 127 42 1 rF
392 127 1 1 rF
393 127 3 1 rF
396 127 1 1 rF
397 127 38 1 rF
435 127 1 1 rF
436 127 3 1 rF
439 127 1 1 rF
440 127 38 1 rF
478 127 1 1 rF
479 127 1 1 rF
480 127 42 1 rF
42 176 :M
-.136(Number lacking parameters)A
195 182 :M
(0)S
238 182 :M
(0)S
281 182 :M
(0)S
325 182 :M
(0)S
368 182 :M
(0)S
411 182 :M
(0)S
454 182 :M
(0)S
494 182 :M
(12)S
42 200 :M
-.11(Number of ab initio)A
42 212 :M
-.105(conformers having no local)A
42 224 :M
-.086(force field min.)A
195 206 :M
(1)S
238 206 :M
(5)S
281 206 :M
(8)S
325 206 :M
(7)S
365 206 :M
(11)S
411 206 :M
(8)S
454 206 :M
(7)S
497 206 :M
(6)S
42 242 :M
-.09(Number favoring the)A
42 254 :M
-.044(wrong conformer)A
195 248 :M
(7)S
238 248 :M
(8)S
278 248 :M
(32)S
322 248 :M
(31)S
365 248 :M
(38)S
408 248 :M
(32)S
451 248 :M
(30)S
494 248 :M
(22)S
42 272 :M
-.222(RMS Deviation)A
193 272 :M
.333(0.32)A
236 272 :M
.333(0.33)A
279 272 :M
.333(1.33)A
323 272 :M
.333(1.66)A
366 272 :M
.333(1.85)A
409 272 :M
.333(3.72)A
452 272 :M
.333(1.99)A
495 272 :M
.333(1.08)A
42 290 :M
-.269(Maximum Deviation)A
193 290 :M
.333(1.56)A
236 290 :M
.333(1.56)A
279 290 :M
.333(5.37)A
323 290 :M
.333(6.24)A
360 290 :M
.25(11.55)A
403 290 :M
.25(20.45)A
446 290 :M
.25(11.07)A
495 290 :M
.333(3.96)A
42 308 :M
-.098(Number of deviations:)A
42 326 :M
-.11(     1 - 2 kcal/mol)A
195 326 :M
(2)S
238 326 :M
(2)S
278 326 :M
(21)S
322 326 :M
(23)S
365 326 :M
(26)S
408 326 :M
(22)S
451 326 :M
(14)S
494 326 :M
(25)S
42 344 :M
-.11(     2 - 3 kcal/mol)A
195 344 :M
(0)S
238 344 :M
(0)S
278 344 :M
(13)S
322 344 :M
(11)S
365 344 :M
(13)S
411 344 :M
(7)S
454 344 :M
(1)S
497 344 :M
(6)S
42 362 :M
-.11(     3 - 5 kcal/mol)A
195 362 :M
(0)S
238 362 :M
(0)S
281 362 :M
(5)S
325 362 :M
(6)S
368 362 :M
(4)S
411 362 :M
(5)S
451 362 :M
(13)S
497 362 :M
(3)S
42 380 :M
-.11(     5 - 7 kcal/mol)A
195 380 :M
(0)S
238 380 :M
(0)S
281 380 :M
(1)S
325 380 :M
(5)S
368 380 :M
(4)S
411 380 :M
(4)S
454 380 :M
(3)S
497 380 :M
(0)S
42 398 :M
-.104(     7 - 10 kcal/mol)A
195 398 :M
(0)S
238 398 :M
(0)S
281 398 :M
(0)S
325 398 :M
(0)S
368 398 :M
(0)S
411 398 :M
(5)S
454 398 :M
(1)S
497 398 :M
(0)S
42 416 :M
-.103(     > 10 kcal/mol)A
195 416 :M
(0)S
238 416 :M
(0)S
281 416 :M
(0)S
325 416 :M
(0)S
368 416 :M
(1)S
411 416 :M
(6)S
454 416 :M
(1)S
497 416 :M
(0)S
37 419 139 1 rF
176 419 1 1 rF
177 419 42 1 rF
219 419 1 1 rF
220 419 42 1 rF
262 419 1 1 rF
263 419 43 1 rF
306 419 1 1 rF
307 419 42 1 rF
349 419 1 1 rF
350 419 42 1 rF
392 419 1 1 rF
393 419 42 1 rF
435 419 1 1 rF
436 419 42 1 rF
478 419 1 1 rF
479 419 43 1 rF
42 441 :M
f1_9 sf
-.065(a )A
f1_12 sf
0 3 rm
-.103(The number of possible conformational comparisons is 147.  Detailed results are given in Table)A
0 -3 rm
42 456 :M
-.115(SM-I  of the Supplementary Material for the manuscript.)A
endp
%%Trailer
end
%%EOF
Modified: Wed Nov 25 01:09:00 1998 GMT
Page accessed 20772 times since Sat Apr 17 21:16:57 1999 GMT