CCL Home Page
Up Directory CCL conf-e_tables
%!PS-Adobe-3.0
%%Title: (Microsoft Word - Document2)
%%Creator: (MS Word 6.0: LaserWriter 8 8.3.4)
%%CreationDate: (1:38 PM Thursday, November 19, 1998)
%%For: (Halgren)
%%Pages: 4
%%DocumentFonts: Times-Bold Times-Roman
%%DocumentNeededFonts: Times-Bold Times-Roman
%%DocumentSuppliedFonts:
%%DocumentData: Clean7Bit
%%PageOrder: Ascend
%%Orientation: Portrait
%%DocumentMedia: Default 612 792 0 () ()
%ADO_ImageableArea: 30 31 582 761
%%EndComments
userdict begin/dscInfo 5 dict dup begin
/Title(Microsoft Word - Document2)def
/Creator(MS Word 6.0: LaserWriter 8 8.3.4)def
/CreationDate(1:38 PM Thursday, November 19, 1998)def
/For(Halgren)def
/Pages 4 def
end def end
/md 136 dict def md begin/currentpacking where {pop /sc_oldpacking currentpacking def true setpacking}if
%%BeginFile: adobe_psp_basic
%%Copyright: Copyright 1990-1993 Adobe Systems Incorporated. All Rights Reserved.
/bd{bind def}bind def
/xdf{exch def}bd
/xs{exch store}bd
/ld{load def}bd
/Z{0 def}bd
/T/true
/F/false
/:L/lineto
/lw/setlinewidth
/:M/moveto
/rl/rlineto
/rm/rmoveto
/:C/curveto
/:T/translate
/:K/closepath
/:mf/makefont
/gS/gsave
/gR/grestore
/np/newpath
14{ld}repeat
/$m matrix def
/av 83 def
/por true def
/normland false def
/psb-nosave{}bd
/pse-nosave{}bd
/us Z
/psb{/us save store}bd
/pse{us restore}bd
/level2
/languagelevel where
{
pop languagelevel 2 ge
}{
false
}ifelse
def
/featurecleanup
{
stopped
cleartomark
countdictstack exch sub dup 0 gt
{
{end}repeat
}{
pop
}ifelse
}bd
/noload Z
/startnoload
{
{/noload save store}if
}bd
/endnoload
{
{noload restore}if
}bd
level2 startnoload
/setjob
{
statusdict/jobname 3 -1 roll put
}bd
/setcopies
{
userdict/#copies 3 -1 roll put
}bd
level2 endnoload level2 not startnoload
/setjob
{
1 dict begin/JobName xdf currentdict end setuserparams
}bd
/setcopies
{
1 dict begin/NumCopies xdf currentdict end setpagedevice
}bd
level2 not endnoload
/pm Z
/mT Z
/sD Z
/realshowpage Z
/initializepage
{
/pm save store mT concat
}bd
/endp
{
pm restore showpage
}def
/$c/DeviceRGB def
/rectclip where
{
pop/rC/rectclip ld
}{
/rC
{
np 4 2 roll
:M
1 index 0 rl
0 exch rl
neg 0 rl
:K
clip np
}bd
}ifelse
/rectfill where
{
pop/rF/rectfill ld
}{
/rF
{
gS
np
4 2 roll
:M
1 index 0 rl
0 exch rl
neg 0 rl
fill
gR
}bd
}ifelse
/rectstroke where
{
pop/rS/rectstroke ld
}{
/rS
{
gS
np
4 2 roll
:M
1 index 0 rl
0 exch rl
neg 0 rl
:K
stroke
gR
}bd
}ifelse
%%EndFile
%%BeginFile: adobe_psp_colorspace_level1
%%Copyright: Copyright 1991-1993 Adobe Systems Incorporated. All Rights Reserved.
/G/setgray ld
/:F1/setgray ld
/:F/setrgbcolor ld
/:F4/setcmykcolor where
{
pop
/setcmykcolor ld
}{
{
3
{
dup
3 -1 roll add
dup 1 gt{pop 1}if
1 exch sub
4 1 roll
}repeat
pop
setrgbcolor
}bd
}ifelse
/:Fx
{
counttomark
{0{G}0{:F}{:F4}}
exch get
exec
pop
}bd
/:rg{/DeviceRGB :ss}bd
/:sc{$cs :ss}bd
/:dc{/$cs xdf}bd
/:sgl{}def
/:dr{}bd
/:fCRD{pop}bd
/:ckcs{}bd
/:ss{/$c xdf}bd
/$cs Z
%%EndFile
%%BeginFile: adobe_psp_basic_text
%%Copyright: Copyright 1990-1993 Adobe Systems Incorporated. All Rights Reserved.
/S/show ld
/A{
0.0 exch ashow
}bd
/R{
0.0 exch 32 exch widthshow
}bd
/W{
0.0 3 1 roll widthshow
}bd
/J{
0.0 32 4 2 roll 0.0 exch awidthshow
}bd
/V{
0.0 4 1 roll 0.0 exch awidthshow
}bd
/fcflg true def
/fc{
fcflg{
vmstatus exch sub 50000 lt{
(%%[ Warning: Running out of memory ]%%\r)print flush/fcflg false store
}if pop
}if
}bd
/$f[1 0 0 -1 0 0]def
/:ff{$f :mf}bd
/MacEncoding StandardEncoding 256 array copy def
MacEncoding 39/quotesingle put
MacEncoding 96/grave put
/Adieresis/Aring/Ccedilla/Eacute/Ntilde/Odieresis/Udieresis/aacute
/agrave/acircumflex/adieresis/atilde/aring/ccedilla/eacute/egrave
/ecircumflex/edieresis/iacute/igrave/icircumflex/idieresis/ntilde/oacute
/ograve/ocircumflex/odieresis/otilde/uacute/ugrave/ucircumflex/udieresis
/dagger/degree/cent/sterling/section/bullet/paragraph/germandbls
/registered/copyright/trademark/acute/dieresis/notequal/AE/Oslash
/infinity/plusminus/lessequal/greaterequal/yen/mu/partialdiff/summation
/product/pi/integral/ordfeminine/ordmasculine/Omega/ae/oslash
/questiondown/exclamdown/logicalnot/radical/florin/approxequal/Delta/guillemotleft
/guillemotright/ellipsis/space/Agrave/Atilde/Otilde/OE/oe
/endash/emdash/quotedblleft/quotedblright/quoteleft/quoteright/divide/lozenge
/ydieresis/Ydieresis/fraction/currency/guilsinglleft/guilsinglright/fi/fl
/daggerdbl/periodcentered/quotesinglbase/quotedblbase/perthousand
/Acircumflex/Ecircumflex/Aacute/Edieresis/Egrave/Iacute/Icircumflex/Idieresis/Igrave
/Oacute/Ocircumflex/apple/Ograve/Uacute/Ucircumflex/Ugrave/dotlessi/circumflex/tilde
/macron/breve/dotaccent/ring/cedilla/hungarumlaut/ogonek/caron
MacEncoding 128 128 getinterval astore pop
level2 startnoload
/copyfontdict
{
findfont dup length dict
begin
{
1 index/FID ne{def}{pop pop}ifelse
}forall
}bd
level2 endnoload level2 not startnoload
/copyfontdict
{
findfont dup length dict
copy
begin
}bd
level2 not endnoload
md/fontname known not{
/fontname/customfont def
}if
/Encoding Z
/:mre
{
copyfontdict
/Encoding MacEncoding def
fontname currentdict
end
definefont :ff def
}bd
/:bsr
{
copyfontdict
/Encoding Encoding 256 array copy def
Encoding dup
}bd
/pd{put dup}bd
/:esr
{
pop pop
fontname currentdict
end
definefont :ff def
}bd
/scf
{
scalefont def
}bd
/scf-non
{
$m scale :mf setfont
}bd
/ps Z
/fz{/ps xs}bd
/sf/setfont ld
/cF/currentfont ld
/mbf
{
/makeblendedfont where
{
pop
makeblendedfont
/ABlend exch definefont
}{
pop
}ifelse
def
}def
%%EndFile
/currentpacking where {pop sc_oldpacking setpacking}if end
%%EndProlog
%%BeginSetup
md begin
countdictstack[{
%%BeginFeature: *ManualFeed False

	<> setpagedevice
%%EndFeature
}featurecleanup
countdictstack[{
%%BeginFeature: *PageSize LetterSmall

	<> setpagedevice
%%EndFeature
}featurecleanup
(Halgren)setjob
/mT[1 0 0 -1 30 761]def
/sD 16 dict def
300 level2{1 dict dup/WaitTimeout 4 -1 roll put setuserparams}{statusdict/waittimeout 3 -1 roll put}ifelse
%%IncludeFont: Times-Bold
%%IncludeFont: Times-Roman
/f0_1/Times-Bold
:mre
/f0_14 f0_1 14 scf
/f0_12 f0_1 12 scf
/f1_1/Times-Roman
:mre
/f1_12 f1_1 12 scf
/f1_11 f1_1 11 scf
/f1_10 f1_1 10 scf
/f1_9 f1_1 9 scf
/f1_7 f1_1 7 scf
/Courier findfont[10 0 0 -10 0 0]:mf setfont
%%EndSetup
%%Page: 1 1
%%BeginPageSetup
initializepage
(Halgren; page: 1 of 4)setjob
%%EndPageSetup
gS 0 0 552 730 rC
42 53 :M
f0_14 sf
7.498 .75(TABLE IV. _________________________________________________)J
42 71 :M
3.537 .354(Summary Comparison of Theoretical Methods)J
f1_10 sf
0 -5 rm
.456(a)A
0 5 rm
f0_14 sf
2.828 .283( vs. Experiment)J
42 132 :M
f1_12 sf
-.284(Quantity)A
189 121 :M
f1_10 sf
.222(HF/)A
182 133 :M
-.109(6-31G*)A
235 121 :M
.258(MP2/)A
231 133 :M
-.109(6-31G*)A
284 121 :M
.258(MP2/)A
286 133 :M
.112(TZP)A
324 121 :M
.139("MP4SD)A
328 133 :M
.029(Q/TZP")A
378 109 :M
.166(LMP2/)A
387 121 :M
-.602(cc-)A
375 133 :M
-.249(pVTZ\(-f\))A
424 109 :M
.117("LMP4/)A
420 121 :M
-.287(cc-pVTZ\(-)A
436 133 :M
-.367(f\)")A
480 97 :M
-.479(GVB-)A
477 109 :M
.166(LMP2/)A
471 121 :M
-.287(cc-pVTZ\(-)A
488 133 :M
-.655(f\))A
37 86 135 1 rF
172 86 1 1 rF
173 86 48 1 rF
221 86 1 1 rF
222 86 48 1 rF
270 86 1 1 rF
271 86 48 1 rF
319 86 1 1 rF
320 86 48 1 rF
368 86 1 1 rF
369 86 46 1 rF
415 86 1 1 rF
416 86 50 1 rF
466 86 1 1 rF
467 86 48 1 rF
42 151 :M
f1_12 sf
-.09(Number favoring the)A
42 166 :M
-.008(wrong conformer)A
f1_9 sf
0 -3 rm
(b)S
0 3 rm
194 157 :M
f1_12 sf
(4)S
243 157 :M
(6)S
292 157 :M
(2)S
341 157 :M
(3)S
390 157 :M
(1)S
439 157 :M
(2)S
488 157 :M
(2)S
37 135 135 1 rF
172 135 1 1 rF
173 135 48 1 rF
221 135 1 1 rF
222 135 48 1 rF
270 135 1 1 rF
271 135 48 1 rF
319 135 1 1 rF
320 135 48 1 rF
368 135 1 1 rF
369 135 46 1 rF
415 135 1 1 rF
416 135 1 1 rF
417 135 1 1 rF
418 135 48 1 rF
466 135 1 1 rF
467 135 48 1 rF
42 187 :M
.437 .044(rms Dev.vs. Expt.)J
f1_9 sf
0 -3 rm
(c)S
0 3 rm
184 184 :M
f1_12 sf
.333(0.72)A
233 184 :M
.333(0.70)A
282 184 :M
.333(0.45)A
331 184 :M
.333(0.38)A
380 184 :M
.333(0.35)A
429 184 :M
.333(0.32)A
478 184 :M
.333(0.32)A
42 208 :M
-.157(Maximum Dev.)A
f1_9 sf
0 -3 rm
(c)S
0 3 rm
184 205 :M
f1_12 sf
.333(2.23)A
233 205 :M
.333(2.00)A
282 205 :M
.333(1.04)A
331 205 :M
.333(0.90)A
380 205 :M
.333(0.92)A
429 205 :M
.333(0.91)A
478 205 :M
.333(0.81)A
42 230 :M
-.098(Number of deviations:)A
42 248 :M
(    0.5 - 1.0 kcal/mol)S
194 248 :M
(6)S
243 248 :M
(3)S
292 248 :M
(8)S
341 248 :M
(7)S
390 248 :M
(7)S
439 248 :M
(5)S
488 248 :M
(4)S
42 266 :M
-.044(    > 1.0 kcal/mol)A
194 266 :M
(5)S
243 266 :M
(8)S
292 266 :M
(1)S
341 266 :M
(0)S
390 266 :M
(0)S
439 266 :M
(0)S
488 266 :M
(0)S
37 269 135 1 rF
172 269 1 1 rF
173 269 48 1 rF
221 269 1 1 rF
222 269 48 1 rF
270 269 1 1 rF
271 269 48 1 rF
319 269 1 1 rF
320 269 48 1 rF
368 269 1 1 rF
369 269 48 1 rF
417 269 1 1 rF
418 269 48 1 rF
466 269 1 1 rF
467 269 48 1 rF
42 303 :M
f1_9 sf
-.064(a)A
f1_7 sf
0 3 rm
( )S
0 -3 rm
f1_12 sf
0 3 rm
-.084(The HF/6-31G* calculations used HF/6-31G*-optimized geometries; all others used)A
0 -3 rm
42 330 :M
-.094(MP2\(FULL\)/6-31G*-optimized geometries.  See text for definitions of the composite)A
42 354 :M
-.107("MP4SDQ/TZP" and "LMP4/cc-pVTZ\(-f\)" models.)A
42 375 :M
f1_9 sf
-.097(b)A
f1_7 sf
0 3 rm
( )S
0 -3 rm
f1_12 sf
0 3 rm
-.107(Number of cases in which the ab initio and experimental determinations disagree as to which)A
0 -3 rm
42 402 :M
-.045(conformer is lower in energy.)A
42 423 :M
f1_9 sf
(c)S
f1_7 sf
0 3 rm
( )S
0 -3 rm
f1_12 sf
0 3 rm
-.06(In kcal/mol.)A
0 -3 rm
endp
%%Page: 2 2
%%BeginPageSetup
initializepage
(Halgren; page: 2 of 4)setjob
%%EndPageSetup
gS 0 0 552 730 rC
42 53 :M
f0_14 sf
7.587 .759(TABLE V. ___________________________________________________)J
42 70 :M
3.558 .356(Summary of Comparsions of Conformational Energies vs. Experiment)J
42 86 :M
3.308 .331(and Ab Initio Data\312\(Set 1\).)J
f1_11 sf
0 -5 rm
.922(a,b)A
0 5 rm
42 123 :M
f1_12 sf
-.284(Quantity)A
177 112 :M
f1_10 sf
.368(MMFF)A
187 124 :M
(94)S
215 112 :M
.368(MMFF)A
223 124 :M
.055(94s)A
258 112 :M
.606(CFF)A
263 124 :M
(95)S
292 124 :M
.331(CVFF)A
338 112 :M
.112(MSI)A
328 123 :M
f1_9 sf
-.2(CHARMm)A
376 123 :M
-.1(AMBER*)A
422 124 :M
f1_10 sf
.138(OPLS*)A
461 124 :M
.111(MM2)A
472 136 :M
(*)S
498 124 :M
.074(MM3*)A
37 101 135 1 rF
172 101 1 1 rF
173 101 37 1 rF
210 101 1 1 rF
211 101 37 1 rF
248 101 1 1 rF
249 101 37 1 rF
286 101 1 1 rF
287 101 35 1 rF
322 101 1 1 rF
323 101 48 1 rF
371 101 1 1 rF
372 101 44 1 rF
416 101 1 1 rF
417 101 39 1 rF
456 101 1 1 rF
457 101 34 1 rF
491 101 1 1 rF
492 101 39 1 rF
42 154 :M
f1_12 sf
-.113(Number of conformational)A
42 166 :M
-.065(comparisons)A
187 163 :M
(37)S
227 163 :M
(37)S
266 163 :M
(37)S
306 163 :M
(34)S
345 163 :M
(36)S
385 163 :M
(37)S
425 163 :M
(37)S
464 163 :M
(37)S
504 163 :M
(37)S
37 138 135 1 rF
172 138 1 1 rF
173 138 37 1 rF
210 138 1 1 rF
211 138 1 1 rF
212 138 1 1 rF
213 138 35 1 rF
248 138 1 1 rF
249 138 2 1 rF
251 138 1 1 rF
252 138 34 1 rF
286 138 1 1 rF
287 138 4 1 rF
291 138 1 1 rF
292 138 30 1 rF
322 138 1 1 rF
323 138 7 1 rF
330 138 1 1 rF
331 138 39 1 rF
370 138 1 1 rF
371 138 1 1 rF
372 138 38 1 rF
410 138 1 1 rF
411 138 5 1 rF
416 138 1 1 rF
417 138 32 1 rF
449 138 1 1 rF
450 138 6 1 rF
456 138 1 1 rF
457 138 32 1 rF
489 138 1 1 rF
490 138 1 1 rF
491 138 1 1 rF
492 138 36 1 rF
528 138 1 1 rF
529 138 1 1 rF
530 138 1 1 rF
42 184 :M
-.11(Number of ab initio)A
42 196 :M
-.068(conformers having no)A
42 208 :M
-.192(local force field minimum)A
190 196 :M
(0)S
230 196 :M
(0)S
269 196 :M
(0)S
309 196 :M
(3)S
348 196 :M
(1)S
388 196 :M
(0)S
428 196 :M
(0)S
467 196 :M
(0)S
507 196 :M
(0)S
42 226 :M
-.09(Number favoring the)A
42 238 :M
-.044(wrong conformer)A
190 232 :M
(1)S
230 232 :M
(1)S
269 232 :M
(5)S
306 232 :M
(13)S
348 232 :M
(4)S
388 232 :M
(8)S
428 232 :M
(9)S
467 232 :M
(3)S
507 232 :M
(3)S
42 256 :M
.468 .047(rms Dev.vs. Expt.)J
184 256 :M
.333(0.37)A
224 256 :M
.333(0.38)A
263 256 :M
.333(1.06)A
303 256 :M
.333(2.36)A
342 256 :M
.333(0.78)A
382 256 :M
.333(1.29)A
422 256 :M
.333(1.68)A
461 256 :M
.333(1.75)A
501 256 :M
.333(0.72)A
42 274 :M
-.18(Maximum Dev.)A
184 274 :M
.333(0.99)A
224 274 :M
.333(0.99)A
263 274 :M
.333(4.80)A
303 274 :M
.333(6.11)A
342 274 :M
.333(2.07)A
382 274 :M
.333(4.60)A
422 274 :M
.333(5.64)A
461 274 :M
.333(7.47)A
501 274 :M
.333(2.57)A
42 292 :M
.435 .044(rms Dev. vs.)J
42 304 :M
-.163("MP4SDQ/TZP")A
184 298 :M
.333(0.33)A
224 298 :M
.333(0.33)A
263 298 :M
.333(1.17)A
303 298 :M
.333(2.35)A
342 298 :M
.333(0.73)A
382 298 :M
.333(1.37)A
422 298 :M
.333(1.79)A
461 298 :M
.333(1.62)A
501 298 :M
.333(0.79)A
42 322 :M
.223 .022(rms Dev. vs. GVB-)J
42 334 :M
-.196(LPM2/cc-pVTZ\(-f\))A
184 328 :M
.333(0.28)A
224 328 :M
.333(0.27)A
263 328 :M
.333(1.13)A
303 328 :M
.333(2.32)A
342 328 :M
.333(0.72)A
382 328 :M
.333(1.35)A
422 328 :M
.333(1.70)A
461 328 :M
.333(1.62)A
501 328 :M
.333(0.76)A
42 358 :M
-.098(Number of deviations:)A
42 376 :M
-.11(     1 - 2 kcal/mol)A
190 376 :M
(0)S
230 376 :M
(0)S
269 376 :M
(4)S
306 376 :M
(14)S
348 376 :M
(4)S
388 376 :M
(7)S
428 376 :M
(6)S
467 376 :M
(2)S
507 376 :M
(4)S
42 394 :M
-.11(     2 - 3 kcal/mol)A
190 394 :M
(0)S
230 394 :M
(0)S
269 394 :M
(1)S
309 394 :M
(3)S
348 394 :M
(2)S
388 394 :M
(1)S
428 394 :M
(0)S
467 394 :M
(0)S
507 394 :M
(1)S
42 412 :M
-.11(     3 - 5 kcal/mol)A
190 412 :M
(0)S
230 412 :M
(0)S
269 412 :M
(1)S
309 412 :M
(4)S
348 412 :M
(0)S
388 412 :M
(2)S
428 412 :M
(4)S
467 412 :M
(0)S
507 412 :M
(0)S
42 430 :M
-.11(     5 - 7 kcal/mol)A
190 430 :M
(0)S
230 430 :M
(0)S
269 430 :M
(0)S
309 430 :M
(3)S
348 430 :M
(0)S
388 430 :M
(0)S
428 430 :M
(1)S
467 430 :M
(1)S
507 430 :M
(0)S
42 448 :M
-.104(     7 - 10 kcal/mol)A
190 448 :M
(0)S
230 448 :M
(0)S
269 448 :M
(0)S
309 448 :M
(0)S
348 448 :M
(0)S
388 448 :M
(0)S
428 448 :M
(0)S
467 448 :M
(1)S
507 448 :M
(0)S
37 451 135 1 rF
172 451 1 1 rF
173 451 39 1 rF
212 451 1 1 rF
213 451 38 1 rF
251 451 1 1 rF
252 451 39 1 rF
291 451 1 1 rF
292 451 38 1 rF
330 451 1 1 rF
331 451 39 1 rF
370 451 1 1 rF
371 451 39 1 rF
410 451 1 1 rF
411 451 38 1 rF
449 451 1 1 rF
450 451 39 1 rF
489 451 1 1 rF
490 451 38 1 rF
42 482 :M
f1_9 sf
-.111(a)A
0 3 rm
-.062( )A
0 -3 rm
f1_12 sf
0 3 rm
-.131(This table summarizes the detailed results in Table I of the manuscript.  All energy quantities are)A
0 -3 rm
42 509 :M
-.072(in kcal/mol. The number of possible conformational comparisons is 37.)A
42 534 :M
f1_9 sf
-.12(b)A
0 3 rm
-.06( )A
0 -3 rm
f1_12 sf
0 3 rm
-.143(The ab initio reference conformational energies are the "MP4SDQ/TZP" or GVB-LMP2/cc-)A
0 -3 rm
42 561 :M
-.064(pVTZ\(-f\)  results shown in  Table III of the manuscript.)A
endp
%%Page: 3 3
%%BeginPageSetup
initializepage
(Halgren; page: 3 of 4)setjob
%%EndPageSetup
gS 0 0 552 730 rC
42 53 :M
f0_14 sf
7.433 .743(TABLE VI. _______________________________________________)J
42 70 :M
3.558 .356(Summary of Comparsions of Conformational Energies vs. Experiment)J
42 86 :M
4.053 .405(\(Set 2\).)J
f1_11 sf
0 -5 rm
(a)S
0 5 rm
42 123 :M
f1_12 sf
-.284(Quantity)A
163 111 :M
-.225(MMFF)A
164 123 :M
(94/94s)S
212 111 :M
.327(CFF)A
217 123 :M
(95)S
249 121 :M
f1_11 sf
-.169(CVFF)A
296 115 :M
f1_10 sf
.112(MSI)A
286 126 :M
f1_9 sf
-.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 15817 times since Sat Apr 17 21:16:57 1999 GMT