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''8%$ˆ!x/(!$ נTF4'&E0T$ p!!!n& F.Pn&F2F.$c$BPP$c$BF2P8 !!p !!r$c nF2drF.jHFF2BF0BNF*rF,3$c F2rF$HL$B F*rnDdJF.jHNF2FBF0BF*$B F,3HF$LF*rDJ&V$״Sy$@t&R&(. %''8%$ˆ!(!$ נTF4%&e0T$(x!p!.!n& F.Pn&F2F.$c$BPP$c$BF2P8(!p!x !8!p$c nF0dpF.jHFF0BF2BNF*pF,3$c F0pF$HL$B F*rnDdJF.jHNF0FBF2BF*$B F,3HF$LF*rDJ&V*T $$(8S\ %8% T\״(48<@DHLPX''菮( %%%%TI$$$$%&$@ ~$1) "!h p!xP!%,$X% HR yX!p$B$XPr%JH yX!pR%P$B%JrPFZ$Dh p!xP!`$X$F'HR yX!p$NPrR hmX!p-$XPHrR xoX!p$B$XPrR pH yX!p%J PrF`!H$N yX!pR hP$XrmX!pHRP xroX!pR-PrRH yX!p p$P`!$B%J r$T{$xI$ s%&$$(%$$1$@Xe$!yh!pP!%$O%kb yh!ղ$B$ORb%Jyh!ղ%k$B%JRPEF$Ipnx!P!hmX!$N$Ex$Mrx!0$Y$BPR%J pxo!)XR@yX!h pnx!$NERx$Mx!0$Yr$$BR%J Ppxo!)XR@yX!h pnx!R$T$ '<'! %- o8x/!/ x!$@d8$B$$ %,p8$$,W$ !*c`!$$ p!$cb$$$@B8$B$ $,8$%,qU$ !cP!Y$% h!$cb$$@"8$B$%),88$,%,qT ! %f #P!D $ h!$cb$( IMOL1 , IMOL2 , ELIST , ONLYC ? ,$)(255a1) ,;:> (1x,132a1)(/ M. Petitjean,, On the Root Mean Square Quantitative Chirality and/ Quantitative Symmetry Measures,, J. Math. Phys. 1999,40[9],4587-4595// Email: petitjean@itodys.jussieu.fr)?|T?|,?|,?|,?|,?|,(1x,a6, FORMAT :, CAS , HIN , MDL , ML2 , PDB ,, BIO , ISU ? ,$)(a3)(1x,a6,1x,a3, MOLEC FILE NAME ? ,$)(255a1)(1x,a6,1x,a3, COORD FILE NAME ? ,$)( ERROR OPEN ,a6, FILE : ,100a1)?~H?~MOLECULE)(255a1)(i5,5i6)(SMALL/NO_CHARGES//)(@ATOM)  (i7,1x,8a1,3f10.4,1x,5a1,4x,1x,i1,1x,a10,f7.4, )(@BOND)(i6,2i5,1x,i1)(i6,2i5,1x,a2)(@SUBSTRUCTURE/ 1 ,a10, 1 PERM 0 **** **** 0 ROOT ) @}@}@}@}@,( >,130(-),<// MATRICE DE DIMENSION :,i12/)(8d16.6)(/ TRACE = ,d22.15, ; DETERMINANT LU = ,d22.15,/ ,22x, DETERMINANT QR = ,d22.15)(/ TRACE = ,d22.15, ; DETERMINANT = ,d22.15// VALEURS PROPRES :/)(i12, : ,d22.15)(/ VECTEURS PROPRES :/)(8d16.6)(/ PLUS GRAND ELEMENT DE A.U - U.D :,d10.3/, PLUS GRAND ELEMENT DE UT.U - I :,d10.3/,/ DETERMINANT DE U = ,d22.15, ; SYM = ,l1)(/12i11)(/ DIAGNOSTIC FINAL : FLAG =,i12// >,130(-),<)@=|׽>Ey0:<V@=|׽@>@p>@h@D@@=|׽@d@d@̐@l@lAA:A?A@$A@  8YNMDLxxx`INPUT `OUTPUTCASHINMDLML2PDBBIOISU SEQUENTIALOLDNEWCASHINMDLML2PDBBIOISUP   0TPend !DAPBC!         H HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLr  #  (4 (4 (4PEND ENDMDL HEADERATOM CA N C O HEADRATOMNDendm mol atomsdta forceilmm+y0ml1m-**-vl000nml1H<<D<<<<<D data__text Pdata__text_structure_csd_matching_status perfect match partial match not matched not possibleloop_ SSNAME @MOL@ATO@BON . # <3arpl21212har .-EeDd0123456789 +-0123456789abcdef0123456789ABCDEF?@ .-0 ?@? x    p    < H? -0123456789ABCDEF?@@???@@??ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz@ABP; ,  b T ^ _ " ` M P $0 i h]@@)P@+,@-@1@70@7@8@W@@]@^@d@@l@l@m@t@t@u@|`@@0@@@@@@p@0@@X@@`@PA AA`A!A$A*A-A7A@ADAS@AVAXA\@AzAAAAPAAAAAA0AҀA`AנAAAA @//p tT"0`GSPalos4wdp&@ "aP P!   #2(((2 0 Q1#"(" p ("2#( PPC888 '77qx (8@2!(pp(x8(q@04 & P(C(1!@20(A(!@ 4 0 00@q(ADH(PP(0P(EV@@D@@C(HHHHHHA118@(88888801(       18!H " 0!(32  @G (@[AA< !3%$(%"0 1QQ''ل'(A`a Ah (AH!!!00P200X5(@6AAYY..҃18XXh!!(@ !$48!PP`<@ 18dd  G!&& @1 0 $@ !3 @ %2$03! 8$($((%$XX8 "BC$('%Q **ք*(A`a` A((!@@ A"!Aq00@41!20a3(@WAA00S 8UBX0a18(؈(--Ӆ-(H& 20 `B"(1@2  %00 X@`A008(z 80HF7!(4( !%4( !#4( 0(4(  !200H10 0X02(0a18ހ" & pvqxT0 q 0 A!"  % !# 0!A!" # # ! &7!D'0!!! % % &@"'(!!!8pr0 "@ " (02' 0a@@! !!!" @"0! cE 8 (00xa(@! @Bxh @#! 0( (   @BB$10!0RPX" 8"8QP q!(8--ӈ/(tA@A(&(s!@00 A0 ""8 (8@F@@@@F 0AA;; 0  # (@(0 !'!% '  &  1!%(8CAPH(((("(`" 0H1!%$(@ p`" `@@@A 4PA!231@  !%0 8((HAC 0P pA@4 A   @4 @c(8(@P0PDP0PP01180!2@( !&f"# 2 %8 00  A18( P 3@0 03@ 0p q$(00 0"8@Ҁ.A@@N #1(((H8( 01Q8P '(@! "#B##2#" 10(8Dsx11 0 0(2XPa18rr  6 p!'@2 % @1!P5$@ !#0 8!"(8@("(8!P!1P$%!A @ @ ! &@ 1 @p H 5 %0Rx  A@E'! ! p$! x 2A %(A! &(H@ CB! @&(E@Cp`s!a &(`!(( qp4$܀!  !`! !0p#! ! %1 1c %1 1 !" ` !!1Є"' A 1 #  Q08!!1" `"@PP2"0@@""0S0%2"0@$!(( #"% ( " #"%( % 2"@ 0A !`1 ( QPQRPPPR pP`0 @P!`"@p0@Ѐ0PPRUPRQR P`0 !  bq!p(@ @PPc8 !! 3(# A ` A0` B01 " !08 ߀#H! `P`PPP8!`  1Q214pPP@038C $(40HC(850(250P( #( (@A@@ 8@AE!$aa ( ( ! ( &(Hh 0% 00C$" !8" ((h!H(! C ! @``" d%h0 ! ( $c!!!0Ѐ?0QQ2X`4Q@P0XQPR!(D!P0(1 !  !!@b(  #`004`%@P ! @P!`#0@ "!#1005!0 0ЀP0"20 !(q 0 30(q  "0(qpp( `0# (1 !  !! $0p$!!$( !`0 ( t( !  1"(%( vpq!' s(!"@Hqu @D(("T !$0#(7(  #xtp & @( X( ! "fa q`x4p " cP8 0000010 02eH(  %QUU! ah01Pb`fB@@q ``h!! !a(   5!4@(!&  @17 %(!10105'P0(!010288P(  " (!8#(1q(P(!!" ! ab"acaPP$ֈ*ֈ*Հ+!!"ӈ- ! f @ %  04C1@00 0`00@0!0A@0@&3 PPQ"1` (  1008 p! (#(pu! " #$3P@8 0  !  0 !!   (   0 !!  0  ! 4 0  ! Tpx (@$&$ 2 (  @ S "@pp"@0(1 !  !!FH @'&! Pa t" 0!%` 0`e1vw! 0 678 'r'  %!('!(!((&0"( ###8% d ' "!(&& ! 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