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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$$ %/P8$$/qW$ !*c`!$$ p!$cb$$$@B8$B$ $/p8$%/QU$ !cP!Y$% h!$cb$$@"8$B$%)/k88$/q%/QT ! %f #P!D $ h!$cb$( IMOL1 , IMOL2 , IAT1 , IAT2 , LENGTH ,, CUT-OFF DIST , TRANSL ? ,$)(255a1) ,;/:> P( Mol. ,i4, :,i6, atoms ; ,i6, -,i6, ; ,80a1)(/ RMS =,f16.6, ; SUP =,f16.6// Rotation axis :,3f13.9, ; angle =,f13.9// - translation rotation, matrix + translation/)(/ TRANSLATIONS WERE NOT CONSIDERED)(f16.9,4x,3f13.9,4x,f16.9)(i8,f12.6,2( /,i8,2x,a2,3f12.6))P(/ Entering SDM algorithm:,i12, distances less or equal than :,f8.3// Substructure computed by SDM:,i12, atoms, ; JUMP :,2f16.6//34x,Distance Atom1 Atom2/)(2i8, /,i8,f16.6,2x,2i8)(/ Pair number,i8, is rejected by SDM:/)(/ WRITE ERROR : EERCO2 =,i2/)(/ READ ERROR IMOL1/IMOL2 : ,i2,/,i2/)(/ Ref. for the SDM algorithm:, Comput. Chem. 1998,22[6],463-465/ Ref. for the RMS numerical algorithm in appendix of:, J. Math. Phys. 1999,40[9],4587-4595/ Author email: petitjean@itodys.jussieu.fr)(/ EIGENVECTOR PROBLEM : FLAG =,i2/)(/ DIMD TOO SMALL : KDS =,i12/)(/ CUT-OFF DIST TOO SMALL : KDS =,i12/)(/ CUT-OFF DIST TOO SMALL : K = KDS =,i12/)?l?o`?p?p?p?p?p?p?p?p???P?(1x,a6, FORMAT :, CAS , HIN , MDL , ML2 , PDB ,, BIO , ISU ? ,$)(a3)(1x,a6,1x,a3, MOLEC FILE NAME ? ,$)(255a1)(1x,a6,1x,a3, COORD FILE NAME ? ,$)( ERROR OPEN ,a6, FILE : ,100a1)????H?\?H?\?H?\?H?\?H?\?H?\?H?\??????????????(f9.6,2x,i6,80a1)(a2,i6,3f16.6,f16.3,f16.6,i6)(!,f9.6,2x,i6,80a1)(f9.6,2x,i6,80a1)(!,a2,i6,3f16.6,f16.3,f16.6,i6)(a2,i6,3f16.6,f16.3,f16.6,i6)P (80a1)(1x) (i2,i6,255(3f16.6))??(i8,i7,i6,2i3,3i2,91a1)(255(i2,i3))(576(i3,i1))(12(3i3))(60(2i3))(43(i3,i2,i4,i3))P 2(80a1)(a4,1x,i6,2x,a3,1x,a3,1x,a1,i4,4x,3f8.3,1x,f5.2,1x,f5.2,6x,8a1) (255a1)  (18a1)@-,@&@-,@-,@(@@-,(80a1)P x@ _ ?Q??ffffff????QR?333333@  (255a1)(@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 ) @x@x@x@x@,@4( >,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(-),<)@T=|׽>Ey0:<V@=|׽@>@>@@@x@x=|׽@@@ @@AtA6@A;`A;AMOL   @ATO  @BON      .      #    3arpl21212 H |  ar .-EeDd0123456789 +-0123456789abcdef0123456789ABCDEF .-0 ?@ -0123456789ABCDEF?@?@@@? x    p    < H??@@???@@??ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz@AB@: ,  b T ^ _ h i P " ` M $0 ]&k@X@C@E@H4@L4@Q@RT@S@fH@q@w@y(@~@@X@0@@4@@@@@@P@@p@0@@X@@`@PAAA`AAA"A(PA+A/A4ADAGAUAXAZAy@A`AAAAAPAAPA0A˰A AA@AݠA@AAP22p s#>@`Fcq|4dx&@ "aP P!   <Ĉ<Ĉ<"88#(88@ @P#"!!01((qs !(!(XX p`0 2H8@@BB@H681 !" 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