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Chem. 1998,22[6],463-465// Email: petitjean@itodys.jussieu.fr)( IMOL1 , IMOL2 , ITERMX , CUT-OFF DIST ? ,$)(255a1) ,;/:> P( MOL. ,i4, :,i6, ATOMS ; ,80a1)P( KIT =,3i8, ; N =,2i6, ; RMS , SUP :,4f13.6)(20i6)( EERCO2 =,i2)( KIT =,i6, ; DIMD TOO SMALL : KDS =,i12/ CUT-OFF DIST MAY BE TOO LARGE)( KIT =,i6, ; CUT-OFF DIST TOO SMALL : KDS =,i12)( KIT =,i6, ; CUT-OFF DIST TOO SMALL : K = KDS =,i12)( KIT =,i6, ; EIGENVECTOR PROBLEM : FLAG =,i2)??Q?,?,?,?,?,?,?a?b(?b(?c?c?c???8????8??(1x,a6, FORMAT :, CAS , HIN , MDL , ML2 , PDB ,, BIO , ISU ? ,$)(a3)(1x,a6,1x,a3, MOLEC FILE NAME ? ,$)(255a1)(1x,a6,1x,a3, COORD FILE NAME ? ,$)( ERROR OPEN ,a6, FILE : ,100a1)????X?l?X?l?X?l?X?l?X?l?X?l?X?l??????????????(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)@1L@*@1L@1L@,`@1L(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 ) @$@$@$@$@@D( >,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@@=|׽@Ű>@0>@(@@Ψ@Ψ=|׽@$@$@P@,@,AAE AJ@AJAKHA ?  !!!<!<!h!h!!!!" "D"#INPUT #OUTPUT#XCASHINMDLML2PDBBIOISU#h#h ####SEQUENTIALOLDNEW####CASHINMDLML2PDBBIOISUP$$ $$ $ $$$%%HPend%H %H!DAPBC! %H        H HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLr%P%d %d # %%%%%%%%%%%%%%%%%%&0PEND ENDMDL &0HEADERATOM CA N C O &0HEADR&8ATOM&0ND&endm &mol &atomsdta &&&forceilmm+&y0&ml1&m-**-&vl000&nml1 &data__text& 'Pdata__text'_structure_csd_matching_status perfect match partial match not matched not possibleloop_'' ''SSNAME '@MOL'''@ATO''@BON' '''''. 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