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Petitjean, Interactive Maximal Common 3D, Substructure Searching,/, with the Combined SDM/RMS, Algorithm, Comput. Chem. 1998,22[6],463-465,/,/, Email: petitjean@itodys.jussieu.fr)? ( IMOL1 , IMOL2 , ITERMX , CUT-OFF DIST ? ,$)(255A1)  ( MOL. ,I4, :,I6, ATOMS ; ,80A1)( KIT =,3I8, ; N =,2I6, ; RMS , SUP :,4F13.6)(20I6)( EERCO2 =,I2) ( KIT =,I6, ; DIMD TOO SMALL : KDS =,I12,/, CUT-OFF DIST MAY BE TOO LARGE)( KIT =,I6, ; CUT-OFF DIST TOO SMALL : KDS =,I12)( KIT =,I6, ; CUT-OFF DIST TOO SMALL : K = KDS =,I12)`( KIT =,I6, ; EIGENVECTOR PROBLEM : FLAG =,I2)(80A1)(A4,1X,I6,2X,A3,1X,A3,1X,A1,I4,4X,3F8.3,1X,F5.2,1X,F5.2,6X,8A1)(1X,A6, FORMAT :, CAS , HIN , MDL , ML2 , PDB ,, BIO , ISU ? ,$)(A3)@@(1X,A6,1X,A3, MOLEC FILE NAME ? ,$)|(255A1)(1X,A6,1X,A3, COORD FILE NAME ? ,$)|@@@@( ERROR OPEN ,A6, FILE : ,100A1)        H HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLr# (80A1)(1X)(T(I2,I6,255(3F16.6))T(255A1)P  (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)(18A1)$ $ SSNAME !!!!!!!!!!!!!!!(255A1)!!(@MOLECULE)("(255A1)D"(I5,5I6)`"(SMALL,/,NO_CHARGES,/,/)"(@ATOM)"(I7,1X,8A1,3F10.4,1X,5A1,4X,1X,I1,1X,A10,F7.4, )#(@BOND)D#R#(I6,2I5,1X,I1)(I6,2I5,1X,A2)#(@SUBSTRUCTURE,/, 1 ,A10, 1 PERM 0 **** **** 0 ROOT )(80A1)######%%%&&&%%%&&&%%%&&&(I8,I7,I6,2I3,3I2,91A1)(255(I2,I3))(576(I3,I1))(12(3I3))(60(2I3))(43(I3,I2,I4,I3))?@ .-0 0123456789ABCDEF -?-DT! @;??CABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz?@@@?@?@+w++,P,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(-),<)0123456789 .-EeDd +-0123456789abcdef0123456789ABCDEF?@@k???@@??@@??=)~lO3!~mW?'``T0123456789ABCDEFX0ŠҊ"2BRbr‹ҋ"2BRbrŒҌ"2BRb, l L(  /` (oooAdd$<3b|%q 3Xr .Xl !bv! M1h(;!g$B?!  %!="S#j%&12345 60 8I 9c ; = > ? @ A B C0 DI E` Fy G H I N Q R9 SQ Tj V Y o r u {6 |S o  8 R F   +"jG3;BE0nRY ])fkPshx! #$%& "d(dpudp$<3b|%q 3Xr .XcvAYm !"#%&1 2#3:4S5k689;=>?@-ADB\CrDEFGHIN<QTRtSTVYor4uN{g| #>Zs*.9>CHMS_+hBVGk #<TnH#=u !/"G7[8q9C QM+eZ{ag Y )!o!!!=""""##X####$$A$h$$$$$%0%X%%%%%%%%A&H 1&R r&F&0&&B &&'#*'$C'%]'&1&w''''4(k((()R))))E***=***++8+Q+g++++++',^,,,-,$ p-D D D&D/DADLDDDDDDDDDDDD!@D#FD$QD%YD&aD'hD(kD)nD,sD-yD.D/D0D2D3D5D6D7D8D9D; D<D=D?"DA$D8'DC,DF`DGoDHq-@ (-@ 1-@ :-@ C-@ L- T- ]- q$yd(df-d$<3b|%q 3Xr .XE------.E..... .!."/7!/86/9K//C/ 0I0Ma0001Z%1d1aw1g11;2|222>333 4:4c444445#\5t55556#676[6o66666677%ZA&1&R @*7 B7!Z7"p7#7%7&7172738485386M88f898;8=8>8?8@9A9B69CM9Df9E}9F9G9H9I9N#:Q<:RU:Sm:T:V:Y:o;r;u9;{T;|q;;;;;<<9<V<p<0&&B 1&<<'<5=j===>I>>)>?J?a?=*w?**++8+Q+g++++??',?@U@-m@<$@-@5@["A$0ADDDD #D!/D"=D$FD&OD(VD-hD.nD/wD0}D3D7D8D9D:D=D?D@DADBBA@LA@$]A$IDIDKDS DTDUDV'DW1DY3DZ9DWCD]LlA@IuA(JTL$QA$dDdDeDfDgDe(Dh1Di3lA@d1$;dC(dPAdP$<3b|%q 3Xr .XE%ZA&1&R @&&B 1&***++8+Q+g++++m@<$A$PADD DD%D`DfD%oD&yD$D D!D"D#D'BA@A@Ao$A$/ B-B- !B-D/D3D4D5+D62D88D9cD:e+B@-6B@0BB1e$pbB$BpB@DBDF DHDI'DK4DLCDMMDNSDPyDQDRDSDTDUDVDXD[D\D^D`DaDc De;DfADhSDs]DufDvqDwwDxDyzBC+B@CBDB@EA@EBF$d0(d0Bd0$<3b|%q 3Xr .XcvABBByB0CsCCC*DZDDDHm@<$1D%A&H 1&R &&BD1&***++8+Q+g++++D 1ELE~E.EE9 F 3.F$^0@F\D^Dd BBDJDKBTDd$Dz(D{>D~DDFDMD]D`DgDpDuJF@\TFbu$z]F$nFwF DD DD#D*D,DGDbDkD{DDDDDDDDD D:DDDDF@F@F&D/$F$tDDD DD)D.D8DADHDODTD^DgDnDuDzDDDDF@$F$FDD DDD%D/D4DPDUDmDxDDDDDF@zBF@F@$G$FDD DDD.D4DQDXD\DeDDD D D DDDF@G@F@$!G$x0G9G wFDDD DD"D$D+D 4BG@$9KG ZG tG G G *G +G %G & H (H (.H ,D9D:D;D?J@lA@K@KKKKKK@K$L$F(JDDFDH DIDJ)DK<DLJDM_DNjJ@D LFKGbK@Gj$qL$VJTDVDWDX DYDZ)D[2D\9D]=D_ED`QDbTDcaDWfDffDghJ@T$m#L$n JlDnDqDr%D1D3DODSDTD\DkDoDuD|D|DDJ@l1L@o:L@1|$GL$nFDDDDD(D/D8D?DDF@$FUL$cLrL }LDD DDPDnDDDDDDDDDDDD D"D@DHDDDDDDDDDDDD+D3D9DFD`DjDsD}DDDDDD D D DDDDDL@F@L$L$ԷDD DL$L$DDD5DI$KL L L L M  M(TDM eM tM M d;(d@Md@$<3b|%q 3Xr .XE%ZA&1&MFM?*7 B7!Z7"p7#7%7&7172738485386M88f898;8=8>8?8@9A9B69CM9Df9E}9F9G9H9I9N#:Q<:RU:Sm:T:V:YMo;r;u9;{T;|q;;;;;<<9<V<&&B *5N**++8+Q+g++++KN-aNNNNNNRN2OaOOOO)P]PPPQ=Q|QQRCRuRRR0SnSSSTETvTTT*UaUUUVRVVVWGWWWW3XhXXXY=YtYYYZbZZ5Nm@J@Z-Z5%[_[[[[[ [ \&&`/(\ '9\$/@nF-J- D/D3D4D5D6'D82D9FD:UD;WD<]D=bD>fD?pD@|DADBF@-K\@1J@1W\@1`\@1$j\$JиJHDJDN DODP!DQ$DR,DS<DTBDUEDVIDWNDXQD]SDXcDYfDZrD[D\D_D`J@HJ@K{\@KF@L$\$hhJfDhDiDjDkDl1J@f$3\$w9GuJu \uDwDxDz D{D|#D}=D~@DK\@u$P\$\DD DD%DZDnD{DDDDDDDDDD5D>DjDtDzD|DDDDDDDDD%D,D3D9D@DiDDDDD+ D DCM DD4D:DDD[DDDD+D DCMDD&D5D?DyDDDDDDDD!D>D tD zD D DDD\@\@\J@]]A@K$&]$5]@] K]DDDD%D(D+D ;D!BD"ZD#wD$D%D&D'D(D*U]@`]@j]]]@]@w$](&`Td(d]d$<3b|%q 3Xr .XE%ZA&1&R @&&B 1&***++8+Q+g++++]$A