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Petitjean,/ Solving the Geometric Docking Problem for Planar and Spatial Sets,/ Internet Electron. J. Mol. Des. 2002,1[4],185-192.// Email: petitjean@itodys.jussieu.fr)(/ NUMERICAL CONVERGENCE PROBLEM : FLAG =,i2/)?d>?X?X?X?X?X?X?X?X?(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)?/?/?/?L?L?L?L?L?L?L?L?L?L?L?L?L?L?Q?Q?Q?Q?Q?Q?Q?]?]?]?]?]?]?](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)??t????(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 ) @@@@@"@eD@eD@eD( >,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(-),<)@u=|׽>Ey0:<V@@=|׽@>@>@0@t@D@D=|׽@@@(@@@AA*A*A04A0A1HA? dLNnPDBLP@<PXP + A A AC C CG G GT T TU U UA A AC C CG G GT T TU U U C G G C A T A U T A U AO2 O4 O6 N1 N3 H1NHN1HN3H1 H3 H21H41H611H21H41H6H2 H4 H6 O2 O4 O6 N1 N3 H1NHN1HN3H1 H3 H21H41H611H21H41H6H2 H4 H6 0INPUT 0OUTPUTxCASHINMDLML2PDBBIOISU SEQUENTIALOLDNEWCASHINMDLML2PDBBIOISUP   $hPendh h!DAPBC! h        H HeLiBeB C N O F NeNaMgAlSiP S ClArK CaScTiV CrMnFeCoNiCuZnGaGeAsSeBrKrRbSrY ZrNbMoTcRuRhPdAgCdInSnSbTeI XeCsBaLaCePrNdPmSmEuGdTbDyHoErTmYbLuHfTaW ReOsIrPtAuHgTlPbBiPoAtRnFrRaAcThPaU NpPuAmCmBkCfEsFmMdNoLrp  # PPEND ENDMDL PHEADERATOM CA N C O PHEADRXATOMPNDendm mol atomsdta forceilmm+y0ml1m-**-vl000nml1 data__text 0Pdata__text0_structure_csd_matching_status perfect match partial match not matched not possibleloop_00 00SSNAME @MOL@ATO@BON . #(4@\3arpl21212ar?@@@ .-EeDd0123456789 +-0123456789abcdef0123456789ABCDEF .-0 ?@ -0123456789ABCDEF??>z򚼯H?@?????`|??@@???@@?????ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz[[v#;@ABCP; ,  b T ^ _ " hi0 i P $0 ` M &k]W@P@J@_@at@d@h\@n@n@op@(@@@@0@@\@@@ @@@@@x@@؀@@|@@pA AA@AA'A(A6A=PAB`AEPAKAO@ATPAYAZA]AlAnA{PAAAA0AApA AA0AB"B+B3B6B:BCBLBPB]PBaPBcPBe @Pp u*`MxN TW9i#$&@ "aP P!   9Lj9Lj9 !68 "((8 " !0 " ! 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