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Petitjean, Applications of the Radius-Diameter Diagram to'/' the Classification of Topological and Geometrical Shapes of'/' Chemical Compounds, J.Chem.Inf.Comput.Sci. 1992,32[4],331-337'//' Email: petitjean@itodys.jussieu.fr')(/' MOLECULE',I6,' :',I6,' ATOMS'/1X,132A1)(' 3D CONVEX HULL :',I6,' FACES ,',I6,' EDGES ,',I6,' CONVEX-EXTREMAL POINTS :')(I7,4X,A2,I7,3F13.6,4X,A3,1X,A3,1X,A1,I4)(/' 3D MOL. MEAN POINT:',3F13.6/' 3D HULL MEAN POINT:',3F13.6//' 3D HULL : SURFACE =',F16.6,' , VOLUME =',F16.6)(/' DIAMETER =',F16.6,' ; D-EXTREMAL POINTS :')(/' RADIUS =',F16.6,' ;',I2,' R-EXTREMAL POINTS :')(/' MIN SPHERE CENTER :',3F13.6/' BARYCENTRIC COORDINATES :',4F10.6)(/' GEOMETRICAL CONVEX-SHAPE COEFFICIENT :',F10.6/' SURFACIC CONVEX-SHAPE COEFFICIENT :',2F10.6/' VOLUMIC CONVEX-SHAPE COEFFICIENT :',2F10.6/)(' NUMERICAL PROBLEM DURING MINIMAL SPHERE SEARCH')(' ALL ATOMS ARE COPLANAR',' ; UNABLE TO GENERATE 3D CONVEX HULL')(1X,A6,' FORMAT :',' CAS , HIN , MDL , ML2 , PDB ,',' BIO , ISU ? 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0123456789abcdef0123456789ABCDEF0123456789ABCDEFABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz,?$?.?I?rh?L#?Kb?G?Ip?I?I԰?I??KY?K_p?G9?Gu`?K @?KR@?I) ?I?I?I".D027T=>Xgop\v~~~$8|X $(P|( !8$x't*.RU`gjn(r @` # .-EeDd -+ -0. -@ !TD-/</4/4INPUT OUTPUT(A3)ISUBIOPDBML2MDLCASHIN (255A1)OLDNEWCASHINMDLML2PDBBIOISUWdWdWdWdWdWdWd]]]]]]] P(80A1)end !DA!PBC (1X)~  4(80A1)END ENDMDL HEADERATOM CA C N O HEADRATOMN(255A1)endm mol atomsdta forceilm+y01-*vn (18A1)data__text (80A1)data__textloop_ (255A1) . #(255A1)3arpl21arl@?@@Z\\@??cdcd@?@)!TD-@?UUUUUUx@_ ?Q???ffffff???QR?333333@@$?@?@:> _P 2   Ȃ > ȁ < X  ă g   H  մ  " T / ΰ   ,   ^      9 <  ~  o  fЃ  `  V  T  E  ?  <  ( 4 'X   h   (   t    Ѓ  萂  T    l  x   ( @hHpȃȌЋȅȃȃpȈЃȄ؄؅؋ЊІЅȃ؃؃؃؃؃؄؄؃؃ȊЃȄ؄؄؉ЊІЈȃȋЃȄ؄؅؋ЊІЅȃ؄ȃȊЃȄ؄؅؋ЊІЅȃ؃؃ؒ؈؄؈؄؃$bPX`ЃЃЃЅЃЅЄЅЅЃЅЃЅББББh  "8(Уx0ؔ8K8(0(0Ѕ0(((((08Є8؆ȑЊЄȇ؆؇؇؇؇Ȅ؆ȑЊЄȇ؆؇؇؇؇ȄYЄЄ8ЄH Є8b b|Ȓh 00(((88jzhqT00000000ȄȄȃȆȅȃȄȐȅȊȅȊȊȄȈȄȈȆȄȄȈ00000000000006ЄЄHH ІІІІІЈЙЙЌЄȍЉЉЈȉ؇؇؇؇ؓЌІІЈЊ\hЄЄЄH 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