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H/H-@!F!iH-$CP-EF$ՂF$F&#$$ߥ('-h-p%$%gpp%$gp( *"@x%&-$  X%2"@ `-%$`-% C % `%@X%$%b$K`-H%F+$8@߯@x!%/(*'# x%'#q-  0%H!N-`D * P%% 88-I!N-EF F (EF!<E%J@0%F )%J$8-F F&>E$߬ ߲߱߶ߦ߼(߾ߤHߥg9&&߼ ߲H߶%߾߼(߲߱߶ ߱g++ +C$@ / *ߥHh-d$Hm/ *'2@P% ``-%88-I!N-CF$$`-Cߧ88!$'*`'* 8%'*@)@h%%q$#$B 00FP! PNP-@%/ *D``-%88-"!n-aF$B!N-@F!$`-@0!%P-@%$]-H%gp( <$!H$T!-$QBTX$QCX߼ ߰߿߲(ߴgXPH80(5 %%ߗ`$ߑ`$--$!-$-%-$-` %ߙ(%$ $@ $ %$$ߙ$W(- (-$$"-$-PA- %ߙ`(%$ $$$ư-c-߼ ߰߱H߲(߳Xߴ߶P߿߷8߾0gPH@80( 5 %%$ߗ`$ߑ`$--$!-$-$$@%W--` %ߙ(%$ $@ & %$$ߙ$Q(- (- $$B-$- %ߙ`(%$ $$$ư-c-߼ ߰߱H߲(߳Xߴߵ@߶P߿߷8߾0gPH@80( @ %%$ߗ`$ߑ`$--$!-$-$ %%` %ߙ(%$ $@ ` % %ߙ(%$ $$ߙ(%$ $@ &R %ߙ(%$ $ $$-$U- %ߙ`(%$ $$$ư-c-߼ ߰߱H߲(߳Xߴߵ@߶P߿߷8߾0g(/' M. 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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