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R(g.a,L(K(O(n*(uC(),P)))),L(K(O(v*P))),L(K(O($*P))),L(K(O(Q*P))))}}y=S(f.w+1);C=S(f.w+1);\nfor(l=1;l<=f.x;++l)h=f.K[l],o=f.L[l],n=f.M[h],v=f.M[o],++C[h],++C[o],y[h]=y[h]/C[h]+v/C[h],y[o]=y[o]/C[o]+n/C[o];DC(g,f.r.r);o=MC(f.r.s);$=S(f.w+1);v=S(f.w+1);n=t(OC,q,96,f.w+1,0);for(l=1;l<=f.w;++l)h=PC(f,l),(null==h||1>h.length)&&(h=va),3==f.b[l]&&0=y[l]-f.M[l]?0-(y[l]-f.M[l]):y[l]-f.M[l])<(f.r?25*f.r.J:25)/3&&(E=!1),2=y[l]-f.M[l]?0-(y[l]-f.M[l]):y[l]-f.M[l])<\n(f.r?25*f.r.J:25)/10&&(Q=!0),u=h,J=j,f.r.Ub&&0y&&(y=1),C/=y,y=u/y,w=4*C,u=4*y,E=S(5),J=S(5),E[0]=f.M[h]+w,E[1]=f.M[o]+w,J[0]=f.O[h]-u,J[1]=f.O[o]-u,E[3]=f.M[h]-w,E[2]=f.M[o]-w,J[3]=f.O[h]+u,J[2]=f.O[o]+u,E[4]=E[0],J[4]=J[0],106!=f.r.i&&\nSC(g,E,J,5),106==f.r.i&&TC(f,f.K[f.H],f.L[f.H]))){C=0;for(l=1;l<=f.w;++l)0~~(f.w/2))for(l=1;l<=f.w;++l)0=a.i&&(a.i=213);for(b=1;14>=b;++b)kC(a,d,b,\n1),kC(a,d,b,2);a.i=c;FC(a.dc,a._b.a,0,0)}}\nfunction xC(a,b,c,d,e){var f,g,l,h,n,o,v,u;n=d/4;o=2+n/2;g=2+n;u=c+10*d/24;h=u+n;v=b+d;e?(l=2+b,f=o+b,g+=b):(f=v-o,l=v-2,g=v-g);R(a.a,L(K(O(l*(uC(),P)))),L(K(O(u*P))),L(K(O(f*P))),L(K(O(h*P))));R(a.a,L(K(O(g*P))),L(K(O(u*P))),L(K(O(f*P))),L(K(O(h*P))));l=n/3-0.5;R(a.a,L(K(O(f*P))),L(K(O((u+l)*P))),L(K(O(f*P))),L(K(O(h*P))));f=d-o-4;c=c+o-l;d=d-4-l-1;h=270;e?(b+=o,e=270):(b=v-f-o,h*=-1,e=-90);VC(a.a,L(K(O(b*P))),L(K(O(c*P))),L(K(O(f*P))),L(K(O(d*P))),L(K(Math.round(e))),L(K(Math.round(h))))}\nfunction cC(a){var b,c;c=b=0;a.K&&(b=a.K.b,c=a.K.a,a.G?c-=16:(b=I(b-a.eb),c=I(c-3*a.eb)));a=new WC;a.b=b;a.a=c;return a}\nfunction XC(a,b,c){var d,e,f,g,l,h;if(0==b.indexOf("$RXN")){a.Db=0;a.Ob=!0;a.sb=!0;d=YC(b);l=new iB(b,d,!0);b=j;for(e=1;5>=e;++e)b=ZC(l,d);e=$C(aD(Nu(b.substr(0,3)),10)).a;g=$C(aD(Nu(b.substr(3,3)),10)).a;ZC(l,d);for(b=1;b<=e+g;++b){for(f=j;!(h=ZC(l,d),null==h||G(h,"$MOL"));)f+=h+d;a.nb[++a.Db]=new bD(a,f)}$B(a,1,e,1);$B(a,e+1,e+g,3);a.o&&im(a.o,"readRXNFile")}else{a.fb=new bD(a,b);if(!a.fb||0==a.fb.w)return a.tb=!0,a.R="ERROR - problems in reading/processing MOL input",a.Be(a.dc.d),!1;d=a.Ob||a.sb;\nnull!=a.p&&a.fb&&cD(a.fb,a.p,!0);null!=a.q&&a.fb&&cD(a.fb,a.q,!1);l=dD(a.fb,!1);if(1==l)d||(a.Db=0),a.nb[++a.Db]=a.fb;else{a.sb=!0;d=!1;for(b=1;b<=l;++b)a.nb[++a.Db]=new eD(a,a.fb,b)}d?a.k=a.Db:a.k=1;a.fb=a.nb[a.k];$B(a,1,l,0);a.o&&im(a.o,"readMolFile")}null!=a.Bb&&mB(a.Bb,null);a.o&&a.kf(a.o);c&&a.Be(a.dc.d);return!0}function Sq(a,b){a.tb=!0;a.R=b}function KC(a,b){var c;c=Math.round(b);100>c&&(!NB[c]&&(NB[c]=new Oz(Lb,0,c)),!PB[c]&&Am(PB,c,new jA(NB[c])),a.r=NB[c],a.s=PB[c])}\nfunction Wq(a,b){var c,d;if(0==b)return!1;XB(a);c=a.i;a.i=b;if(300>=b)switch(a.wb=!0,a.ub=!0,b){case 102:fC(a);a.o&&im(a.o,id);null!=a.Bb&&mB(a.Bb,null);a.o&&a.kf(a.o);break;case 110:a.vb=!0;a.i=c;a.gb.a!=a.gb.b&&a.gb.a.b!=a.gb.b?a.n&&(++a.Db,a.k=a.Db,a.n=!1):(a.tb=!0,a.R="No more undo");if(!(a.gb.a!=a.gb.b&&a.gb.a.b!=a.gb.b))break;fD(a,gD(a.gb));a.o&&im(a.o,"undo");null!=a.Bb&&mB(a.Bb,null);a.o&&a.kf(a.o);a.vb=!0;break;case 111:a.i=c;if(a.gb.a.c)a.n&&(++a.Db,a.k=a.Db,a.n=!1);else{a.tb=!0;a.R="No more redo";\nbreak}if(!a.gb.a.c)break;d=a.gb;if(!d.a.c)throw new Xu("Cannot redo. Index is out of range.");if(!d.a.c)throw new Xu(Ob);d.a=d.a.c;fD(a,d.a.a);a.o&&im(a.o,"redo");null!=a.Bb&&mB(a.Bb,null);a.o&&a.kf(a.o);a.vb=!0;break;case 152:a.i=c;d=a.Rb;d.a=b&&(a.j=19+(b-1301));0=g;++g){f=0;for(c=1;c<=a.Db;++c)nD(a.nb[c])==g&&(l[g][++f]=c);l[g][0]=f}d=d+"$RXN\\n\\n\\nJME Molecular Editor\\n"+(xD(l[1][0],3)+xD(l[3][0],3)+aa);for(c=1;c<=l[1][0];++c)d+=ma+yD(a.nb[l[1][c]],e);for(c=1;c<=l[3][0];++c)d+=ma+yD(a.nb[l[3][c]],e)}else{1g&&(g=d.O[c]),d.M[c]c;++c)Am(o.b,o.c++,null),Am(g.b,g.c++,null);for(c=1;c<=d.w;++c)null==d.c[c]||0==d.c[c].length||\n(G(d.c[c],"abs")?Mi(e,new M(c)):0==d.c[c].indexOf("mix")?(h=aD(Ou(d.c[c],3),10),n=null,g.c>h&&(n=(Fz(h,g.c),g.b[h])),null==n?l=new Ji:l=n,Mi(l,new M(c)),Kz(g,h,l)):0==d.c[c].indexOf("or")&&(h=aD(Ou(d.c[c],2),10),n=null,o.c>h&&(n=(Fz(h,o.c),o.b[h])),null==n?l=new Ji:l=n,Mi(l,new M(c)),Kz(o,h,l)));f+=DD("MDLV30/STEABS",e);if(0=e;++e)if(ca.K.a-a.eb-1)return!1;a.qb=!0;c=I(c-a.eb);d=I(d-(2*a.eb+a.$));if(0=a.i)a.W=2,KD(a.fb),qD(a,vc,a.fb.G),YB(a);else if(230==a.i)a.W=3,qD(a,wc,a.fb.G),\nYB(a);else if(233<=a.i&&262>a.i)LD(a.fb,!1),qD(a,uc,a.fb.G),YB(a),a.W=3;else if(107==a.i){if(a.Mb.b)return!0;vD(a.fb,a.fb.G,a.Mb.Cg());a.fb.p=!0;qD(a,"addAtomQuery",a.fb.G);YB(a)}else if(105==a.i)(d=MD(a.fb,!1))?qD(a,"markAtom",a.fb.G):qD(a,"unMarkAtom",a.fb.G),YB(a);else if(113!=a.i)if(300d.length&&(d=kc),vD(a.fb,a.fb.G,d)),qD(a,mg+a.j,a.fb.G),YB(a)}else e=\n!1}else if(0c&&(c=b);if(0==c)break;pD(d,c);d.a[c]=0}a.o&&ID(im(a.o,"delBondGroup"),a.fb.G,a.fb.H,a.k);null!=a.Bb&&mB(a.Bb,null);a.o&&JD(a,a.o);a.fb.H=0;YB(a)}else if(201==a.i)ND(a.fb,a.fb.H),a.o&&ID(im(a.o,"setBondStereo"),\na.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a);else if(202==a.i||205==a.i)1==a.fb.i[a.fb.H]&&0==a.fb.E[a.fb.H]?(a.fb.i[a.fb.H]=2,a.o&&ID(im(a.o,ng),a.fb.G,a.fb.H,a.k)):(a.fb.i[a.fb.H]=1,a.fb.E[a.fb.H]=0,a.o&&ID(im(a.o,"setBondSingle"),a.fb.G,a.fb.H,a.k)),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a),a.fb.E[a.fb.H]=0;else if(203==a.i)a.fb.i[a.fb.H]=2,a.fb.E[a.fb.H]=0,a.o&&ID(im(a.o,ng),a.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a);else if(204==a.i)a.fb.i[a.fb.H]=\n3,a.fb.E[a.fb.H]=0,a.o&&ID(im(a.o,"setBondTriple"),a.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a);else if(206<=a.i&&229>=a.i)a.W=2,KD(a.fb),a.o&&ID(im(a.o,"addRingBond"),a.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a);else if(107==a.i){if(!a.Mb.b)return!0;d=a.Mb.Cg();a.fb.i[a.fb.H]=9;a.fb.j[a.fb.H]=d;a.o&&ID(im(a.o,"setQueryBond"),a.fb.G,a.fb.H,a.k);null!=a.Bb&&mB(a.Bb,null);a.o&&JD(a,a.o);YB(a)}else 105==a.i?(d=a.fb,b=a.fb.H,d.r.Z=!0,d.r.Xb?(d.o=-1,c=d.K[b],b=\nd.L[b],f=d.d[c],g=d.d[b],l=4,f==g&&0=a.i)return!1;++a.Db;a.k=a.Db;a.nb[a.Db]=new gC(a);a.fb=a.nb[a.Db];a.yb=!1;202<=a.i&&204>=a.i||205==a.i?(OD(a.fb),a.fb.x=0,a.fb.C[1]=0,a.fb.M[1]=c,a.fb.O[1]=d,a.fb.G=1,a.fb.I=1,a.W=1,b=a.fb,U(b,\nb.G,0),205==a.i?(a.fb.M[2]=c+21.65,a.fb.O[2]=d-12.5,a.fb.n[0]=1,a.fb.n[1]=2,a.fb.y=1,a.o&&ID(im(a.o,"addChain"),a.fb.G,a.fb.H,a.k)):a.o&&ID(im(a.o,tc),a.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o)):206<=a.i&&229>=a.i?(a.fb.N=c,a.fb.P=d,a.W=2,KD(a.fb),a.o&&im(a.o,vc),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o)):300d.length&&(d=kc),vD(a.fb,1,d)),qD(a,"addAtom",a.fb.G)):\n230==a.i?(PD(a,null,!0),a.o&&im(a.o,wc),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o)):233<=a.i&&262>a.i?(OD(a.fb),a.fb.x=0,a.fb.C[1]=0,a.fb.M[1]=c,a.fb.O[1]=d,a.fb.G=1,LD(a.fb,!0),a.o&&im(a.o,uc),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o)):LA();YB(a)}else e=!1;e&&(sD(a.fb),a.ub=!1,a.wb=!1,a.vb=!0,zB(a))}return a.ob=e}\nfunction QD(a,b,c,d){var e,f;if(a.G&&!a.H||!a.qb||FD(b))return!0;a.tb=!1;c=I(c-a.eb);d=I(d-2*a.eb);e=c-a.bc;f=d-a.cc;if(2==a.W||3==a.W||9==a.W)return!0;if(1==a.W){a:{b=a.fb;e=c;f=d;var g,l,h,n,o,v,u;b.G=0;b.M[0]=e;b.O[0]=f;g=RD(b,0,1,b.w);if(0g&&(g=1);h/=g;l/=g;o=g/2/Math.tan(0.5235987755982988);v=e-b.M[n];\nu=f-b.O[n];n=-g/2+v*l+u*h;h=u*l-v*h;if(0>n)if(1b.O[2]-b.O[1]&&0f-b.O[1]&&(b.O[2]=b.O[1]-g/2),0>b.M[2]-b.M[1]&&0e-b.M[1]&&(b.M[2]=b.M[1]-0.866*g);else{if(2==b.C[b.n[0]]&&(o=b.J[b.n[0]][1],o==b.n[1]&&(o=b.J[b.n[0]][2]),l=b.M[b.n[0]]-b.M[o],h=b.O[b.n[0]]-b.O[o],g=Math.sqrt(l*l+h*h),1>g&&(g=1),h/=g,l/=g,v=e-b.M[o],u=f-b.O[o],e=u*l-v*h,\nv=b.M[b.n[1]]-b.M[o],u=b.O[b.n[1]]-b.O[o],f=u*l-v*h,0f||0>e&&0=h?0-h:h)>e){++b.y;if(100g&&(g=1),b.M[b.w]=b.M[b.I]+25*(l/g),b.O[b.w]=b.O[b.I]+25*(h/g)}a.y=!0}else if(113==a.i&&0a.K.a-a.eb-1||c>=a.K.b-1);c=I(c-a.eb);d=I(d-2*a.eb);l=!1;f=0;b=1;a:for(;b<=a.Db;++b){e=0;if(!g){e=a.nb[b];for(var h=c/a.J,n=d/a.J,o=void 0,v=void 0,u=void 0,w=void 0,y=o=o=o=w=o=void 0,E=void 0,C=void 0,J=v=u=o=o=void 0,ta=void 0,Q=void 0,y=0,C=((EB(),MB)?350:170)+1,E=1;E<=e.x;++E)o=TD(h,n,e.e[E],e.f[E]),ou+C||(o=ta*o+Q*w,0>o||(u=Math.sqrt(u),v=Math.sqrt(v),o/=u*v,1<=o||(o=1.5707963267948966-Math.acos(o),o=v*Math.cos(o),o*=o,oe?-e:0;f=b;l=!0;0e&&(l=!1,a.nb[b].H=0);break a}else if(UD(a,0),0b.C[c]&&(YD(b),d=b.n[b.y-1],b.K[b.x]=c,b.L[b.x]=d,b.J[c][++b.C[c]]=d,b.J[d][++b.C[d]]=c),pD(b,b.w));b.F=!1;YB(a)}else a:{b=a.fb;var e,f;c=RD(b,b.w,1,b.w);if(0!=c){--b.w;for(f=1;fb.i[f]?(++b.i[f],b.E[f]=\n0):Sq(b.r,"Maximum allowed bond order is 3 !");break a}6==b.C[c]?(--b.x,--b.C[b.I],Sq(b.r,"Not possible connection !")):(b.L[b.x]=c,b.J[c][++b.C[c]]=b.I,b.J[b.I][b.C[b.I]]=c,b.e[b.x]=L(K(O((b.M[b.I]+b.M[c])/2))),b.f[b.x]=L(K(O((b.O[b.I]+b.O[c])/2))))}}eC(a.fb);a.y&&(b=a.gb,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,gD(b),b.a.c=c),a.o&&ID(im(a.o,tc),a.fb.G,a.fb.H,a.k),null!=a.Bb&&mB(a.Bb,null),a.o&&JD(a,a.o),YB(a),a.y=!1);b=!0}else 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c,d;0==b&&(b=a.w);for(c=a.w;c>a.w-b;--c)d=RD(a,c,1,a.w),0!=d&&(a.M[c]+=6,a.O[c]+=6)}\nfunction EG(a,b,c){var d;for(d=1;d<=a.x;++d)if(a.K[d]==b&&a.L[d]==c||a.K[d]==c&&a.L[d]==b)return d;return 0}function MG(a,b,c){var d,e,f,g;e=eh;for(f=g=0;;){++g;for(d=1;d<=a.w;++d)if(Ys(c[d])){e=c[d];break}for(d=1;d<=a.w;++d)Ys(c[d])&&!Os(c[d],e)&&(e=c[d]);for(d=1;d<=a.w;++d)Ss(c[d],e)&&(b[d]=g,c[d]=eh,++f);if(f==a.w)break}return g==a.w}\nfunction dC(a){var b,c,d;d=c=0;a.r&&(c=a.r,b=cC(c),b.b/=c.J,b.a/=c.J,c=b.b,d=b.a);if(0>=c||0>=d)a.z=!0;else{b=bC(a);c=c/2-b.a;d=d/2-b.b;if(!a.r.zb)for(b=1;b<=a.w;++b)a.M[b]+=c,a.O[b]+=d;eC(a)}}\nfunction HD(a,b,c){var d;if(1==c)++a.D[b];else if(-1==c)--a.D[b];else switch(d=NG(a,b),-1==d&&0==c&&(0==a.D[b]?a.D[b]=1:1==a.D[b]?a.D[b]=-1:-1==a.D[b]&&(a.D[b]=0)),a.b[b]){case 2:2d&&(0==a.D[b]?a.D[b]=-1:-1==a.D[b]?a.D[b]=1:1==a.D[b]&&(a.D[b]=0));break;case 4:case 7:3d&&0==a.D[b]?a.D[b]=1:3>d&&1==a.D[b]?a.D[b]=-1:3>d&&-1==a.D[b]&&(a.D[b]=0);break;case 5:case 8:case 13:2d&&0==a.D[b]?a.D[b]=-1:2>d&&-1==a.D[b]?a.D[b]=1:2>d&&1==a.D[b]&&(a.D[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.D[b]?a.D[b]=-1:0==d&&-1==a.D[b]?a.D[b]=0:Sq(a.r,"Charge change not possible on the halogen !");break;case 18:Sq(a.r,\n"Use X button to change charge on the X atom !")}}function dD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=S(a.w+1);;){for(e=1;e<=a.w;++e)if(0==a.a[e]){a.a[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.x;++e)c=a.K[e],d=a.L[e],0f||!b)return f;g=S(f+1);for(c=1;c<=a.w;++c)++g[a.a[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.w;1<=c;--c)a.a[c]!=d&&pD(a,c);dC(a);Sq(a.r,"Smaller part(s) removed !");return 1}\nfunction RD(a,b,c,d){var e,f,g,l;g=51;for(l=0;ce&&eb?e=2:0>a&&0>b?e=3:0>a&&0<=b&&(e=4);0<=c&&0<=d?f=1:0<=c&&0>d?f=2:0>c&&0>d?f=3:0>c&&0<=d&&(f=4);if(ef)return-1;switch(e){case 1:case 4:return ac?1:-1}return 0}function oD(a){var b;OG(a);b=a.i.length;a.e=S(b);a.f=S(b);eC(a);sD(a)}\nfunction bC(a){var b,c,d,e,f,g;b=new 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if(1==T)Db[o[1]]=c,c=o[1],a.a[c]=++Kc;else{n[++$]=c;e=0;for(w=1;w<=T;++w)if(h=EG(a,o[w],c),!E[h]){e=o[w];break}if(0==e)for(w=1;w<=T;++w)if(h=EG(a,o[w],c),2==a.k[h]||3==a.k[h]){e=o[w];break}0==e&&(e=o[1]);Db[e]=c;c=e;a.a[e]=++Kc}}Db=S(a.w+1);b=S(a.w+1);ta=[];ae=[];f=Kc=$=0;for(w=1;w<=a.w;++w)if(1==a.a[w]){c=w;break}a:for(;;){0a.C[Na]||4la.C[xc[bd]]||3Mf[Ue]&&(On=ee,ee=Ue,Ue=On);xk=ee;0==ee&&(xk=Ue,Pt=!0);for(ad=1;ad<=la.C[de];++ad)Nc=la.J[de][ad],\nTe=EG(la,de,Nc),1!=la.i[Te]||5==la.k[Te]||(0==Ve?Ve=Nc:Nf=Nc);0Mf[Nf]&&(On=Ve,Ve=Nf,Nf=On);Ak=Ve;0==Ve&&(Ak=Nf,Qt=!0);yk=UG(la,EG(la,Of,ee),Of);zk=UG(la,EG(la,Of,Ue),Of);bK=UG(la,EG(la,de,Ve),de);cK=UG(la,EG(la,de,Nf),de);1<(0>yk+zk?-(yk+zk):yk+zk)||0!=bK||0!=cK?Sq(la.r,"Bad stereoinfo on allene 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c,d,e,f;c=a.K[b];d=a.L[b];for(e=b;ea.b[d]&&0==a.q[c]){for(b=1;b<=a.B;++b)if(a.u[b][0]==c)continue a;b=EG(a,c,d);1==a.i[b]&&(0==a.E[b]||!a.r.Yb)&&pD(a,c)}}}function OG(a){var b;b=a.b.length;a.J=sG(b,7);a.C=S(b);for(b=1;b<=a.w;++b)a.C[b]=0;for(b=1;b<=a.x;++b)6>a.C[a.K[b]]&&(a.J[a.K[b]][++a.C[a.K[b]]]=a.L[b]),6>a.C[a.L[b]]&&(a.J[a.L[b]][++a.C[a.L[b]]]=a.K[b])}\nfunction SG(a,b,c){var d,e,f,g,l,h,n,o,v;a.k=S(a.x+1);v=[];for(h=1;h<=a.w;++h){v[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.C[h];++d)if(c[EG(a,h,a.J[h][d])]){d=!0;break a}d=!1}if(d&&!(3a.u.length-1&&a.u.push([0,0]);a.u[a.B][0]=a.G;d=a.r.F;!b&&a.r.x&&(a.r.pb||++a.v,d=a.v);a.u[a.B][1]=d;return!0}function mD(a){var b;a.B=0;a.v=0;fE(a);for(b=1;b<=a.w;++b)a.G=b,MD(a,!1);a.G=0}\nfunction nD(a){var b,c;b=bC(a);c=a.r.K.b;a.r.G||(c=I(c-a.r.eb));return b.a<~~(c/2)-24?1:b.a>~~(c/2)+24?3:2}function WB(a,b){var 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