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210:case 209:j=6;break;case 211:j=7;break;case 212:j=8;break;case 229:j=9}f=6.283185307179586/j;h=(a.r?25*a.r.J:25)*(a.r?25*a.r.J:25)/2/(1-Math.cos(f));h=Math.sqrt(h);if(0a.C[a.G])ZE(a,j,f,h);else if(!a.r.pb&&!a.r.Wb)n=a.G,W(a,a.G,0),a.G=a.w,ZE(a,j,f,h);else{a.r.Wb=!1;if(209==a.r.i||221==a.r.i||223==a.r.i){Ep(a.r,"ERROR - cannot add aromatic spiro ring !");a.r.W=\n9;return}for(d=1;d<=a.C[a.G];++d)if(b=a.i[SE(a,a.G,a.J[a.G][d])],2o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)dC(a),v=f*d+1.5707963267948966,a.M[a.w]=b[0]+h*(Math.sin(v)*e-Math.cos(v)*g),a.O[a.w]=b[1]+h*(Math.cos(v)*e+Math.sin(v)*g)}else 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c,d;0==b&&(b=a.w);for(c=a.w;c>a.w-b;--c)d=gC(a,c,1,a.w),0!=d&&(a.M[c]+=6,a.O[c]+=6)}\nfunction SE(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 $E(a,b,c){var d,e,f,g;e=$g;for(f=g=0;;){++g;for(d=1;d<=a.w;++d)if(Kr(c[d])){e=c[d];break}for(d=1;d<=a.w;++d)Kr(c[d])&&!Ar(c[d],e)&&(e=c[d]);for(d=1;d<=a.w;++d)Er(c[d],e)&&(b[d]=g,c[d]=$g,++f);if(f==a.w)break}return g==a.w}\nfunction tA(a){var b,c,d;d=c=0;a.r&&(c=a.r,b=sA(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=rA(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;uA(a)}}\nfunction XB(a,b,c){var d;if(1==c)++a.D[b];else if(-1==c)--a.D[b];else switch(d=aF(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:Ep(a.r,"Charge change not possible on the halogen !");break;case 18:Ep(a.r,\n"Use X button to change charge on the X atom !")}}function sB(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=V(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=V(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&&EB(a,c);tA(a);Ep(a.r,"Smaller part(s) removed !");return 1}\nfunction gC(a,b,c,d){var e,f,g,j;g=51;for(j=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 DB(a){var b;bF(a);b=a.i.length;a.e=V(b);a.f=V(b);uA(a);HB(a)}\nfunction rA(a){var b,c,d,e,f,g;b=new LE;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.w;++c)a.M[c]d&&(d=a.M[c]),a.O[c]e&&(e=a.O[c]);b.a=f+(d-f)/2;b.b=g+(e-g)/2;b.c=d-f;b.d=e-g;25>b.c&&(b.c=25);25>b.d&&(b.d=25);return b}function XE(a,b,c){var d,e;e=0;for(d=1;d=b&&d<=c||0!=gC(a,d,b,c)&&++e;return e}function dC(a){++a.w;a.J[a.w]=V(7);a.b[a.w]=3;a.D[a.w]=0;a.d[a.w]=0;a.c[a.w]=null;a.A[a.w]=0;a.q[a.w]=0}\nfunction eB(a,b,c,d,e,f){var g;g=a.M[b]-c/2;f||(g-=d-c);a=a.O[b]-~~(e/2);return new cF(g-1-2,a-2,d+1+4,e+4)}function nC(a){++a.x;a.i[a.x]=1;a.E[a.x]=0;a.j[a.x]=null}\nfunction NB(a,b){var c,d,e,f,g,j,h;if(0==a.w)return l;h=b;79j&&(j=a.O[g]),a.M[g]a.D[g]?d=4-a.D[g]:0>a.D[g]&&-4=e&&(f=e));f=MB(f,2)+MB(d,3)+" 0 0 0 0 0 0 0";e=-1;for(d=1;d<=a.B;++d)if(a.u[d][0]==g){e=a.u[d][1];break}-1==e&&a.r.Xb&&0mt))for(;Ff<\nLe[Hg]*Le[Hg];){Nh=0;for(tn=!0;tn&&Nh<=Hg&&Ff>=Le[Nh]*Le[Nh];)0==Ff%Le[Nh]?tn=!1:++Nh;if(tn){hk[++nt]=Hr(Ff);if(nt>=mt)break;Hgzd&&(zd=0),0>Ad&&(Ad=0),qn=28*zd+Ad);Ef=0;0!=a.D[z]&&(-2>a.D[z]?Ef=1:-2==a.D[z]?Ef=2:-1==a.D[z]?Ef=3:1==a.D[z]?Ef=4:2==a.D[z]?Ef=5:2Gg&&(Gg=10-Gg));Mc=126;$c=rn;$c+=126*a.A[z];Mc*=7;$c+=Ef*Mc;Mc*=7;0!=Gg&&($c+=Gg*Mc);Mc*=7;$c+=qn*Mc;Mc*=783;$c+=a.C[z]*Mc;Lc[z]=Hr($c)}for(Ke=0;!$E(a,Nb,Lc);){lt=!1;for(z=1;z<=a.w;++z)Nb[z]!=yd[z]&&(yd[z]=Nb[z],lt=!0);if(lt){for(z=1;z<=a.w;++z){Lc[z]=ah;for(Ba=1;Ba<=a.C[z];++Ba)Lc[z]=Lr(Lc[z],hk[Nb[a.J[z][Ba]]])}Ke=0}else if(0a.L[z]&&($d=a.K[z],a.K[z]=a.L[z],a.L[z]=$d,1==a.E[z]?a.E[z]=3:2==a.E[z]?a.E[z]=4:3==a.E[z]?a.E[z]=1:4==a.E[z]&&(a.E[z]=2));for(z=1;za.a[c])&&g!=Eb[c]){Jc=!0;for(J=1;J<=vc;++J)if(v[J]==c&&u[J]==g||\nv[J]==g&&u[J]==c){Jc=!1;break}Jc&&(++vc,v[vc]=c,u[vc]=g)}}else o[++oa]=g;if(0==oa){if(Kc==a.w)break;c=n[la--]}else if(1==oa)Eb[o[1]]=c,c=o[1],a.a[c]=++Kc;else{n[++la]=c;e=0;for(w=1;w<=oa;++w)if(h=SE(a,o[w],c),!E[h]){e=o[w];break}if(0==e)for(w=1;w<=oa;++w)if(h=SE(a,o[w],c),2==a.k[h]||3==a.k[h]){e=o[w];break}0==e&&(e=o[1]);Eb[e]=c;c=e;a.a[e]=++Kc}}Eb=V(a.w+1);b=V(a.w+1);sa=[];Yd=[];f=Kc=la=0;for(w=1;w<=a.w;++w)if(1==a.a[w]){c=w;break}a:for(;;){0a.C[Ma]||4ja.C[wc[cd]]||3Gf[Oe]&&(un=be,be=Oe,Oe=un);kk=be;0==be&&(kk=Oe,tt=!0);for(bd=1;bd<=\nja.C[ae];++bd)Nc=ja.J[ae][bd],Ne=SE(ja,ae,Nc),1!=ja.i[Ne]||5==ja.k[Ne]||(0==Pe?Pe=Nc:Hf=Nc);0Gf[Hf]&&(un=Pe,Pe=Hf,Hf=un);nk=Pe;0==Pe&&(nk=Hf,ut=!0);lk=hF(ja,SE(ja,If,be),If);mk=hF(ja,SE(ja,If,Oe),If);CI=hF(ja,SE(ja,ae,Pe),ae);DI=hF(ja,SE(ja,ae,Hf),ae);1<(0>lk+mk?-(lk+mk):lk+mk)||0!=CI||0!=DI?Ep(ja.r,"Bad stereoinfo on allene !"):(vn=ja.M[wc[cd-1]]-ja.M[ae],wn=ja.O[wc[cd-1]]-ja.O[ae],ok=Math.sqrt(vn*vn+wn*wn),0.001>ok&&(ok=0.001),0<(ja.O[nk]-ja.O[wc[cd-1]])*(vn/ok)-(ja.M[nk]-ja.M[wc[cd-\n1]])*(wn/ok)?ad[Oc]=1:ad[Oc]=-1,tt&&(ad[Oc]*=-1),ut&&(ad[Oc]*=-1),kk==be&&0>lk&&(ad[Oc]*=-1),kk==Oe&&0>mk&&(ad[Oc]*=-1),Gf[kk]>Gf[nk]&&(ad[Oc]*=-1))}}else b:{var xb=a,eb=Ma,vt=zI,EI=Oh,FI=v,GI=u,uP=tP,xn=Cf,yn=void 0,dd=void 0,wt=void 0,Ph=void 0,Ga=void 0,Qh=void 0,Bd=void 0,pk=void 0,ce=void 0,Wb=void 0,ia=void 0,ea=void 0,Qe=void 0,zn=void 0,ed=void 0,H=void 0,An=void 0,ea=V(4),zn=V(4),qk=void 0,fd=void 0,Bn=void 0,Cn=void 0,xt=void 0,rk=void 0,rk=-1;0Ga;++Ga)0>=ea[Ga]||(yn=SE(xb,eb,ea[Ga]),zn[Ga]=hF(xb,yn,eb),0zn[Ga]?(++Bd,Ph=ea[Ga],Qh=ea[Ga]):pk=ea[Ga]);\nce=Wb+Bd;H=V(4);ed=0;if(3==xb.C[eb]){if(1==Wb&&1==Bd||3==ce&&0Ga;++Ga)yn=SE(xb,eb,ia[Ga]),dd[Ga]=hF(xb,yn,eb);if(4==ce){if(0==\nWb||0==Bd){Ep(xb.r,"Error in C4 stereospecification !");break b}if(1==Wb||1==Bd)H[0]=ia[0],H[1]=ia[3],H[2]=ia[2],H[3]=ia[1],ed=dd[0];else{for(Ga=0;4>Ga;++Ga)-1==dd[Ga]&&(dd[Ga]=0);ce=2}}else if(3==ce)if(3==Wb||3==Bd)H[0]=ia[0],H[1]=ia[3],H[2]=ia[2],H[3]=ia[1],0Ga;++Ga)dd[Ga]==wt&&(dd[Ga]=0);ce=2}if(2==ce)if(1==Wb&&1==Bd)ia[1]==Ph?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Ph&&(ia[2]=ia[3]),H[0]=An,H[1]=Ph,H[2]=ia[2],H[3]=ia[1],ed=1;else{if(dd[0]==dd[1]||\ndd[1]==dd[2]){Ep(xb.r,"Error in C4 stereospecification ! 2/0r");break b}0!=dd[0]?(H[0]=ia[0],H[1]=ia[2],H[2]=ia[1],H[3]=ia[3]):(H[0]=ia[1],H[1]=ia[3],H[2]=ia[2],H[3]=ia[0]);1=fb.b[gb]&&\n(xc=!0,U=(Uz(),$z)[fb.b[gb]]);xc&&(0!=fb.q[gb]?U=kc+fb.q[gb]+U:U=kc+U,1==yt[gb]?U+=tb:-1==yt[gb]&&(U+="@@"),1==fb.A[gb]?U+=Ib:1b&&--a.K[f],a.L[f]=d,d>b&&--a.L[f],a.i[f]=a.i[e],a.E[f]=a.E[e],a.e[f]=a.e[e],a.f[f]=a.f[e],a.j[f]=a.j[e]);a.x=f;for(e=b;eb&&--c,a.J[e][++d]=c);a.C[e]=d}e=1;a:for(;e<=a.B;++e)if(a.u[e][0]==b){for(f=e;fb&&--a.u[e][0]}}\nfunction GB(a,b){var 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=SE(a,c,d);1==a.i[b]&&(0==a.E[b]||!a.r.Yb)&&EB(a,c)}}}function bF(a){var b;b=a.b.length;a.J=GE(b,7);a.C=V(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 fF(a,b,c){var d,e,f,g,j,h,n,o,v;a.k=V(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[SE(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 BB(a){var b;a.B=0;a.v=0;vC(a);for(b=1;b<=a.w;++b)a.G=b,bC(a,!1);a.G=0}\nfunction CB(a){var b,c;b=rA(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 lA(a,b){var c,d,e,f,g,j,h;c=rA(a);d=c.a;e=c.b;g=Math.sin(3.141592653589793*b/180);c=Math.cos(3.141592653589793*b/180);for(f=1;f<=a.w;++f)j=a.M[f]*c+a.O[f]*g,h=-a.M[f]*g+a.O[f]*c,a.M[f]=j,a.O[f]=h;c=rA(a);for(f=1;f<=a.w;++f)a.M[f]+=d-c.a,a.O[f]+=e-c.b}\nfunction sC(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.x;++d)b=a.M[a.K[d]]-a.M[a.L[d]],c=a.O[a.K[d]]-a.O[a.L[d]],f+=Math.sqrt(b*b+c*c);0=e&&(d=e-48));18==a.b[b]&&(a.A[b]=d);d=0;if(0=e)))){for(;43==e;)++d,e=aE(c,g++);for(;45==e;)--d,e=aE(c,g++)}a.D[b]=d}}}function rB(a,b,c){var d,e;a.o=1;c&&(a.o=-1);b=new Iz(b);try{for(;b.j=Bz(b,b.a),b.jc||6a.C[c]&&2>a.C[d])a.E[b]=0,Ep(a.r,"Stereomarking meaningless on this bond !");else switch(a.E[b]){case 0:a.C[d]<=a.C[c]?a.E[b]=1:a.E[b]=3;break;case 1:a.E[b]=2;break;case 2:2a.C[e]||2>a.C[f]||3c[f]&&(g=e,e=f,f=g);v=o=b=0;u=!1;for(n=1;n<=a.C[e];++n)g=a.J[e][n],g!=f&&(0==o?o=g:v=g);0c[v]&&(g=o,o=v,v=g);h=SE(a,e,o);0!=d[h]?b=o:1==a.i[h]&&5!=a.k[h]&&(b=o);0==b&&(h=SE(a,e,v),0!=d[h]?b=v:1==a.i[h]&&5!=a.k[h]&&(b=v));c[b]>c[e]&&(u=!0);j=v=o=0;for(n=1;n<=a.C[f];++n)g=a.J[f][n],g!=e&&(0==v?v=g:j=g);0n&&(n=0.001),g/=n,h/=n,v=(a.O[b]-a.O[e])*h-(a.M[b]-a.M[e])*g,w=(a.O[o]-a.O[e])*h-(a.M[o]-a.M[e])*g,2>(0>=v?0-v:v)||2>(0>=w?0-w:w))Ep(a.r,"Not unique E/Z geometry !");else{j=SE(a,b,e);f=SE(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.C[b];++n)if(g=a.J[b][n],g!=e&&(h=SE(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0==\nd[f]&&(0v&&0>w?d[f]=-d[j]:d[f]=d[j],u&&(d[f]=-d[f]))}}}function aF(a,b){var c,d,e;e=0;for(d=1;d<=a.C[b];++d)if(c=SE(a,b,a.J[b][d]),1==a.i[c])e+=1;else if(RB(a,c))e+=2;else if(3==a.i[c])e+=3;else if(9==a.i[c])return-1;return e}function hF(a,b,c){var d;d=a.E[b];return 1>d||4e?c.A[d]=3-e-c.D[d]:4==e?(c.D[d]=-1,c.A[d]=0):5e?0c.D[d]?c.A[d]=2-e-c.D[d]:c.A[d]=4-e:(c.D[d]=e-4,c.A[d]=4-e+c.D[d]);break;case 4:case 7:3>e?c.A[d]=3-e+c.D[d]:3==e?0>c.D[d]?(c.D[d]=0,c.A[d]=0):0c.D[d]?(c.D[d]=0,c.A[d]=0):0e?c.A[d]=2-e+c.D[d]:2==e?0>c.D[d]?(c.D[d]=0,c.A[d]=0):0c.A[d]&&(c.A[d]=0)}}}function wA(a){NE();PE(this);this.r=a;this.B=this.x=this.w=0}\nfunction qB(a,b){NE();var c,d,e,f,g,j,h,n;wA.call(this,a);d=l;h=mB(b);if(null!=h){n=new Hz(b,h,!0);for(g=1;4>=g;++g)d=nB(n,h);j=oB(pB(Ct(d.substr(0,3)),10)).a;c=oB(pB(Ct(d.substr(3,3)),10)).a;for(g=1;g<=j;++g){dC(this);d=nB(n,h);this.M[g]=(new VD(SD(Ct(d.substr(0,10))))).a;this.O[g]=-(new VD(SD(Ct(d.substr(10,10))))).a;f=34;34>d.length&&(f=d.length);f=Ct(d.substr(31,f-31));KB(this,g,f);62<=d.length&&(e=Ct(d.substr(60,3)),0=e))){var o=void 0,o=IE(f);f=0f&&(f=0);this.q[g]=f}if(39<=d.length&&(e=Ct(d.substr(37,2)),0=e))){d=0;switch(e){case 1:d=3;break;case 2:d=2;break;case 3:d=1;break;case 4:d=0;break;case 5:d=-1;break;case 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