diff options
| author | gebele <gebele@in-silico.ch> | 2014-10-06 10:57:21 +0200 |
|---|---|---|
| committer | gebele <gebele@in-silico.ch> | 2014-10-06 10:57:21 +0200 |
| commit | 1a685503c053931513172969399e0e1df4d4d52d (patch) | |
| tree | a5dca433b256c6c74c466e3505b3e4280106a009 /public/jsme | |
| parent | ad239b572829d54bc55ae34ca96de1e3cb2f9806 (diff) | |
update jsme_version/stylesheet
Diffstat (limited to 'public/jsme')
51 files changed, 19034 insertions, 12311 deletions
diff --git a/public/jsme/057C029061D565E59B91BCF8D80FA08E.cache.html b/public/jsme/057C029061D565E59B91BCF8D80FA08E.cache.html new file mode 100644 index 0000000..8581f9b --- /dev/null +++ b/public/jsme/057C029061D565E59B91BCF8D80FA08E.cache.html @@ -0,0 +1,651 @@ +<html><head><meta charset="UTF-8" /><script>var $gwt_version = "2.5.1";var $wnd = parent;var $doc = $wnd.document;var $moduleName, $moduleBase;var $strongName = '057C029061D565E59B91BCF8D80FA08E';var $stats = $wnd.__gwtStatsEvent ? function(a) {return $wnd.__gwtStatsEvent(a);} : null,$sessionId = $wnd.__gwtStatsSessionId ? $wnd.__gwtStatsSessionId : null;$stats && $stats({moduleName:'jsme',sessionId:$sessionId,subSystem:'startup',evtGroup:'moduleStartup',millis:(new Date()).getTime(),type:'moduleEvalStart'});</script></head><body><script><!-- +var l="",aa="\n",ba=" ",ca=" of ",da='"',ea='" ',ga='" height="',ha='" y="',ja='">',la="#",ma="$MOL\n",na="&",pa="&",qa=">",ra="<",sa=" ",ta="'",ua="(",va=")",wa="*",xa="+",za=",",Aa=", ",Ba="-",Da="--",Ea="-C#C-Me",Fa="-C#CH",Ga="-C#N",Ha="-C(=O)N",Ia="-C(=O)OH",Ja="-C(=O)OMe",Ka="-CCl3",La="-CF3",Ma="-CMe3",Na="-NC=O",Pa="-NH-SO2-Me",Ra="-NMe2",Sa="-NO2",Ta="-OC(=O)Me",Ua="-SO2-NH2",Va="-SO3H",Wa="-selected",Xa=".",Ya="/",$a="//",ab="/>",bb="0",cb="0px",db="1",eb="100%",fb="1em", +gb="1ex",hb="1in",ib="1px",kb="2",lb="3",mb=":",nb=": ",ob=";",pb="<",rb="=",sb=">",tb="?",vb="@",wb="A",xb="AUTO",zb="After",Ab="Any",Bb="Aromatic",Cb="B",Db="Before",Eb="Br",Fb="C",Gb="CENTER",Hb="CSS1Compat",Ib="Center",Jb="Cl",Lb="Class$",Pb="Copy as ",Qb="DEFAULT",Rb="DOMMouseScroll",Sb="Dialog",Ub="East",Vb="F",Wb="First",Xb='For input string: "',Yb="GBVTBU-BB",Zb="H",$b="HIDDEN",ac="Helvetica",bc="I",cc="Incorrect URL: ",dc="Internal index set to null.",ec="JSME",gc="JUSTIFY",hc="JavaScript", +ic="LEFT",jc="MOL n. ",kc="N",lc="NA",mc="NONE",nc="No more molecules in SDF buffer",oc="Nonring",pc="North",qc="Null widget handle. 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+Je="gwt-MenuBar",Ke="gwt-MenuBarPopup",Me="heading",Ne="height",Oe="hidden",Pe="html",Qe="id",Re="img",Ye="is_touch_supported",Ze="italic",$e="java.vm.name",af="jsa-resetDiv",bf="keydown",cf="keypress",df="keyup",ef="left",ff="link",gf="list",hf="listbox",jf="listitem",kf="load",lf="log",mf="ltr",nf="main",of="marquee",pf="math",qf="menu",rf="menuPopup",tf="menubar",uf="menuitem",vf="menuitemcheckbox",wf="menuitemradio",xf="middle",Df="mousedown",Ef="mousemove",Ff="mouseout",Gf="mouseover",Hf="mouseup", +If="mousewheel",Jf="move",Kf="msie",Lf="multipart",Mf="n",Nf="name",Of="navigation",Pf="none",Qf="noreaction",Rf="note",Sf="nowrap",Tf="null",Uf="number",Vf="object",Wf="offsetHeight",Xf="offsetWidth",Yf="ontouchstart",Zf="opera",$f="option",ag="outline",bg="overflow",cg="padding",dg="paste",eg="popupContent",fg="position",gg="presentation",hg="progressbar",ig="px",jg="px, ",kg="px;",lg="radio",mg="radiogroup",ng="reaction",og="rect(0px, 0px, 0px, 0px)",pg="region",qg="rgb(",rg="right",sg="role", +tg="rotation",vg="row",wg="rowgroup",xg="rowheader",yg="rtl",zg="s",Ag="scale100",Bg="scrollbar",Cg="se",Dg="search",Eg="separator",Fg="serif",Hg='shape-rendering="crispEdges"',Ig="slider",Jg="span",Kg="spinbutton",Lg="status",Mg="subMenuIcon-selected",Ng="tab",Og="table",Pg="tablist",Qg="tabpanel",Rg="tbody",Sg="td",Tg="text",Ug="textAlign",Vg="textbox",Wg="timer",Xg="title",Yg="toolbar",Zg="tooltip",$g="top",ah="touchcancel",bh="touchend",ch="touchmove",dh="touchstart",eh="tr",fh="tree",gh="treegrid", 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e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);T(b,NE);a.pb?(f==a.d&&T(b,jC(NE)),JC(b,h,g,a.Z,a.Z),T(b,(UB(),ZB)),tF(b,h,g,a.Z-1,a.Z-1)):f==a.d?IC(b,h+1,g+1,a.Z,a.Z,!1):IC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(T(b,(UB(),aC)),f){case 101:T(b,dC);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;uF(b,!0);vF(b,wF(b,f,d,c,e));T(b,aC);f=h+3;d=g+3;c=a.Z- +6;e=a.Z-6;b.o&&(uF(b,!1),vF(b,wF(b,f,d,c,e)));xF(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);JC(b,h+9,g+9,2,4);JC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(T(b,bC),JC(b,h+10,g+18,4,4));0.96<Math.random()&&(T(b,dC),JC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);U(b,d,g+a.Z-c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);U(b,j-f,n,j-2*f,n);U(b,j+f,n,j+2*f,n);T(b,eC);U(b,d,g+c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;U(b,j-f,n,j-2*f,n);U(b,j+f, +n,j+2*f,n);T(b,aC);break;case 107:T(b,cC);JC(b,h+4,g+4,a.Z-8,a.Z-8);T(b,aC);tF(b,h+4,g+4,a.Z-8,a.Z-8);xF(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);JC(b,h+9,g+9,2,4);JC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);U(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);U(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;U(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);U(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),T(b,gC),tF(b,c,e,d,d),T(b,$B),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= +o+f,U(b,c,g,j,o),U(b,j,o,n,g),g=e+d+f,o=g+f,U(b,c,g,j,o),U(b,j,o,n,g),h+=f,n=h+f,g=e+d,U(b,n,e,h,a),U(b,h,a,n,g),h=c+d+f,n=h+f,U(b,h,e,n,a),U(b,n,a,h,g));break;case 110:yF(b,h,g,a.Z,!0);break;case 111:yF(b,h,g,a.Z,!1);break;case 109:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:T(b,VB);JC(b,h+3,g+5,a.Z-7,a.Z-11);T(b,aC);tF(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:T(b,NE); +a.qb&&IC(b,h+1,g+1,a.Z,a.Z,!1);T(b,aC);zF(a,b,h,g,"NEW");break;case 106:T(b,bC);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,aC);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));zF(a,b,h+6,g,uc);break;case 104:T(b,bC);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,aC);break;case 105:a.Ob?(T(b,fC),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,aC)):zF(a,b,h,g,"123");break;case 114:T(b,hC);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);JC(b,d,c,f,f);T(b,aC);AF(a,b,h,g,VB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:BF(a,b,h,g+2,3);break;case 207:BF(a,b,h,g,4);break; +case 208:BF(a,b,h,g,5);break;case 209:BF(a,b,h,g,1);break;case 210:BF(a,b,h,g,6);break;case 211:BF(a,b,h,g,7);break;case 212:BF(a,b,h,g,8);break;case 213:zF(a,b,h,g,"FG"),a.G=new YC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=RE[d]&&AF(a,b,h,g,PE[d],RE[d])} +function CF(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,NE),JC(d,0,0,c,b),a.pb?(T(d,(UB(),ZB)),tF(d,-1,0,c,b-1)):(T(d,OE),U(d,0,0,c-1-2,0),T(d,jC(NE)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),DF(d,a.Y),T(d,(UB(),aC)),-1!=a.K.toLowerCase().indexOf(qe)&&T(d,bC),EF(d,a.K,10,15),FF(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function GF(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,NE);JC(d,0,0,c,b);a.pb?(T(d,(UB(),ZB)),U(d,0,b-1,c,b-1),e=HF*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,OE),U(d,0,0,0,b-1),U(d,0,HF*a.Z,b-1,HF*a.Z),T(d,jC(NE)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=HF+2;++b)sF(a,d,1,b);FF(a.Vb,a.R,0,2*a.Z+a.T)}} +function IF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);JC(e,0,0,c,b);d=a.eb?(eD(),hD):(eD(),jD);if((eD(),fD)==(eD(),fD))d==hD?e.b=l:e.b=Hg;d=new sB(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,R=void 0,ub=o=v=r=j=void 0,Z=o=j=void 0,L=h=r=h=void 0,fa=D=R=void 0,J=h=q=r=r=E=t=L=j=Z=Z=v=L=J=q=Z=L=t=fa=q=J=n=R=o=v=v=E=J=void 0, +D=R=1,n=2,fa=3;f.x&&(nF(f),kF(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(JF(13*f.o.C*j)));KF(f.o,j);f.o.B&&(T(g,(UB(),aC)),tF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(LE(),SE)[f.e[j]]),h=g,r=lu(f.K[j]-o/2),Z=lu(f.N[j]-o/2),L=t=o,uF(h,!0),vF(h,wF(h,r,Z,t,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(LE(),SE)[f.e[h]]),J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J* +J+R*R),1>D&&(D=1),R/=D,D=J/D,q=3*fa*R,J=3*fa*D,Z=y(M,m,-1,4,1),r=y(M,m,-1,4,1),Z[0]=lu(f.K[h]+q),r[0]=lu(f.N[h]-J),Z[1]=lu(f.K[o]+q),r[1]=lu(f.N[o]-J),Z[2]=lu(f.K[o]-q),r[2]=lu(f.N[o]+J),Z[3]=lu(f.K[h]-q),r[3]=lu(f.N[h]+J),o=g,h=Z,uF(o,!0),vF(o,LF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(UB(),aC));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(LE(),SE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];t=f.N[h];Z=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Z-L,R=r-t,D=Math.sqrt(J*J+R*R), +1>D&&(D=1),R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,eC);q=n*R;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(t-J))),O(N(Math.round(Z+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(t+J))),O(N(Math.round(Z-q))),O(N(Math.round(r+J))));T(g,aC);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(t)));Z=O(N(Math.round(Z)));r=O(N(Math.round(r)));U(g,o,h,Z,r);L=O(N(Math.round(fa*R)));t=O(N(Math.round(fa*D)));U(g,o+L,h-t,Z+L,r-t);U(g,o-L,h+t,Z-L,r+t);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-Z)/10*h,E=t-(t-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));DF(g,f.o.n);o=MF(f.o.o);J=f.f[j];h=tb;null!=J&&(h=J);J=mD(f.o.o,h);L=O(N(Math.round((L+Z)/2-J/2)));q=O(N(Math.round((t+r)/2+~~(o/2)-1)));T(g,eC);EF(g,h,L,q);T(g,aC);break;default:if(1==f.C[j]||3==f.C[j])q=fa*R,J=fa*D,E=y(M,m,-1,3,1),v=y(M,m,-1,3,1),E[0]=O(N(Math.round(Z+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(t))),E[2]=O(N(Math.round(Z- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,uF(o,!0),vF(o,LF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*R;J=fa*D;for(h=0;10>h;++h)v=L-(L-Z)/10*h,E=t-(t-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(t))),O(N(Math.round(Z))),O(N(Math.round(r))))}}D=y(lF,s,-1,f.u+1,1);R=y(M,m,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]= +D[o]/R[o]+n/R[o];DF(g,f.o.n);o=MF(f.o.o);J=y(ou,s,1,f.u+1,0);Z=y(M,m,-1,f.u+1,1);r=y(M,m,-1,f.u+1,1);n=y(NF,s,101,f.u+1,0);t=2;1!=f.o.C&&(t=O(N(JF(2*f.o.C))));for(j=1;j<=f.u;++j)h=OF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Z[j]=r[j]=mD(f.o.o,h),n[j]=PF(f,t,j,Z[j],Z[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,ub=l,f.o.Lb&& +0<f.y[j]&&(ub+=Zb,1<f.y[j]&&(ub+=f.y[j])),v=l,0!=f.B[j]&&(1<Xj(f.B[j])&&(v+=Xj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+ub+v+l:h=v+ub+l+h,E||(q=h),J[j]=h,q=mD(f.o.o,q),v=mD(f.o.o,h),Z[j]=q,r[j]=v,v=n[j]=PF(f,t,j,q,v,o,L),L=v.d+t+1,q=v.e+o+t,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(LE(),SE)[f.e[j]]),JC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(LE(),SE)[f.e[j]]):T(g,(UB(),aC)):T(g,(LE(),PE)[f.c[j]]),EF(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Z[j],v=r[j],L=O(N(JF(f.K[j]-q/2))),q=O(N(JF(f.N[j]+~~(o/2)-1))), +T(g,(UB(),eC)),EF(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(UB(),bC):(UB(),hC)),0<f.E&&106!=f.o.d&&(v=n[f.E],tF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(fa+1)*R,J=(fa+1)*D,E=y(M,m,-1,5,1),v=y(M,m,-1,5,1),E[0]=O(N(JF(f.K[h]+q))),E[1]=O(N(JF(f.K[o]+q))),v[0]=O(N(JF(f.N[h]-J))),v[1]=O(N(JF(f.N[o]-J))),E[3]=O(N(JF(f.K[h]-q))),E[2]=O(N(JF(f.K[o]-q))),v[3]=O(N(JF(f.N[h]+J))),v[2]=O(N(JF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,R=v,fa.o&&(uF(fa,!1),vF(fa,LF(fa,j,R,5,!0)))),106==f.o.d&&QF(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(UB(),bC));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],tF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(UB(),ZB)),U(e,c-1,0,c-1,b-1)):(T(e,jC(NE)),U(e,c-1,0,c-1,b-1),T(e,NE),U(e,c-2,0,c-2,b-1),T(e,OE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(UB(),eC)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new wC(ac,0,13),a.X=new lD(a.U),null!=a.cb&&(d=mD(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(UB(),aC)),DF(e,a.U),EF(e,a.cb,c,b)));FF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function BF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,m,-1,9,1);n=y(M,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=lu(c+a*Math.sin(j)),n[f]=lu(d+a*Math.cos(j));f=e+1;b.o&&(uF(b,!1),vF(b,LF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=lu(c+(a-3)*Math.sin(j)),n[f]=lu(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function RF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,NE);JC(d,0,0,b,c);a.pb?(T(d,(UB(),ZB)),c=14*(a.Z+a.T),tF(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,jC(NE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,OE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)sF(a,d,b,1),sF(a,d,b,2);a.d=c;FF(a.Vb,a.Rb,0,0)}} +function yF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);xF(a,b,c+o-j,f,d-4-j-1,e,h)} +function SF(a,b,c){var d,e,f,g,j,h;TF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=UF(b);b=new rE(b,j,!0);e=l;for(d=1;5>=d;++d)e=VF(b,j);d=WF(XD(uo(e.substr(0,3)),10)).b;g=WF(XD(uo(e.substr(3,3)),10)).b;VF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=VF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new XF(a,f)}kF(a,1,d,1);kF(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new XF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",FE(a),!1;null!=a.j&&a.$&&YF(a.$,a.j,!0);null!=a.k&& +a.$&&YF(a.$,a.k,!1);j=ZF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new $F(a,a.$,e)}a.f=1;a.$=a.gb[a.f];kF(a,1,j,0)}c&&FE(a);return!0}function rs(a,b){a.lb=!0;a.K=b}function KF(a,b){100>b&&(!UE[b]&&(UE[b]=new wC(ac,0,b)),!WE[b]&&iu(WE,b,new lD(UE[b])),a.n=UE[b],a.o=WE[b])} +function vs(a,b){var c,d;if(0==b)return!1;hF(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:pF(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;aG(a,bG(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Mw("Cannot redo. Index is out of range.");if(!d.b.d)throw new Mw(dc); +d.b=d.b.d;aG(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Cv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=nc):(rs(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=cG(d),dG(a,d,!1,!0),null!=a.tb&&tE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Cv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=nc):(rs(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=cG(d),dG(a,d,!1,!0),null!=a.tb&&tE(a.tb,null));break;case 101:a.Mb&&eG(a.Mb);a.Mb=new fG(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new gG(a):a.Eb.hc.d.hb?hG(a.Eb.hc.d):iG(a.Eb);break;case 114:a.c&& +eG(a.c);a.c=new fG(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,jG(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=kG(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(lF,s,-1,4,1);mF(a.$,d);a.nb=!0;a.$=new $E(a.$);d=lu(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;lG(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,mG(a.$,a.$.E),a.$.E=0,iF(a)):0<a.$.F&&(a.nb=!0,nG(a.$,a.$.F),a.$.F=0,iF(a));oG(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new bD;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new VC(c),aD(j,g),g.d=c,nB(g.e,a);jA(a,j);a.F=j}pG(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(eG(a.p),a.p=null);0==a.$.E&&(a.p=new fG(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,iF(a)),18==a.e&&(d=Bo((ss(),ts).hc.b.pb,jh),qG(a.$,a.$.E,d),iF(a)),oG(a.$))}FE(a);return!0} +function Or(a){var b,c,d;d=dF(a);c=l;if(a.Gb){var e,f,g;g=cu([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)kG(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(rG(g[1][0],3)+rG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+sG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+sG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new tG(a,a.gb,a.vb)),c=sG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function uG(a,b,c,d){var e;e=c;var f=d,g,j;(g=vG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=rF(a,!0)),a.x):(!a.w&&(a.w=rF(a,!1)),a.w),pG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=wG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=HF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",FE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",FE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=vs(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)mG(a.$,a.$.E),a.$.E=0,iF(a);else{if(106==a.d)return!0;if(108==a.d)xG(a.$,a.$.E,0),iF(a);else if(157==a.d)xG(a.$,a.$.E,1),iF(a);else if(158==a.d)xG(a.$,a.$.E,-1),iF(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):iF(a);else if(206<=a.d&&229>=a.d)a.P=2,yG(a.$),iF(a);else if(230==a.d)a.P=3,iF(a);else if(233<=a.d&&262>a.d)zG(a.$,!1),iF(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;qG(a.$,a.$.E,Bo(a.Eb.f.hc.b.pb,jh));a.$.n=!0;iF(a)}else if(105==a.d)AG(a.$),iF(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Bo((ss(),ts).hc.b.pb,jh),1>d.length&&(d=Tc),qG(a.$,a.$.E, +d)),iF(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,yG(a.$),iF(a);else if(0<a.$.F)if(104==a.d)nG(a.$,a.$.F),a.$.F=0,iF(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])rs(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;mG(d,c);d.b[c]=0}a.$.F=0;iF(a)}else if(201==a.d)BG(a.$,a.$.F),iF(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),iF(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,iF(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,iF(a);else if(206<=a.d&&229>=a.d)a.P=2,yG(a.$),iF(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Bo(a.Eb.f.hc.b.pb,jh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;iF(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new qF(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(CG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,yG(a.$)):300<a.d?(CG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Bo((ss(),ts).hc.b.pb,jh),1>d.length&&(d=Tc),qG(a.$,1,d))):230==a.d?DG(a,null,!0):233<=a.d&&262>a.d?(CG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,zG(a.$,!0)):JD();iF(a)}else e=!1;e&&(oG(a.$),a.mb=!1,a.ob=!1,a.nb=!0,FE(a))}return e} +function EG(a,b,c,d){var e,f;if(a.A||!a.ib||vG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=FG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(wG(b)||vG(b))gF(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(lF,s,-1,4,1);mF(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;hF(a);a.nb=!0;FE(a);a.Tb=c;a.Ub=d;return!0} +function GG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||vG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((LE(),TE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;HG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(HG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;hF(a);a.nb=!0;FE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function IG(a){if(a.A)return!0;a.jb&&(a.jb=!1,iF(a));a.lb=!1;a.Q=th;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=FG(b,b.u),6>b.A[c]&&(JG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),mG(b,b.u));b.D=!1;iF(a)}else a:{var b=a.$,e,f;c=FG(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):rs(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],rs(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(JF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(JF((b.N[b.G]+b.N[c])/2))))}}oF(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,bG(b),b.b.d=c),iF(a),a.s=!1)}else 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+(a.A=!0,a.Z=0,a.db=null,kF(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)NG(a.gb[d]),nF(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(dg)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(sd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++HF;c&&FE(a)} +function FE(a){var b,c,d,e;b=gB(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Pe(a.db,d,c),a.A&&e&&kF(a,1,a.vb,0),IF(a),a.A||(a.Rb=a.Pe(a.Rb,b.c,2*a.Z+a.T),RF(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Pe(a.R,a.Z,c),GF(a),a.J=a.Pe(a.J,d,a.Z),CF(a))):(IF(a),a.A||(CF(a),a.E&&(RF(a),GF(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} +function OG(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=kG(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=OF(c,h);c.o.N&&0<c.y[h]&&(j+=Zb,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ba,1<Xj(c.B[h])&&(j+=Xj(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=mb+g);o+=ba+j+ba+PG(0.055999999999999994*c.K[h],0,2)+ba+PG(0.055999999999999994*-c.N[h], 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if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];mG(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)CG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)JG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];lG(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];mG(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];JG(a);a.I[a.v]=n;a.J[a.v]=c+d;lG(a);b&&(mG(a,n),nF(a))}c=4}ZI(a,c);a.E=a.G;b&& +(a.E=0)} +function YI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function yG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])$I(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,$I(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){rs(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[XI(a,a.E,a.H[a.E][d])],2<d||1!=b){rs(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(lF,s,-1,2,1);YI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)CG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)CG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)CG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)JG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[XI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[XI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(JF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(JF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;JG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(JF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(JF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(JG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(JF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(JF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(JG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(JF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(JF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(mG(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&ZI(a,j);-1<n&&(a.E=n)} +function $I(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)CG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function ZI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=FG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function XI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function aJ(a,b,c){var d,e,f,g;e=th;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Uu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Uu(c[d])&&!Iu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Ou(c[d],e)&&(b[d]=g,c[d]=th,++f);if(f==a.u)break}return g==a.u} +function nF(a){var b,c,d;b=y(lF,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{mF(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;oF(a)}} +function mF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function xG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=bJ(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&rs(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?rs(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?rs(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?rs(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:rs(a.o,"Charge change not possible on the halogen !");break;case 18:rs(a.o, +"Use X button to change charge on the X atom !")}} +function ZF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&mG(a,c);nF(a);rs(a.o,"Smaller part(s) removed !");return 1} +function FG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function KG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];oG(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),oG(a));4==a.t[d]&&(a.t[d]=1)}} +function WI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function lG(a){var b;cJ(a);b=a.t.length;a.L=y(M,m,-1,b,1);a.O=y(M,m,-1,b,1);oF(a);oG(a)} +function CG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,m,-1,c,1),qI(a.c,b,a.c.length),a.c=b,b=y(M,m,-1,c,1),qI(a.B,b,a.B.length),a.B=b,b=y(M,m,-1,c,1),qI(a.y,b,a.y.length),a.y=b,b=y(M,m,-1,c,1),qI(a.e,b,a.e.length),a.e=b,b=y(ou,s,1,c,0),qI(a.d,b,a.d.length),a.d=b,b=y(ou,s,1,c,0),qI(a.p,b,a.p.length),a.p=b,b=y(lF,s,-1,c,1),qI(a.K,b,a.K.length),a.K=b,b=y(lF,s,-1,c,1),qI(a.N,b,a.N.length),a.N=b,b=cu([c,7]),qI(a.H,b,a.H.length),a.H=b,c=y(M,m,-1,c,1),qI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function PF(a,b,c,d,e,f,g){var j;j=O(N(JF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(JF(a.N[c]-~~(f/2))));return new TA(j-1-b,a-b,e+1+2*b,f+2*b)} +function JG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,m,-1,b,1),qI(a.I,c,a.I.length),a.I=c,c=y(M,m,-1,b,1),qI(a.J,c,a.J.length),a.J=c,c=y(M,m,-1,b,1),qI(a.t,c,a.t.length),a.t=c,c=y(M,m,-1,b,1),qI(a.C,c,a.C.length),a.C=c,c=y(M,m,-1,b,1),qI(a.L,c,a.L.length),a.L=c,c=y(M,m,-1,b,1),qI(a.O,c,a.O.length),a.O=c,b=y(ou,s,1,b,0),qI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function sG(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(LE(),aa);j+="JME 2013-10-12 "+new EI+"\n \n";j+=rG(a.u,3)+rG(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=PG(0.055999999999999994*(a.K[e]-c),10,4)+PG(0.055999999999999994*(g-a.N[e]),10,4)+PG(0,10,4);h=OF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+rG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=rG(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:dJ(a,e)&&(g=2),c=rG(a.I[e],3)+rG(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=rG(a.J[e],3)+rG(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=rG(a.J[e],3)+rG(a.I[e],3)),j+=c+rG(g,3)+rG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+rG(e,4)+rG(a.B[e],4)+aa);return j+"M END\n"} +function RG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,R,ub,Z,L,fa,Mc,ug,yb,Xd,Yd,Zd,Za,Nc;r=y(M,m,-1,a.u+10,1);q=y(M,m,-1,a.u+10,1);n=y(M,m,-1,a.u+1,1);o=y(M,m,-1,7,1);yb=y(M,m,-1,a.u+1,1);v=y(eJ,s,-1,a.u+1,2);D=y(eJ,s,-1,a.v+1,2);fa=0;if(0==a.u)return l;ZF(a,!0);ug=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ug=!1;break}if(a.o.t&&ug){fJ(a);KG(a);gJ(a,D);hJ(a,v,D);var Kb,Ed,sf,fc,Le,Fd,Gd,jb,iK,ee,w,ya,tn,un,Ct,yf,Qa,vn,wn,Qc,xn;Kb=y(M,m,-1,a.u+1,1);Ed=y(M,m,-1,a.u+1,1);jb=y(iJ,s,-1,a.u+1,3);var Dt=a.u,yn, +Lh,Et,Gg,Zj,Se,zf;Zj=y(iJ,s,-1,Dt+2,3);Se=y(M,m,-1,100,1);zf=5;Gg=0;Se[0]=3;Zj[1]=vh;Zj[2]=wh;Et=2;if(!(3>Dt))for(;zf<Se[Gg]*Se[Gg];){Lh=0;for(yn=!0;yn&&Lh<=Gg&&zf>=Se[Lh]*Se[Lh];)0==zf%Se[Lh]?yn=!1:++Lh;if(yn){Zj[++Et]=Ru(zf);if(Et>=Dt)break;Gg<Se.length-1&&(++Gg,Se[Gg]=zf)}zf+=2}for(w=1;w<=a.u;++w){for(ya=wn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(wn*=a.i[ya]);vn=a.c[w];18==vn&&(xn=a.p[w],Fd=xn.charCodeAt(0)-65+1,Gd=0,1<xn.length&&(Gd=xn.charCodeAt(1)-97),0>Fd&&(Fd=0),0>Gd&&(Gd=0),vn=28*Fd+Gd); +yf=0;-2>a.B[w]?yf=1:-2==a.B[w]?yf=2:-1==a.B[w]?yf=3:1==a.B[w]?yf=4:2==a.B[w]?yf=5:2<a.B[w]&&(yf=6);Qc=1;jb[w]=Ru(wn);Qc*=126;jb[w]=Mu(jb[w],Ru(a.y[w]*Qc));Qc*=7;jb[w]=Mu(jb[w],Ru(yf*Qc));Qc*=7;jb[w]=Mu(jb[w],Ru(vn*Qc));Qc*=783;jb[w]=Mu(jb[w],Ru(a.A[w]*Qc))}for(Le=0;!aJ(a,Kb,jb);){Ct=!1;for(w=1;w<=a.u;++w)Kb[w]!=Ed[w]&&(Ed[w]=Kb[w],Ct=!0);if(Ct){for(w=1;w<=a.u;++w){jb[w]=uh;for(ya=1;ya<=a.A[w];++ya)jb[w]=Vu(jb[w],Zj[Kb[a.H[w][ya]]])}Le=0}else if(0<Le){for(w=1;w<=a.u;++w)jb[w]=uh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Kb[w]==Kb[ya]){jb[w]=vh;break a}}else{for(w=1;w<=a.u;++w){jb[w]=uh;for(ya=1;ya<=a.A[w];++ya)sf=a.H[w][ya],jb[w]=Vu(jb[w],Ru(a.c[sf]*a.i[XI(a,w,sf)]))}Le=1}aJ(a,Kb,jb);for(w=1;w<=a.u;++w)jb[w]=Ru(Ed[w]*a.u+Kb[w])}for(w=1;w<=a.u;++w)Ed[w]=Kb[w];for(Qa=1;Qa<=a.u;++Qa)for(w=1;w<=a.u;++w)if(Ed[w]==Qa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Qa];a.B[w]=a.B[Qa];a.K[w]=a.K[Qa];a.N[w]=a.N[Qa];a.A[w]=a.A[Qa];a.c[Qa]=a.c[0];a.B[Qa]=a.B[0]; 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+a.u;fc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<tn?(tn=a.I[ya],un=a.J[ya],fc=ya):a.I[ya]==tn&&a.J[ya]<un&&(un=a.J[ya],fc=ya);ee=a.I[w];a.I[w]=a.I[fc];a.I[fc]=ee;ee=a.J[w];a.J[w]=a.J[fc];a.J[fc]=ee;ee=a.t[w];a.t[w]=a.t[fc];a.t[fc]=ee;ee=a.C[w];a.C[w]=a.C[fc];a.C[fc]=ee;iK=a.f[w];a.f[w]=a.f[fc];a.f[fc]=iK}lG(a);oG(a);gJ(a,D);hJ(a,v,D)}else{gJ(a,D);a.i=y(M,m,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(M,m,-1,a.u+1,1);Nc=1;a.b[1]=1;for(Z=0;;){L=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=yb[c]){Mc=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Mc=!1;break}Mc&&(++fa,r[fa]=c,q[fa]=g)}}else o[++L]=g;if(0==L){if(Nc==a.u)break;c=n[Z--]}else if(1==L)yb[o[1]]=c,c=o[1],a.b[c]=++Nc;else{n[++Z]=c;e=0;for(t=1;t<=L;++t)if(h=XI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=L;++t)if(h=XI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Nc}}yb=y(M,m,-1,a.u+1,1);b=y(M,m,-1,a.u+1,1);R=y(eJ,s,-1,a.u+1,2);Xd=y(eJ,s,-1,a.u+1,2);f=Nc=Z=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(yb[c]=f);b[++Nc]=c;for(a.b[c]=0;;){L=e=0;ub=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==Z)break a;Xd[c]=!0;c=n[Z--]}else break}f=c;c=e;1<L&&(n[++Z]=f,R[e]=!0)}Yd=y(M,m,-1,a.v+1,1);Zd=y(M,m,-1,a.u+1,1);if(a.o.Pb){var kK=yb,vO=fa,Ft,lK,Mh,Te,Gt,Ht,Oa,$j,It;Mh=y(M,m,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Mh[b[Oa]]=Oa;Gt=y(eJ,s,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)Ft=b[Oa],lK=kK[Ft],Te=XI(a,Ft,lK),0!=Te&&(jJ(a,Te,Mh,Yd,D),Gt[Te]=!0);for(Oa=1;Oa<=a.v;++Oa)Gt[Oa]||jJ(a,Oa,Mh,Yd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Ht=It=0;for($j=1;$j<=a.A[Oa];++$j){Te=XI(a,Oa,a.H[Oa][$j]);if(5==a.i[Te])continue a;1==a.t[Te]&&0!=kJ(a,Te,Oa)&&++It;2==a.t[Te]&&(Ht=a.H[Oa][$j])}if(0!=It)if(0<Ht){var ka=a,nK=Oa,Af=Mh,cd=Zd,vc=void 0,ak=void 0,Rc=void 0,Ue=void 0,Sc=void 0,zn=void 0,An=void 0,Bn=void 0,fe=void 0,dd=void 0,ed=void 0, +Jt=void 0,bk=void 0,ge=void 0,ck=void 0,Ve=void 0,dk=void 0,Kt=void 0,ek=void 0,We=void 0,oK=void 0,Bf=void 0,pK=void 0,Lt=void 0,fk=void 0,Cf=void 0,ed=1,ak=nK,vc=y(M,m,-1,ka.u+1,1);for(vc[1]=nK;;){Jt=!1;for(dd=1;dd<=ka.A[ak];++dd)if(Rc=ka.H[ak][dd],!(Rc==vc[1]||Rc==vc[ed-1]))if(Ue=XI(ka,ak,Rc),2==ka.t[Ue]&&5!=ka.i[Ue]){ak=vc[++ed]=Rc;Jt=!0;break}if(!Jt)break}if(!(0==ed%2||2>ka.A[vc[ed]]||3<ka.A[vc[ed]])){Cf=vc[1];Sc=vc[~~((ed+1)/2)];fe=vc[ed];Bf=We=Ve=ge=0;Lt=Kt=!1;for(dd=1;dd<=ka.A[Cf];++dd)Rc= +ka.H[Cf][dd],Ue=XI(ka,Cf,Rc),1!=ka.t[Ue]||5==ka.i[Ue]||(0==ge?ge=Rc:Ve=Rc);0<Af[Ve]&&Af[ge]>Af[Ve]&&(zn=ge,ge=Ve,Ve=zn);bk=ge;0==ge&&(bk=Ve,Kt=!0);for(dd=1;dd<=ka.A[fe];++dd)Rc=ka.H[fe][dd],Ue=XI(ka,fe,Rc),1!=ka.t[Ue]||5==ka.i[Ue]||(0==We?We=Rc:Bf=Rc);0<Af[Bf]&&Af[We]>Af[Bf]&&(zn=We,We=Bf,Bf=zn);ek=We;0==We&&(ek=Bf,Lt=!0);ck=kJ(ka,XI(ka,Cf,ge),Cf);dk=kJ(ka,XI(ka,Cf,Ve),Cf);oK=kJ(ka,XI(ka,fe,We),fe);pK=kJ(ka,XI(ka,fe,Bf),fe);1<(0>ck+dk?-(ck+dk):ck+dk)||0!=oK||0!=pK?rs(ka.o,"Bad stereoinfo on allene !"): +(An=ka.K[vc[ed-1]]-ka.K[fe],Bn=ka.N[vc[ed-1]]-ka.N[fe],fk=Math.sqrt(An*An+Bn*Bn),0.001>fk&&(fk=0.001),0<(ka.N[ek]-ka.N[vc[ed-1]])*(An/fk)-(ka.K[ek]-ka.K[vc[ed-1]])*(Bn/fk)?cd[Sc]=1:cd[Sc]=-1,Kt&&(cd[Sc]*=-1),Lt&&(cd[Sc]*=-1),bk==ge&&0>ck&&(cd[Sc]*=-1),bk==Ve&&0>dk&&(cd[Sc]*=-1),Af[bk]>Af[ek]&&(cd[Sc]*=-1))}}else b:{var wc=a,xc=Oa,wO=kK,xO=Mh,yO=r,zO=q,AO=vO,Cn=Zd,Dn=void 0,fd=void 0,Mt=void 0,Nh=void 0,Ca=void 0,Oh=void 0,Id=void 0,gk=void 0,he=void 0,Tb=void 0,ia=void 0,Mb=void 0,Xe=void 0,En=void 0, +gd=void 0,oa=void 0,Fn=void 0,Mb=y(M,m,-1,4,1),En=y(M,m,-1,4,1),Ph=wc,ie=xc,qK=xO,Nt=wO,rK=yO,sK=zO,BO=AO,Nb=Mb,hk=void 0,hd=void 0,Gn=void 0,Hn=void 0,Ot=void 0,ik=void 0,ik=-1;0<Nt[ie]&&(Nb[++ik]=Nt[ie]);for(hd=1;hd<=BO;++hd)rK[hd]==ie&&(Nb[++ik]=sK[hd]),sK[hd]==ie&&(Nb[++ik]=rK[hd]);for(hd=ik+1;hd<Ph.A[ie];++hd){Ot=Ph.u+1;Gn=1;c:for(;Gn<=Ph.A[ie];++Gn){hk=Ph.H[ie][Gn];for(Hn=0;Hn<hd;++Hn)if(hk==Nb[Hn])continue c;qK[hk]<Ot&&(Ot=qK[hk],Nb[hd]=hk)}}0==Nt[ie]&&0<Ph.y[ie]?(Nb[3]=Nb[2],Nb[2]=Nb[1],Nb[1]= +Nb[0],Nb[0]=-1):0<Ph.y[ie]&&(Nb[3]=Nb[2],Nb[2]=Nb[1],Nb[1]=-1);for(Ca=gk=Oh=Nh=Fn=Id=Tb=0;4>Ca;++Ca)0>=Mb[Ca]||(Dn=XI(wc,xc,Mb[Ca]),En[Ca]=kJ(wc,Dn,xc),0<En[Ca]?(++Tb,Fn=Mb[Ca],Oh=Mb[Ca]):0>En[Ca]?(++Id,Nh=Mb[Ca],Oh=Mb[Ca]):gk=Mb[Ca]);he=Tb+Id;oa=y(M,m,-1,4,1);gd=0;if(3==wc.A[xc]){if(1==Tb&&1==Id||3==he&&0<Tb&&0<Id){rs(wc.o,"Error in C3H stereospecification !");break b}Xe=Mb[0];1==he?Xe=Oh:2==he&&(Xe=gk);ia=VI(wc,xc,Xe,Mb);oa[0]=Oh;oa[1]=-1;oa[2]=ia[2];oa[3]=ia[1];0<Tb?gd=1:gd=-1}else if(4==wc.A[xc])if(1== +he)ia=VI(wc,xc,Oh,Mb),oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],0<Tb?gd=1:gd=-1;else{Xe=Mb[0];1<gk&&(Xe=gk);1==Tb?Xe=Fn:1==Id&&(Xe=Nh);ia=VI(wc,xc,Xe,Mb);fd=y(M,m,-1,4,1);for(Ca=0;4>Ca;++Ca)Dn=XI(wc,xc,ia[Ca]),fd[Ca]=kJ(wc,Dn,xc);if(4==he){if(0==Tb||0==Id){rs(wc.o,"Error in C4 stereospecification !");break b}if(1==Tb||1==Id)oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],gd=fd[0];else{for(Ca=0;4>Ca;++Ca)-1==fd[Ca]&&(fd[Ca]=0);he=2}}else if(3==he)if(3==Tb||3==Id)oa[0]=ia[0],oa[1]=ia[3],oa[2]= +ia[2],oa[3]=ia[1],0<Tb?gd=-1:gd=1;else{1==Tb?Tb=Mt=1:Id=Mt=-1;for(Ca=0;4>Ca;++Ca)fd[Ca]==Mt&&(fd[Ca]=0);he=2}if(2==he)if(1==Tb&&1==Id)ia[1]==Nh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Nh&&(ia[2]=ia[3]),oa[0]=Fn,oa[1]=Nh,oa[2]=ia[2],oa[3]=ia[1],gd=1;else{if(fd[0]==fd[1]||fd[1]==fd[2]){rs(wc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=fd[0]?(oa[0]=ia[0],oa[1]=ia[2],oa[2]=ia[1],oa[3]=ia[3]):(oa[0]=ia[1],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[0]);1<Tb?gd=1:gd=-1}}var $=oa,jk=Mb,qb=void 0;jk[0]==$[1]?(qb= +$[0],$[0]=$[1],$[1]=qb,qb=$[2],$[2]=$[3],$[3]=qb):jk[0]==$[2]?(qb=$[2],$[2]=$[0],$[0]=qb,qb=$[1],$[1]=$[3],$[3]=qb):jk[0]==$[3]&&(qb=$[3],$[3]=$[0],$[0]=qb,qb=$[1],$[1]=$[2],$[2]=qb);jk[1]==$[2]?(qb=$[1],$[1]=$[2],$[2]=qb,qb=$[2],$[2]=$[3],$[3]=qb):jk[1]==$[3]&&(qb=$[1],$[1]=$[3],$[3]=qb,qb=$[2],$[2]=$[3],$[3]=qb);oa[2]==Mb[2]?Cn[xc]=1:oa[2]==Mb[3]?Cn[xc]=-1:rs(wc.o,"Error in stereoprocessing ! - t30");Cn[xc]*=gd}}}Za=new pI;j=y(M,m,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t]; +R[c]&&(Za.b.b+=ua);0<yb[t]&&lJ(a,c,yb[c],Za,Yd);var Qh=v[c],Ob=void 0,kk=void 0,Rh=void 0,V=void 0,V=Tc,Ob=!1;0!=a.B[c]&&(Ob=!0);0!=Zd[c]&&(Ob=!0);Rh=-1;for(kk=1;kk<=a.z;++kk)if(a.r[kk][0]==c){Rh=a.r[kk][1];break}-1<Rh&&(Ob=!0);a.o.Ob&&0<a.e[c]&&(Ob=!0,Rh=1);switch(a.c[c]){case 2:V=Cb;break;case 3:Qh?V="c":V=Fb;break;case 4:Qh?(V=Mf,0<a.y[c]&&(Ob=!0)):V=kc;break;case 5:Qh?V="o":V=rc;break;case 7:Qh?(V="p",0<a.y[c]&&(Ob=!0)):V=tc;break;case 8:Qh?V=zg:V=Hc;break;case 13:Qh?V=Cg:V=Jc;Ob=!0;break;case 6:V= +Kc;Ob=!0;break;case 9:V=Vb;break;case 10:V=Jb;break;case 11:V=Eb;break;case 12:V=bc;break;case 1:V=Zb;Ob=!0;break;case 19:V=uc;Ob=!0;break;case 20:V=yc;Ob=!0;break;case 21:V=zc;Ob=!0;break;case 22:V=Ac;Ob=!0;break;case 18:Ob=!0,V=a.p[c],(H(V,wa)||H(V,$c)||H(V,wb))&&(Ob=!1)}Ob&&(V=Uc+V,1==Zd[c]?V+=vb:-1==Zd[c]&&(V+="@@"),1==a.y[c]?V+=Zb:1<a.y[c]&&(V+=Zb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<Xj(a.B[c])&&(V+=Xj(a.B[c]))),-1<Rh&&(V+=mb+Rh),V+=Xc);Ln(Za.b,V);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&lJ(a,r[E],q[E],Za,Yd),9<E&&(Za.b.b+="%"),Kn(Za,l+(new S(E)).b);Xd[c]&&(Za.b.b+=va)}return Za.b.b}function QG(a){a=new $E(a);lG(a);return a} +function mG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)pF(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function nG(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&mG(a,c);0==a.A[d]&&mG(a,d)} +function fJ(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=XI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&mG(a,c)}}}function cJ(a){var b;b=a.c.length;a.H=cu([b,7]);a.A=y(M,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function hJ(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,m,-1,a.v+1,1);r=y(eJ,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[XI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(eJ,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(eJ,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:dJ(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(eJ,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function oF(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(JF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(JF((a.N[b]+a.N[c])/2)))}function gJ(a,b){var c;for(c=1;c<=a.v;++c)QF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function OF(a,b){var c;c=(LE(),RE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function dJ(a,b){return 2==a.t[b]?!0:!1}function QF(a,b,c){var d,e,f,g;g=1;a.b=y(M,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function AG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=cu([b+5,2]),qI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function jG(a){var b;a.z=0;a.s=0;RG(a);for(b=1;b<=a.u;++b)a.E=b,AG(a);a.E=0} +function kG(a){var b,c;b=y(lF,s,-1,4,1);mF(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function gF(a,b){var c,d,e,f,g,j,h,n;c=y(lF,s,-1,4,1);mF(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;mF(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function NG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function qG(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Uc)&&jI(c,Xc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Zb);g=Wj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Gw(c,d+1);try{a.o.z=XD(j,10)}catch(h){if(h=cj(h),A(h,125))a.o.z=0;else throw h;}a.E=b;AG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Fb)?3:H(d,Cb)?2:H(d,kc)?4:H(d,rc)?5:H(d,tc)?7:H(d,Hc)?8:H(d,Vb)?9:H(d,Jb)?10:H(d,Eb)?11:H(d,bc)?12:H(d,Zb)?1:H(d,Jc)?13:H(d,Kc)?6:H(d,uc)?19:H(d,yc)?20:H(d,zc)?21:H(d,Ac)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=VH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=VH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=VH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=VH(c,g++);for(;45==e;)--d,e=VH(c,g++)}a.B[b]=d}}} +function YF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new sE(b);try{for(;b.k=lE(b,b.b),b.k<b.j;)d=WF(XD(oE(b),10)).b,c=e=WF(XD(oE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=cj(f),A(f,125))In(f);else throw f;}}function lJ(a,b,c,d,e){b=XI(a,b,c);5!=a.i[b]&&dJ(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),Ln(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Wc)} +function BG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,rs(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:rs(a.o,"Stereomarking allowed only on single and double bonds!")} +function jJ(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=XI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=XI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=XI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=XI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))rs(a.o,"Not unique E/Z geometry !");else{j=XI(a,b,e);f=XI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=XI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function bJ(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=XI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(dJ(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function kJ(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function oG(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=bJ(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function qF(a){UI(this);this.o=a;this.z=this.v=this.u=0} +function 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qE(f);oE(g);oE(g);j=WF(XD(oE(g),10)).b; +for(e=1;e<=j;++e)c=WF(XD(oE(g),10)).b,this.B[c]=WF(XD(oE(g),10)).b}if(0==f.indexOf("M APO")){g=new qE(f);oE(g);oE(g);j=WF(XD(oE(g),10)).b;for(e=1;e<=j;++e)c=WF(XD(oE(g),10)).b,f=WF(XD(oE(g),10)).b,this.E=c,W(this,0),qG(this,this.u,uc+f),this.E=0}}fJ(this);lG(this)}} +function UG(a,b){var c,d,e,f,g;qF.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));jI(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new qE(b);d=WF(XD(oE(f),10)).b;e=WF(XD(oE(f),10)).b;for(c=1;c<=d;++c)g=oE(f),CG(this),qG(this,this.u,g),this.K[c]=(new gI(dI(oE(f)))).b,this.N[c]=-(new gI(dI(oE(f)))).b;for(c=1;c<=e;++c)if(JG(this),this.I[c]=WF(XD(oE(f),10)).b,this.J[c]=WF(XD(oE(f),10)).b,this.t[c]=WF(XD(oE(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function nR(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])QR(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,QR(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){tC(a.k,Cf);a.k.N=9;return}for(d=1;d<=a.y[a.C];++d)if(b=a.r[NR(a, -a.C,a.F[a.C][d])],2<d||1!=b){tC(a.k,Gf);a.k.N=9;return}b=v(oQ,k,-1,2,1);OR(a,a.C,h,b);e=a.I[a.C]-b[0];g=a.L[a.C]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)rR(a),o=f*d+1.5707963267948966,a.I[a.s]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.D){b=a.G[a.D];c=a.H[a.D];d=0;2==a.y[b]?a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]:2==a.y[c]&&(a.F[c][1]!=b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]); -e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;r=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(r=-r,m=0);n=a.I[b]+o*e-r*g;r=a.L[b]+r*e+o*g;for(d=1;d<=i;++d)rR(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=r+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)rR(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)wR(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&&(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f= -1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[NR(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f],1<a.r[NR(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2; -a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,q,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=K(J(kP((a.I[b]+a.I[e])/2))),a.M[c]=K(J(kP((a.L[b]+a.L[e])/2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]= -0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;wR(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2)));a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]? -(wR(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(wR(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0<h[f]&&(cR(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b]; -for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&PR(a,i);-1<l&&(a.C=l)}function QR(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)rR(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)} -function PR(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=tR(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)}function NR(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function RR(a,b,c){var d,e,f,g;e=It;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(AE(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)AE(c[d])&&!oE(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)uE(c[d],e)&&(b[d]=g,c[d]=It,++f);if(f==a.s)break}return g==a.s} -function qQ(a){var b,c,d;b=v(oQ,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{pQ(a,b);c=~~(c/2)-K(J(Math.round(b[0])));d=~~(d/2)-K(J(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;rQ(a)}} -function pQ(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function mR(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=SR(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&tC(a.k,We);0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?tC(a.k,Ye):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?tC(a.k,Te):3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break; -case 5:case 8:case 13:2<d?tC(a.k,Ue):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:tC(a.k,Ve);break;case 18:tC(a.k,$i)}} -function UQ(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,q,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,q,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&cR(a,c);qQ(a);tC(a.k,Ki);return 1} -function tR(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function xR(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];eR(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),eR(a));4==a.r[d]&&(a.r[d]=1)}} -function MR(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function IO(a){var b;TR(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);rQ(a);eR(a)} -function rR(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),uP(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),uP(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),uP(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),uP(a.d,b,a.d.length),a.d=b,b=v(ZD,k,1,c,0),uP(a.c,b,a.c.length),a.c=b,b=v(ZD,k,1,c,0),uP(a.n,b,a.n.length),a.n=b,b=v(oQ,k,-1,c,1),uP(a.I,b,a.I.length),a.I=b,b=v(oQ,k,-1,c,1),uP(a.L,b,a.L.length),a.L=b,b=OD([c,7]),uP(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),uP(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function NQ(a,b,c,d,e,f){var g;g=K(J(kP(a.I[b]-c/2)));f||(g-=d-c);a=K(J(kP(a.L[b]-~~(e/2))));return new EK(g-1-2,a-2,d+1+4,e+4)} -function wR(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),uP(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),uP(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),uP(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),uP(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),uP(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),uP(a.M,c,a.M.length),a.M=c,b=v(ZD,k,1,b,0),uP(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function hR(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+uc);i+=(YP(),aa);i+=zg+new IP+da;i+=gR(a.s,3)+gR(a.t,3);i+=oa;g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=zR(0.055999999999999994*(a.I[e]-c),10,4)+zR(0.055999999999999994*(g-a.L[e]),10,4)+zR(0,10,4);h=MQ(a,e);1==h.length?h+=ha:2==h.length?h+=ea:3<h.length&&(h=gi);i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&& -(d=4-a.z[e]);h=ra+gR(d,3)+na;f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=gR(f,3):h+=ja;i+=h+ka}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:UR(a,e)&&(g=2),c=gR(a.G[e],3)+gR(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=gR(a.H[e],3)+gR(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=gR(a.H[e],3)+gR(a.G[e],3)),i+=c+gR(g,3)+gR(d,3)+ma;for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+=Pg+gR(e,4)+gR(a.z[e],4)+aa);return i+=Rg} -function AR(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,G,B,M,N,V,ba,L,gc,zc,Vf,vb,Ld,Md,Nd,gb,Ac;o=v(I,q,-1,a.s+10,1);n=v(I,q,-1,a.s+10,1);l=v(I,q,-1,a.s+1,1);m=v(I,q,-1,7,1);vb=v(I,q,-1,a.s+1,1);w=v(VR,k,-1,a.s+1,2);G=v(VR,k,-1,a.t+1,2);gc=0;if(0==a.s)return j;UQ(a,!0);Vf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Vf=!1;break}if(a.k.r&&Vf){WR(a);xR(a);XR(a,G);YR(a,w,G);var Cb,pd,Xe,Xb,re,qd,rd,cb,nH,Pd,t,wa,xm,ym,es,df,Ma,zm,Am,Dc,Bm;Cb=v(I,q,-1,a.s+1,1);pd=v(I,q,-1,a.s+1,1);cb=v(ZR,k,-1,a.s+1,3);var fs=a.s,Cm, -nh,gs,hg,vj,xe,ef;vj=v(ZR,k,-1,fs+2,3);xe=v(I,q,-1,100,1);ef=5;hg=0;xe[0]=3;vj[1]=Kt;vj[2]=Lt;gs=2;if(!(3>fs))for(;ef<xe[hg]*xe[hg];){nh=0;for(Cm=!0;Cm&&nh<=hg&&ef>=xe[nh]*xe[nh];)0==ef%xe[nh]?Cm=!1:++nh;if(Cm){vj[++gs]=xE(ef);if(gs>=fs)break;hg<xe.length-1&&(++hg,xe[hg]=ef)}ef+=2}for(t=1;t<=a.s;++t){for(wa=Am=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(Am*=a.f[wa]);zm=a.b[t];18==zm&&(Bm=a.n[t],qd=Bm.charCodeAt(0)-65+1,rd=0,1<Bm.length&&(rd=Bm.charCodeAt(1)-97),0>qd&&(qd=0),0>rd&&(rd=0),zm=28*qd+rd); -df=0;-2>a.z[t]?df=1:-2==a.z[t]?df=2:-1==a.z[t]?df=3:1==a.z[t]?df=4:2==a.z[t]?df=5:2<a.z[t]&&(df=6);Dc=1;cb[t]=xE(Am);Dc*=126;cb[t]=sE(cb[t],xE(a.w[t]*Dc));Dc*=7;cb[t]=sE(cb[t],xE(df*Dc));Dc*=7;cb[t]=sE(cb[t],xE(zm*Dc));Dc*=783;cb[t]=sE(cb[t],xE(a.y[t]*Dc))}for(re=0;!RR(a,Cb,cb);){es=!1;for(t=1;t<=a.s;++t)Cb[t]!=pd[t]&&(pd[t]=Cb[t],es=!0);if(es){for(t=1;t<=a.s;++t){cb[t]=Jt;for(wa=1;wa<=a.y[t];++wa)cb[t]=BE(cb[t],vj[Cb[a.F[t][wa]]])}re=0}else if(0<re){for(t=1;t<=a.s;++t)cb[t]=Jt;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Cb[t]==Cb[wa]){cb[t]=Kt;break a}}else{for(t=1;t<=a.s;++t){cb[t]=Jt;for(wa=1;wa<=a.y[t];++wa)Xe=a.F[t][wa],cb[t]=BE(cb[t],xE(a.b[Xe]*a.f[NR(a,t,Xe)]))}re=1}RR(a,Cb,cb);for(t=1;t<=a.s;++t)cb[t]=xE(pd[t]*a.s+Cb[t])}for(t=1;t<=a.s;++t)pd[t]=Cb[t];for(Ma=1;Ma<=a.s;++Ma)for(t=1;t<=a.s;++t)if(pd[t]==Ma){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Ma];a.z[t]=a.z[Ma];a.I[t]=a.I[Ma];a.L[t]=a.L[Ma];a.y[t]=a.y[Ma];a.b[Ma]=a.b[0];a.z[Ma]=a.z[0]; -a.I[Ma]=a.I[0];a.L[Ma]=a.L[0];a.y[Ma]=a.y[0];pd[t]=pd[Ma];pd[Ma]=Ma;a.n[0]=a.n[t];a.n[t]=a.n[Ma];a.n[Ma]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Ma];a.c[Ma]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Ma];a.w[Ma]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Cb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Cb[a.G[t]],a.H[t]=Cb[a.H[t]],a.G[t]>a.H[t]&&(Pd=a.G[t],a.G[t]=a.H[t],a.H[t]=Pd,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){ym=xm= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<xm?(xm=a.G[wa],ym=a.H[wa],Xb=wa):a.G[wa]==xm&&a.H[wa]<ym&&(ym=a.H[wa],Xb=wa);Pd=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Pd;Pd=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Pd;Pd=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Pd;Pd=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Pd;nH=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=nH}IO(a);eR(a);XR(a,G);YR(a,w,G)}else{XR(a,G);a.f=v(I,q,-1,a.t+1,1);for(r=1;r<=a.t;++r)a.f[r]=a.r[r]}c=1;a.a=v(I,q,-1,a.s+1,1);Ac=1;a.a[1]=1;for(ba=0;;){L=0;for(r=1;r<=a.y[c];++r)if(g=a.F[c][r],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=vb[c]){zc=!0;for(M=1;M<=gc;++M)if(o[M]==c&&n[M]==g||o[M]==g&&n[M]==c){zc=!1;break}zc&&(++gc,o[gc]=c,n[gc]=g)}}else m[++L]=g;if(0==L){if(Ac==a.s)break;c=l[ba--]}else if(1==L)vb[m[1]]=c,c=m[1],a.a[c]=++Ac;else{l[++ba]=c;e=0;for(r=1;r<=L;++r)if(h=NR(a,m[r],c),!G[h]){e=m[r];break}if(0==e)for(r=1;r<=L;++r)if(h=NR(a,m[r],c),2==a.f[h]||3==a.f[h]){e=m[r];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++Ac}}vb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);N=v(VR,k,-1,a.s+1,2);Ld=v(VR,k,-1,a.s+1,2);f=Ac=ba=0; -for(r=1;r<=a.s;++r)if(1==a.a[r]){c=r;break}a:for(;;){0<f&&(vb[c]=f);b[++Ac]=c;for(a.a[c]=0;;){L=e=0;V=a.s+1;r=1;b:for(;r<=a.y[c];++r){g=a.F[c][r];for(B=1;B<=gc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.a[g]&&(++L,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ba)break a;Ld[c]=!0;c=l[ba--]}else break}f=c;c=e;1<L&&(l[++ba]=f,N[e]=!0)}Md=v(I,q,-1,a.t+1,1);Nd=v(I,q,-1,a.s+1,1);if(a.k.Ib){var pH=vb,RW=gc,hs,qH,oh,ye,is,js,Ka,wj,ks;oh=v(I,q,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)oh[b[Ka]]=Ka;is=v(VR, -k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)hs=b[Ka],qH=pH[hs],ye=NR(a,hs,qH),0!=ye&&($R(a,ye,oh,Md,G),is[ye]=!0);for(Ka=1;Ka<=a.t;++Ka)is[Ka]||$R(a,Ka,oh,Md,G);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){js=ks=0;for(wj=1;wj<=a.y[Ka];++wj){ye=NR(a,Ka,a.F[Ka][wj]);if(5==a.f[ye])continue a;1==a.r[ye]&&0!=aS(a,ye,Ka)&&++ks;2==a.r[ye]&&(js=a.F[Ka][wj])}if(0!=ks)if(0<js){var fa=a,sH=Ka,ff=oh,Vc=Nd,ic=void 0,xj=void 0,Ec=void 0,ze=void 0,Fc=void 0,Dm=void 0,Em=void 0,Fm=void 0,Qd=void 0,Wc=void 0,Xc=void 0, -ls=void 0,yj=void 0,Rd=void 0,zj=void 0,Ae=void 0,Aj=void 0,ms=void 0,Bj=void 0,Be=void 0,tH=void 0,gf=void 0,uH=void 0,ns=void 0,Cj=void 0,hf=void 0,Xc=1,xj=sH,ic=v(I,q,-1,fa.s+1,1);for(ic[1]=sH;;){ls=!1;for(Wc=1;Wc<=fa.y[xj];++Wc)if(Ec=fa.F[xj][Wc],!(Ec==ic[1]||Ec==ic[Xc-1]))if(ze=NR(fa,xj,Ec),2==fa.r[ze]&&5!=fa.f[ze]){xj=ic[++Xc]=Ec;ls=!0;break}if(!ls)break}if(!(0==Xc%2||2>fa.y[ic[Xc]]||3<fa.y[ic[Xc]])){hf=ic[1];Fc=ic[~~((Xc+1)/2)];Qd=ic[Xc];gf=Be=Ae=Rd=0;ns=ms=!1;for(Wc=1;Wc<=fa.y[hf];++Wc)Ec= -fa.F[hf][Wc],ze=NR(fa,hf,Ec),1!=fa.r[ze]||5==fa.f[ze]||(0==Rd?Rd=Ec:Ae=Ec);0<ff[Ae]&&ff[Rd]>ff[Ae]&&(Dm=Rd,Rd=Ae,Ae=Dm);yj=Rd;0==Rd&&(yj=Ae,ms=!0);for(Wc=1;Wc<=fa.y[Qd];++Wc)Ec=fa.F[Qd][Wc],ze=NR(fa,Qd,Ec),1!=fa.r[ze]||5==fa.f[ze]||(0==Be?Be=Ec:gf=Ec);0<ff[gf]&&ff[Be]>ff[gf]&&(Dm=Be,Be=gf,gf=Dm);Bj=Be;0==Be&&(Bj=gf,ns=!0);zj=aS(fa,NR(fa,hf,Rd),hf);Aj=aS(fa,NR(fa,hf,Ae),hf);tH=aS(fa,NR(fa,Qd,Be),Qd);uH=aS(fa,NR(fa,Qd,gf),Qd);1<(0>zj+Aj?-(zj+Aj):zj+Aj)||0!=tH||0!=uH?tC(fa.k,qe):(Em=fa.I[ic[Xc-1]]-fa.I[Qd], -Fm=fa.L[ic[Xc-1]]-fa.L[Qd],Cj=Math.sqrt(Em*Em+Fm*Fm),0.001>Cj&&(Cj=0.001),0<(fa.L[Bj]-fa.L[ic[Xc-1]])*(Em/Cj)-(fa.I[Bj]-fa.I[ic[Xc-1]])*(Fm/Cj)?Vc[Fc]=1:Vc[Fc]=-1,ms&&(Vc[Fc]*=-1),ns&&(Vc[Fc]*=-1),yj==Rd&&0>zj&&(Vc[Fc]*=-1),yj==Ae&&0>Aj&&(Vc[Fc]*=-1),ff[yj]>ff[Bj]&&(Vc[Fc]*=-1))}}else b:{var jc=a,kc=Ka,SW=pH,TW=oh,UW=o,VW=n,WW=RW,Gm=Nd,Hm=void 0,Yc=void 0,os=void 0,ph=void 0,ya=void 0,qh=void 0,td=void 0,Dj=void 0,Sd=void 0,Ob=void 0,ca=void 0,Eb=void 0,Ce=void 0,Im=void 0,Zc=void 0,la=void 0,Jm= -void 0,Eb=v(I,q,-1,4,1),Im=v(I,q,-1,4,1),rh=jc,Td=kc,vH=TW,ps=SW,wH=UW,xH=VW,XW=WW,Fb=Eb,Ej=void 0,$c=void 0,Km=void 0,Lm=void 0,qs=void 0,Fj=void 0,Fj=-1;0<ps[Td]&&(Fb[++Fj]=ps[Td]);for($c=1;$c<=XW;++$c)wH[$c]==Td&&(Fb[++Fj]=xH[$c]),xH[$c]==Td&&(Fb[++Fj]=wH[$c]);for($c=Fj+1;$c<rh.y[Td];++$c){qs=rh.s+1;Km=1;c:for(;Km<=rh.y[Td];++Km){Ej=rh.F[Td][Km];for(Lm=0;Lm<$c;++Lm)if(Ej==Fb[Lm])continue c;vH[Ej]<qs&&(qs=vH[Ej],Fb[$c]=Ej)}}0==ps[Td]&&0<rh.w[Td]?(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]=Fb[0],Fb[0]=-1):0< -rh.w[Td]&&(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]=-1);for(ya=Dj=qh=ph=Jm=td=Ob=0;4>ya;++ya)0>=Eb[ya]||(Hm=NR(jc,kc,Eb[ya]),Im[ya]=aS(jc,Hm,kc),0<Im[ya]?(++Ob,Jm=Eb[ya],qh=Eb[ya]):0>Im[ya]?(++td,ph=Eb[ya],qh=Eb[ya]):Dj=Eb[ya]);Sd=Ob+td;la=v(I,q,-1,4,1);Zc=0;if(3==jc.y[kc]){if(1==Ob&&1==td||3==Sd&&0<Ob&&0<td){tC(jc.k,Mf);break b}Ce=Eb[0];1==Sd?Ce=qh:2==Sd&&(Ce=Dj);ca=LR(jc,kc,Ce,Eb);la[0]=qh;la[1]=-1;la[2]=ca[2];la[3]=ca[1];0<Ob?Zc=1:Zc=-1}else if(4==jc.y[kc])if(1==Sd)ca=LR(jc,kc,qh,Eb),la[0]=ca[0],la[1]=ca[3], -la[2]=ca[2],la[3]=ca[1],0<Ob?Zc=1:Zc=-1;else{Ce=Eb[0];1<Dj&&(Ce=Dj);1==Ob?Ce=Jm:1==td&&(Ce=ph);ca=LR(jc,kc,Ce,Eb);Yc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)Hm=NR(jc,kc,ca[ya]),Yc[ya]=aS(jc,Hm,kc);if(4==Sd){if(0==Ob||0==td){tC(jc.k,Nf);break b}if(1==Ob||1==td)la[0]=ca[0],la[1]=ca[3],la[2]=ca[2],la[3]=ca[1],Zc=Yc[0];else{for(ya=0;4>ya;++ya)-1==Yc[ya]&&(Yc[ya]=0);Sd=2}}else if(3==Sd)if(3==Ob||3==td)la[0]=ca[0],la[1]=ca[3],la[2]=ca[2],la[3]=ca[1],0<Ob?Zc=-1:Zc=1;else{1==Ob?Ob=os=1:td=os=-1;for(ya=0;4>ya;++ya)Yc[ya]== -os&&(Yc[ya]=0);Sd=2}if(2==Sd)if(1==Ob&&1==td)ca[1]==ph?(ca[1]=ca[2],ca[2]=ca[3]):ca[2]==ph&&(ca[2]=ca[3]),la[0]=Jm,la[1]=ph,la[2]=ca[2],la[3]=ca[1],Zc=1;else{if(Yc[0]==Yc[1]||Yc[1]==Yc[2]){tC(jc.k,Of);break b}0!=Yc[0]?(la[0]=ca[0],la[1]=ca[2],la[2]=ca[1],la[3]=ca[3]):(la[0]=ca[1],la[1]=ca[3],la[2]=ca[2],la[3]=ca[0]);1<Ob?Zc=1:Zc=-1}}var U=la,Gj=Eb,ib=void 0;Gj[0]==U[1]?(ib=U[0],U[0]=U[1],U[1]=ib,ib=U[2],U[2]=U[3],U[3]=ib):Gj[0]==U[2]?(ib=U[2],U[2]=U[0],U[0]=ib,ib=U[1],U[1]=U[3],U[3]=ib):Gj[0]==U[3]&& -(ib=U[3],U[3]=U[0],U[0]=ib,ib=U[1],U[1]=U[2],U[2]=ib);Gj[1]==U[2]?(ib=U[1],U[1]=U[2],U[2]=ib,ib=U[2],U[2]=U[3],U[3]=ib):Gj[1]==U[3]&&(ib=U[1],U[1]=U[3],U[3]=ib,ib=U[2],U[2]=U[3],U[3]=ib);la[2]==Eb[2]?Gm[kc]=1:la[2]==Eb[3]?Gm[kc]=-1:tC(jc.k,Pf);Gm[kc]*=Zc}}}gb=new tP;i=v(I,q,-1,a.s+1,1);for(r=1;r<=a.s;++r)i[b[r]]=r;for(r=1;r<=a.s;++r){c=b[r];N[c]&&Zy(gb.a,xb);0<vb[r]&&bS(a,c,vb[c],gb,Md);var sh=w[c],Gb=void 0,Hj=void 0,th=void 0,Q=void 0,Q=jj,Gb=!1;0!=a.z[c]&&(Gb=!0);0!=Nd[c]&&(Gb=!0);th=-1;for(Hj= -1;Hj<=a.x;++Hj)if(a.p[Hj][0]==c){th=a.p[Hj][1];break}-1<th&&(Gb=!0);a.k.Hb&&0<a.d[c]&&(Gb=!0,th=1);switch(a.b[c]){case 2:Q=ne;break;case 3:sh?Q=Vl:Q=Ee;break;case 4:sh?(Q=Kp,0<a.w[c]&&(Gb=!0)):Q=vh;break;case 5:sh?Q=hq:Q=Qh;break;case 7:sh?(Q=Oq,0<a.w[c]&&(Gb=!0)):Q=Wh;break;case 8:sh?Q=Xr:Q=wi;break;case 13:sh?Q=rs:Q=Di;Gb=!0;break;case 6:Q=Ii;Gb=!0;break;case 9:Q=Rf;break;case 10:Q=Ze;break;case 11:Q=we;break;case 12:Q=kg;break;case 1:Q=bg;Gb=!0;break;case 19:Q=hi;Gb=!0;break;case 20:Q=ii;Gb=!0; -break;case 21:Q=ji;Gb=!0;break;case 22:Q=ki;Gb=!0;break;case 18:Gb=!0,Q=a.n[c],(F(Q,Ib)||F(Q,el)||F(Q,Yd))&&(Gb=!1)}Gb&&(Q=lj+Q,1==Nd[c]?Q+=Wd:-1==Nd[c]&&(Q+=Xd),1==a.w[c]?Q+=bg:1<a.w[c]&&(Q+=bg+a.w[c]),0!=a.z[c]&&(0<a.z[c]?Q+=Jb:Q+=Tb,1<Wv(a.z[c])&&(Q+=Wv(a.z[c]))),-1<th&&(Q+=kd+th),Q+=Vk);Zy(gb.a,Q);for(B=1;B<=gc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&bS(a,o[B],n[B],gb,Md),9<B&&Zy(gb.a,jb),$y(gb,j+(new S(B)).a);Ld[c]&&Zy(gb.a,Ab)}return Nz(gb.a)} -function cR(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)zO(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], 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b;b=a.b.length;a.F=OD([b,7]);a.y=v(I,q,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function YR(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,q,-1,a.t+1,1);o=v(VR,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[NR(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:UR(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(VR,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function rQ(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=K(J(kP((a.I[b]+a.I[c])/2))),a.M[d]=K(J(kP((a.L[b]+a.L[c])/2)))}function XR(a,b){var c;for(c=1;c<=a.t;++c)OQ(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function MQ(a,b){var c;c=(YP(),rO)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function UR(a,b){return 2==a.r[b]?!0:!1}function OQ(a,b,c){var d,e,f,g;g=1;a.a=v(I,q,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function pR(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=OD([b+5,2]),uP(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function pO(a){var b;a.x=0;a.q=0;AR(a);for(b=1;b<=a.s;++b)a.C=b,pR(a);a.C=0} -function bR(a){var b,c;b=v(oQ,k,-1,4,1);pQ(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function kQ(a,b){var c,d,e,f,g,i,h,l;c=v(oQ,k,-1,4,1);pQ(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;pQ(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function yR(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function fR(a,b,c){var d,e,f,g,i;if(0==c.indexOf(lj)&&mP(c,Vk))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Kb)&&(f=!0);-1<c.indexOf(nd)&&(f=!0);-1<c.indexOf(Va)&&(f=!0);-1<c.indexOf(Ia)&&(f=!0);d=c.indexOf(kd);e=c.indexOf(bg);g=Vv(c.indexOf(Jb),c.indexOf(Tb));if(-1<d){i=mG(c,d+1);try{a.k.x=GN(i,10)}catch(h){if(h=cv(h),y(h,73))a.k.x=0;else throw h;}a.C=b;pR(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=F(d,Ee)?3:F(d,ne)?2:F(d,vh)?4:F(d,Qh)?5:F(d,Wh)?7:F(d,wi)?8:F(d,Rf)?9:F(d,Ze)?10:F(d,we)?11:F(d,kg)?12:F(d,bg)?1:F(d,Di)?13:F(d,Ii)?6:F(d,hi)?19:F(d,ii)?20:F(d,ji)?21:F(d,ki)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=lP(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=lP(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=lP(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=lP(c,g++);for(;45==e;)--d,e=lP(c,g++)}a.z[b]=d}}} -function uO(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new aO(b);try{for(;b.j=UN(b,b.a),b.j<b.i;)d=gP(GN(XN(b),10)).a,c=e=gP(GN(XN(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=cv(f),y(f,73))Xy(f);else throw f;}}function bS(a,b,c,d,e){b=NR(a,b,c);5!=a.f[b]&&UR(a,b)?Zy(d.a,Od):3==a.r[b]?Zy(d.a,Va):9==a.r[b]?(e=Vd,a=a.e[b],null!=a&&(e=a),Zy(d.a,e)):1==e[b]?Zy(d.a,yc):-1==e[b]&&Zy(d.a,nj)} -function qR(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,tC(a.k,Ni);else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:tC(a.k,Mi)} -function $R(a,b,c,d,e){var 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+25*j/q));for(f=b;f<=c;++f)2==d?o[f]=o[f]*j/q:o[f]=o[f]*e/r;r=-e/2;q=0;1==d?r=-e-24:3==d?r=24:2==d&&(r=0,q=-j);for(f=b;f<=c;++f){if(a.A){for(b=1;b<=a.gb[f].u;++b)a.gb[f].K[b]*=a.C,a.gb[f].N[b]*=a.C;VE(a.gb[f])}2==d?q+=o[f]/2+g:r+=o[f]/2+g;for(b=1;b<=a.gb[f].u;++b)a.gb[f].K[b]+=r,a.gb[f].N[b]+=q;2==d?q+=o[f]/2:r+=o[f]/2;a.A||WE(a.gb[f])}a.C*=h}} +function XE(a){var b;a.nb=!0;a.d=202;a.qb=!1;if(0!=a.vb){a.nb=!0;a.i=!0;for(b=a.f;b<a.vb;++b)a.gb[b]=a.gb[b+1];--a.vb;a.f=a.vb;0<a.vb?a.$=a.gb[a.f]:(a.$=new YE(a),a.$.s=0);null!=a.tb&&fE(a.tb,null)}}function ZE(a,b){var c,d,e,f;f=new MC;d=Lc;c="MOL";e="MOL or SDF";b&&(d="SMIRKS",e=c=Bc);d=new FC(Qb+d);var g=(JE(),KE).c;d.d=g;LC(f,d);YA(d.e,a);d=new FC(Qb+c);d.d=ME.c;YA(d.e,a);LC(f,d);a.wb&&(LC(f,new FC(Ca)),c=a.yb,null==c&&(c="Paste "+e),d=new FC(c),d.d=NE.c,YA(d.e,a),LC(f,d));Uz(a,f);return f} +function $E(a,b,c,d){var e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);U(b,uE);a.pb?(f==a.d&&U(b,UB(uE)),tC(b,h,g,a.Z,a.Z),U(b,(EB(),JB)),aF(b,h,g,a.Z-1,a.Z-1)):f==a.d?sC(b,h+1,g+1,a.Z,a.Z,!1):sC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(U(b,(EB(),LB)),f){case 101:U(b,OB);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;bF(b,!0);cF(b,dF(b,f,d,c,e));U(b,LB);f=h+3;d=g+3;c=a.Z- +6;e=a.Z-6;b.o&&(bF(b,!1),cF(b,dF(b,f,d,c,e)));eF(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);tC(b,h+9,g+9,2,4);tC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(U(b,MB),tC(b,h+10,g+18,4,4));0.96<Math.random()&&(U(b,OB),tC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);V(b,d,g+a.Z-c,j,g+~~(a.Z/2));V(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);V(b,j-f,n,j-2*f,n);V(b,j+f,n,j+2*f,n);U(b,PB);V(b,d,g+c,j,g+~~(a.Z/2));V(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;V(b,j-f,n,j-2*f,n);V(b,j+f, +n,j+2*f,n);U(b,LB);break;case 107:U(b,NB);tC(b,h+4,g+4,a.Z-8,a.Z-8);U(b,LB);aF(b,h+4,g+4,a.Z-8,a.Z-8);eF(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);tC(b,h+9,g+9,2,4);tC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);V(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);V(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;V(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);V(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),U(b,RB),aF(b,c,e,d,d),U(b,KB),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= +o+f,V(b,c,g,j,o),V(b,j,o,n,g),g=e+d+f,o=g+f,V(b,c,g,j,o),V(b,j,o,n,g),h+=f,n=h+f,g=e+d,V(b,n,e,h,a),V(b,h,a,n,g),h=c+d+f,n=h+f,V(b,h,e,n,a),V(b,n,a,h,g));break;case 110:fF(b,h,g,a.Z,!0);break;case 111:fF(b,h,g,a.Z,!1);break;case 109:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));V(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));V(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:U(b,FB);tC(b,h+3,g+5,a.Z-7,a.Z-11);U(b,LB);aF(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:U(b,uE); +a.qb&&sC(b,h+1,g+1,a.Z,a.Z,!1);U(b,LB);gF(a,b,h,g,"NEW");break;case 106:U(b,MB);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,LB);V(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));gF(a,b,h+6,g,vc);break;case 104:U(b,MB);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,LB);break;case 105:a.Ob?(U(b,QB),V(b,h+11,g+5,h+9,g+9),V(b,h+9,g+9,h+4,g+9),V(b,h+4,g+9,h+8,g+12),V(b, +h+8,g+12,h+6,g+18),V(b,h+6,g+18,h+11,g+15),V(b,h+12,g+5,h+14,g+9),V(b,h+14,g+9,h+19,g+9),V(b,h+19,g+9,h+15,g+12),V(b,h+15,g+12,h+17,g+18),V(b,h+17,g+18,h+12,g+15),U(b,LB)):gF(a,b,h,g,"123");break;case 114:U(b,SB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);tC(b,d,c,f,f);U(b,LB);hF(a,b,h,g,FB,"i");break;case 201:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:V(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));V(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);V(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:V(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));V(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));V(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:iF(a,b,h,g+2,3);break;case 207:iF(a,b,h,g,4);break; +case 208:iF(a,b,h,g,5);break;case 209:iF(a,b,h,g,1);break;case 210:iF(a,b,h,g,6);break;case 211:iF(a,b,h,g,7);break;case 212:iF(a,b,h,g,8);break;case 213:gF(a,b,h,g,"FG"),a.G=new IC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=yE[d]&&hF(a,b,h,g,wE[d],yE[d])} +function jF(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,U(d,uE),tC(d,0,0,c,b),a.pb?(U(d,(EB(),JB)),aF(d,-1,0,c,b-1)):(U(d,vE),V(d,0,0,c-1-2,0),U(d,UB(uE)),V(d,0,b-1,c-1,b-1),V(d,c-1,0,c-1,b-1)),kF(d,a.Y),U(d,(EB(),LB)),-1!=a.K.toLowerCase().indexOf(oe)&&U(d,MB),lF(d,a.K,10,15),mF(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function nF(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;U(d,uE);tC(d,0,0,c,b);a.pb?(U(d,(EB(),JB)),V(d,0,b-1,c,b-1),e=oF*(a.Z+a.T)+2,V(d,0,e,c,e),V(d,0,e,0,b),V(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,vE),V(d,0,0,0,b-1),V(d,0,oF*a.Z,b-1,oF*a.Z),U(d,UB(uE)),V(d,c-1,0,c-1,b-1-a.Z),V(d,0,b-1,c-1,b-1));for(b=3;b<=oF+2;++b)$E(a,d,1,b);mF(a.Vb,a.R,0,2*a.Z+a.T)}} +function pF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;U(e,a.u);tC(e,0,0,c,b);d=a.eb?(PC(),SC):(PC(),UC);if((PC(),QC)==(PC(),QC))d==SC?e.b=l:e.b=Dg;d=new cB(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,S=void 0,tb=o=v=r=j=void 0,Y=o=j=void 0,M=h=r=h=void 0,fa=D=S=void 0,J=h=q=r=r=E=t=M=j=Y=Y=v=M=J=q=Y=M=t=fa=q=J=n=S=o=v=v=E=J=void 0, +D=S=1,n=2,fa=3;f.x&&(VE(f),SE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=P(O(qF(13*f.o.C*j)));rF(f.o,j);f.o.B&&(U(g,(EB(),LB)),aF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=P(O(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(sE(),zE)[f.e[j]]),h=g,r=bu(f.K[j]-o/2),Y=bu(f.N[j]-o/2),M=t=o,bF(h,!0),cF(h,dF(h,r,Y,t,M)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(U(g,(sE(),zE)[f.e[h]]),J=f.K[o]-f.K[h],S=f.N[o]-f.N[h],D=Math.sqrt(J* +J+S*S),1>D&&(D=1),S/=D,D=J/D,q=3*fa*S,J=3*fa*D,Y=y(N,m,-1,4,1),r=y(N,m,-1,4,1),Y[0]=bu(f.K[h]+q),r[0]=bu(f.N[h]-J),Y[1]=bu(f.K[o]+q),r[1]=bu(f.N[o]-J),Y[2]=bu(f.K[o]-q),r[2]=bu(f.N[o]+J),Y[3]=bu(f.K[h]-q),r[3]=bu(f.N[h]+J),o=g,h=Y,bF(o,!0),cF(o,sF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){U(g,(EB(),LB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(sE(),zE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;M=f.K[h];t=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-M,S=r-t,D=Math.sqrt(J*J+S*S), +1>D&&(D=1),S/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,PB);q=n*S;J=n*D;V(g,P(O(Math.round(M+q))),P(O(Math.round(t-J))),P(O(Math.round(Y+q))),P(O(Math.round(r-J))));V(g,P(O(Math.round(M-q))),P(O(Math.round(t+J))),P(O(Math.round(Y-q))),P(O(Math.round(r+J))));U(g,LB);break;case 3:o=P(O(Math.round(M)));h=P(O(Math.round(t)));Y=P(O(Math.round(Y)));r=P(O(Math.round(r)));V(g,o,h,Y,r);M=P(O(Math.round(fa*S)));t=P(O(Math.round(fa*D)));V(g,o+M,h-t,Y+M,r-t);V(g,o-M,h+t,Y-M,r+t);break;case 9:case 0:for(h= +0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,V(g,P(O(Math.round(v))),P(O(Math.round(E))),P(O(Math.round(v))),P(O(Math.round(E))));kF(g,f.o.n);o=tF(f.o.o);J=f.f[j];h=wb;null!=J&&(h=J);J=XC(f.o.o,h);M=P(O(Math.round((M+Y)/2-J/2)));q=P(O(Math.round((t+r)/2+~~(o/2)-1)));U(g,PB);lF(g,h,M,q);U(g,LB);break;default:if(1==f.C[j]||3==f.C[j])q=fa*S,J=fa*D,E=y(N,m,-1,3,1),v=y(N,m,-1,3,1),E[0]=P(O(Math.round(Y+q))),v[0]=P(O(Math.round(r-J))),E[1]=P(O(Math.round(M))),v[1]=P(O(Math.round(t))),E[2]=P(O(Math.round(Y- +q))),v[2]=P(O(Math.round(r+J))),o=g,h=E,r=v,bF(o,!0),cF(o,sF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*S;J=fa*D;for(h=0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,o=h/10,V(g,P(O(Math.round(v+q*o))),P(O(Math.round(E-J*o))),P(O(Math.round(v-q*o))),P(O(Math.round(E+J*o))))}else V(g,P(O(Math.round(M))),P(O(Math.round(t))),P(O(Math.round(Y))),P(O(Math.round(r))))}}D=y(TE,s,-1,f.u+1,1);S=y(N,m,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++S[h],++S[o],D[h]=D[h]/S[h]+r/S[h],D[o]= +D[o]/S[o]+n/S[o];kF(g,f.o.n);o=tF(f.o.o);J=y(eu,s,1,f.u+1,0);Y=y(N,m,-1,f.u+1,1);r=y(N,m,-1,f.u+1,1);n=y(uF,s,56,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(qF(2*f.o.C))));for(j=1;j<=f.u;++j)h=vF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=XC(f.o.o,h),n[j]=wF(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<S[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<S[j]&&(E=!1),1==S[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Zb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<bk(f.B[j])&&(v+=bk(f.B[j])),0<f.B[j]?v+=xa:v+=Ca),M||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=XC(f.o.o,q),v=XC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=wF(f,t,j,q,v,o,M),M=v.d+t+1,q=v.e+o+t,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(sE(),zE)[f.e[j]]),tC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(sE(),zE)[f.e[j]]):U(g,(EB(),LB)):U(g,(sE(),wE)[f.c[j]]),lF(g,h,M,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],M=P(O(qF(f.K[j]-q/2))),q=P(O(qF(f.N[j]+~~(o/2)-1))), +U(g,(EB(),PB)),lF(g,ba+f.r[h][1],M+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(EB(),MB):(EB(),SB)),0<f.E&&106!=f.o.d&&(v=n[f.E],aF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],S=f.N[o]-f.N[h],D=Math.sqrt(J*J+S*S),1>D&&(D=1),S/=D,D=J/D,q=(fa+1)*S,J=(fa+1)*D,E=y(N,m,-1,5,1),v=y(N,m,-1,5,1),E[0]=P(O(qF(f.K[h]+q))),E[1]=P(O(qF(f.K[o]+q))),v[0]=P(O(qF(f.N[h]-J))),v[1]=P(O(qF(f.N[o]-J))),E[3]=P(O(qF(f.K[h]-q))),E[2]=P(O(qF(f.K[o]-q))),v[3]=P(O(qF(f.N[h]+J))),v[2]=P(O(qF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,S=v,fa.o&&(bF(fa,!1),cF(fa,sF(fa,j,S,5,!0)))),106==f.o.d&&xF(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(EB(),MB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],aF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(EB(),JB)),V(e,c-1,0,c-1,b-1)):(U(e,UB(uE)),V(e,c-1,0,c-1,b-1),U(e,uE),V(e,c-2,0,c-2,b-1),U(e,vE),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(EB(),PB)),V(e,d,~~(b/2),d+48,~~(b/2)),V(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),V(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new gC(bc,0,13),a.X=new WC(a.U),null!=a.cb&&(d=XC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(EB(),LB)),kF(e,a.U),lF(e,a.cb,c,b)));mF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function iF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,m,-1,9,1);n=y(N,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=bu(c+a*Math.sin(j)),n[f]=bu(d+a*Math.cos(j));f=e+1;b.o&&(bF(b,!1),cF(b,sF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=bu(c+(a-3)*Math.sin(j)),n[f]=bu(d+(a-3)*Math.cos(j));V(b,h[0],n[0],h[1],n[1]);V(b,h[2],n[2],h[3],n[3]);V(b,h[4],n[4],h[5],n[5])}} +function yF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,uE);tC(d,0,0,b,c);a.pb?(U(d,(EB(),JB)),c=14*(a.Z+a.T),aF(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,UB(uE)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,vE),V(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)$E(a,d,b,1),$E(a,d,b,2);a.d=c;mF(a.Vb,a.Rb,0,0)}} +function fF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);V(a,j,q,f,h);V(a,g,q,f,h);j=~~(n/3);V(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);eF(a,b,c+o-j,f,d-4-j-1,e,h)} +function zF(a,b,c){var d,e,f,g,j,h;AF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=BF(b);b=new dE(b,j,!0);e=l;for(d=1;5>=d;++d)e=CF(b,j);d=DF(JD(mo(e.substr(0,3)),10)).b;g=DF(JD(mo(e.substr(3,3)),10)).b;CF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=CF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new EF(a,f)}SE(a,1,d,1);SE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new EF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",mE(a),!1;null!=a.j&&a.$&&FF(a.$,a.j,!0);null!=a.k&& +a.$&&FF(a.$,a.k,!1);j=GF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new HF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];SE(a,1,j,0)}c&&mE(a);return!0}function is(a,b){a.lb=!0;a.K=b}function rF(a,b){100>b&&(!BE[b]&&(BE[b]=new gC(bc,0,b)),!DE[b]&&Zt(DE,b,new WC(BE[b])),a.n=BE[b],a.o=DE[b])} +function ms(a,b){var c,d;if(0==b)return!1;PE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:XE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;IF(a,JF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Bw("Cannot redo. Index is out of range.");if(!d.b.d)throw new Bw(ec); +d.b=d.b.d;IF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=sv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(is(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=KF(d),LF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=sv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(is(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=KF(d),LF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 101:a.Mb&&MF(a.Mb);a.Mb=new NF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new OF(a):a.Eb.hc.d._?PF(a.Eb.hc.d):QF(a.Eb);break;case 114:a.c&& +MF(a.c);a.c=new NF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,RF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=SF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(TE,s,-1,4,1);UE(a.$,d);a.nb=!0;a.$=new HE(a.$);d=bu(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;TF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,UF(a.$,a.$.E),a.$.E=0,QE(a)):0<a.$.F&&(a.nb=!0,VF(a.$,a.$.F),a.$.F=0,QE(a));WF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new MC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new FC(c),LC(j,g),g.d=c,YA(g.e,a);Uz(a,j);a.F=j}XF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(MF(a.p),a.p=null);0==a.$.E&&(a.p=new NF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,QE(a)),18==a.e&&(d=to((js(),ks).hc.b.hb,fh),YF(a.$,a.$.E,d),QE(a)),WF(a.$))}mE(a);return!0} +function Fr(a){var b,c,d;d=LE(a);c=l;if(a.Gb){var e,f,g;g=Tt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)SF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(ZF(g[1][0],3)+ZF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+$F(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+$F(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new aG(a,a.gb,a.vb)),c=$F(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function bG(a,b,c,d){var e;e=c;var f=d,g,j;(g=cG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=ZE(a,!0)),a.x):(!a.w&&(a.w=ZE(a,!1)),a.w),XF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=dG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=oF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",mE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",mE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=ms(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)UF(a.$,a.$.E),a.$.E=0,QE(a);else{if(106==a.d)return!0;if(108==a.d)eG(a.$,a.$.E,0),QE(a);else if(157==a.d)eG(a.$,a.$.E,1),QE(a);else if(158==a.d)eG(a.$,a.$.E,-1),QE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):QE(a);else if(206<=a.d&&229>=a.d)a.P=2,fG(a.$),QE(a);else if(230==a.d)a.P=3,QE(a);else if(233<=a.d&&262>a.d)gG(a.$,!1),QE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;YF(a.$,a.$.E,to(a.Eb.f.hc.b.hb,fh));a.$.n=!0;QE(a)}else if(105==a.d)hG(a.$),QE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=to((js(),ks).hc.b.hb,fh),1>d.length&&(d=Sc),YF(a.$,a.$.E, +d)),QE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,fG(a.$),QE(a);else if(0<a.$.F)if(104==a.d)VF(a.$,a.$.F),a.$.F=0,QE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])is(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;UF(d,c);d.b[c]=0}a.$.F=0;QE(a)}else if(201==a.d)iG(a.$,a.$.F),QE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),QE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,QE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,QE(a);else if(206<=a.d&&229>=a.d)a.P=2,fG(a.$),QE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=to(a.Eb.f.hc.b.hb,fh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;QE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new YE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(jG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,X(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,fG(a.$)):300<a.d?(jG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=to((js(),ks).hc.b.hb,fh),1>d.length&&(d=Sc),YF(a.$,1,d))):230==a.d?kG(a,null,!0):233<=a.d&&262>a.d?(jG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,gG(a.$,!0)):vD();QE(a)}else e=!1;e&&(WF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,mE(a))}return e} +function lG(a,b,c,d){var e,f;if(a.A||!a.ib||cG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=mG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)UF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],X(b,0),VF(b,e),0<mG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){is(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;X(b,P(O(Math.round(h))));b.j[b.w]=b.u;0<mG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;is(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(dG(b)||cG(b))OE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(TE,s,-1,4,1);UE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;PE(a);a.nb=!0;mE(a);a.Tb=c;a.Ub=d;return!0} +function nG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||cG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((sE(),AE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;oG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(oG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;PE(a);a.nb=!0;mE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function pG(a){if(a.A)return!0;a.jb&&(a.jb=!1,QE(a));a.lb=!1;a.Q=ph;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=mG(b,b.u),6>b.A[c]&&(qG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),UF(b,b.u));b.D=!1;QE(a)}else a:{var b=a.$,e,f;c=mG(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):is(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],is(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=P(O(qF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=P(O(qF((b.N[b.G]+b.N[c])/2))))}}WE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,JF(b),b.b.d=c),QE(a),a.s=!1)}else 5==a.P&&(WE(a.$),QE(a));0<a.P&&(a.E=!1,PE(a),a.nb=!0,WF(a.$),rG(a.$),mE(a),a.P=0,a.i=!1);if(AE&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,PE(a),a.nb=!0,mE(a);return!0}function PE(a){a.mb=!1;a.ob=!1;a.nb=!1} +function oG(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,fE(a.sb,L(sG,s,83,[new T(a.f),new T(b)]))} +function tG(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Nf)?a.Gb=!1:-1<b.indexOf(lg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(If)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Rf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,SE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)uG(a.gb[d]),VE(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(ag)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(rd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++oF;c&&mE(a)} +function mE(a){var 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+HI(r[2],d[2],r[3],d[3]),d=HI(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function X(a,b){var c,d,e,f,g,j,h,n;jG(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=II(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(TE,s,-1,2,1);JI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==mG(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;is(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];qG(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&iG(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=P(O(qF((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=P(O(qF((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function gG(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.E=a.u-2,X(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&eG(a,a.E,1),X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,eG(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)X(a,0),a.E= +a.u,X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=4,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),c=3;else if(238==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)X(a,0),a.E=a.u,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.E=a.u,a.t[a.v]=3,X(a,0),a.q=!1,c=3;else if(242==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)X(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)X(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)X(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)X(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)X(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)X(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)X(a,0),a.E=a.u,X(a,0),c=2;else if(247==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=3;else if(248==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;X(a,0);e=a.K[a.u];g=a.N[a.u];UF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)jG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)qG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];TF(a);a.E=c+d;X(a,0);o=a.K[a.u];q=a.N[a.u];UF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];qG(a);a.I[a.v]=n;a.J[a.v]=c+d;TF(a);b&&(UF(a,n),VE(a))}c=4}KI(a,c);a.E=a.G;b&& +(a.E=0)} +function JI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function fG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])LI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,LI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){is(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[II(a,a.E,a.H[a.E][d])],2<d||1!=b){is(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(TE,s,-1,2,1);JI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)jG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)jG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)jG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)qG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[II(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[II(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(N,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=P(O(qF((a.K[b]+a.K[e])/2))),a.O[c]=P(O(qF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;qG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=P(O(qF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=P(O(qF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(qG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=P(O(qF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(qF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(qG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=P(O(qF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(qF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(UF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&KI(a,j);-1<n&&(a.E=n)} +function LI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)jG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function KI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=mG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function II(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function MI(a,b,c){var d,e,f,g;e=ph;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ku(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ku(c[d])&&!yu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Eu(c[d],e)&&(b[d]=g,c[d]=ph,++f);if(f==a.u)break}return g==a.u} +function VE(a){var b,c,d;b=y(TE,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{UE(a,b);c=~~(c/2)-P(O(Math.round(b[0])));d=~~(d/2)-P(O(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;WE(a)}} +function UE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function eG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=NI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&is(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?is(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?is(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?is(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:is(a.o,"Charge change not possible on the halogen !");break;case 18:is(a.o, +"Use X button to change charge on the X atom !")}} +function GF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(N,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&UF(a,c);VE(a);is(a.o,"Smaller part(s) removed !");return 1} +function mG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function rG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];WF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),WF(a));4==a.t[d]&&(a.t[d]=1)}} +function HI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function TF(a){var b;OI(a);b=a.t.length;a.L=y(N,m,-1,b,1);a.O=y(N,m,-1,b,1);WE(a);WF(a)} +function jG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,m,-1,c,1),bI(a.c,b,a.c.length),a.c=b,b=y(N,m,-1,c,1),bI(a.B,b,a.B.length),a.B=b,b=y(N,m,-1,c,1),bI(a.y,b,a.y.length),a.y=b,b=y(N,m,-1,c,1),bI(a.e,b,a.e.length),a.e=b,b=y(eu,s,1,c,0),bI(a.d,b,a.d.length),a.d=b,b=y(eu,s,1,c,0),bI(a.p,b,a.p.length),a.p=b,b=y(TE,s,-1,c,1),bI(a.K,b,a.K.length),a.K=b,b=y(TE,s,-1,c,1),bI(a.N,b,a.N.length),a.N=b,b=Tt([c,7]),bI(a.H,b,a.H.length),a.H=b,c=y(N,m,-1,c,1),bI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function wF(a,b,c,d,e,f,g){var j;j=P(O(qF(a.K[c]-d/2)));g||(j-=e-d);a=P(O(qF(a.N[c]-~~(f/2))));return new DA(j-1-b,a-b,e+1+2*b,f+2*b)} +function qG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,m,-1,b,1),bI(a.I,c,a.I.length),a.I=c,c=y(N,m,-1,b,1),bI(a.J,c,a.J.length),a.J=c,c=y(N,m,-1,b,1),bI(a.t,c,a.t.length),a.t=c,c=y(N,m,-1,b,1),bI(a.C,c,a.C.length),a.C=c,c=y(N,m,-1,b,1),bI(a.L,c,a.L.length),a.L=c,c=y(N,m,-1,b,1),bI(a.O,c,a.O.length),a.O=c,b=y(eu,s,1,b,0),bI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function $F(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(sE(),aa);j+="JME 2013-10-12 "+new pI+"\n \n";j+=ZF(a.u,3)+ZF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=wG(0.055999999999999994*(a.K[e]-c),10,4)+wG(0.055999999999999994*(g-a.N[e]),10,4)+wG(0,10,4);h=vF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+ZF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=ZF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:PI(a,e)&&(g=2),c=ZF(a.I[e],3)+ZF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=ZF(a.J[e],3)+ZF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=ZF(a.J[e],3)+ZF(a.I[e],3)),j+=c+ZF(g,3)+ZF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+ZF(e,4)+ZF(a.B[e],4)+aa);return j+"M END\n"} +function yG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,S,tb,Y,M,fa,Dc,eg,yb,Md,Nd,Od,Ya,Ec;r=y(N,m,-1,a.u+10,1);q=y(N,m,-1,a.u+10,1);n=y(N,m,-1,a.u+1,1);o=y(N,m,-1,7,1);yb=y(N,m,-1,a.u+1,1);v=y(QI,s,-1,a.u+1,2);D=y(QI,s,-1,a.v+1,2);fa=0;if(0==a.u)return l;GF(a,!0);eg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){eg=!1;break}if(a.o.t&&eg){RI(a);rG(a);SI(a,D);TI(a,v,D);var Hb,sd,ff,$b,xe,td,ud,jb,KJ,Td,w,ya,Pm,Qm,ct,mf,Pa,Rm,Sm,Hc,Tm;Hb=y(N,m,-1,a.u+1,1);sd=y(N,m,-1,a.u+1,1);jb=y(UI,s,-1,a.u+1,3);var dt=a.u,Um, +sh,et,qg,Ej,Fe,nf;Ej=y(UI,s,-1,dt+2,3);Fe=y(N,m,-1,100,1);nf=5;qg=0;Fe[0]=3;Ej[1]=rh;Ej[2]=yh;et=2;if(!(3>dt))for(;nf<Fe[qg]*Fe[qg];){sh=0;for(Um=!0;Um&&sh<=qg&&nf>=Fe[sh]*Fe[sh];)0==nf%Fe[sh]?Um=!1:++sh;if(Um){Ej[++et]=Hu(nf);if(et>=dt)break;qg<Fe.length-1&&(++qg,Fe[qg]=nf)}nf+=2}for(w=1;w<=a.u;++w){for(ya=Sm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Sm*=a.i[ya]);Rm=a.c[w];18==Rm&&(Tm=a.p[w],td=Tm.charCodeAt(0)-65+1,ud=0,1<Tm.length&&(ud=Tm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Rm=28*td+ud); +mf=0;-2>a.B[w]?mf=1:-2==a.B[w]?mf=2:-1==a.B[w]?mf=3:1==a.B[w]?mf=4:2==a.B[w]?mf=5:2<a.B[w]&&(mf=6);Hc=1;jb[w]=Hu(Sm);Hc*=126;jb[w]=Cu(jb[w],Hu(a.y[w]*Hc));Hc*=7;jb[w]=Cu(jb[w],Hu(mf*Hc));Hc*=7;jb[w]=Cu(jb[w],Hu(Rm*Hc));Hc*=783;jb[w]=Cu(jb[w],Hu(a.A[w]*Hc))}for(xe=0;!MI(a,Hb,jb);){ct=!1;for(w=1;w<=a.u;++w)Hb[w]!=sd[w]&&(sd[w]=Hb[w],ct=!0);if(ct){for(w=1;w<=a.u;++w){jb[w]=qh;for(ya=1;ya<=a.A[w];++ya)jb[w]=Lu(jb[w],Ej[Hb[a.H[w][ya]]])}xe=0}else if(0<xe){for(w=1;w<=a.u;++w)jb[w]=qh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Hb[w]==Hb[ya]){jb[w]=rh;break a}}else{for(w=1;w<=a.u;++w){jb[w]=qh;for(ya=1;ya<=a.A[w];++ya)ff=a.H[w][ya],jb[w]=Lu(jb[w],Hu(a.c[ff]*a.i[II(a,w,ff)]))}xe=1}MI(a,Hb,jb);for(w=1;w<=a.u;++w)jb[w]=Hu(sd[w]*a.u+Hb[w])}for(w=1;w<=a.u;++w)sd[w]=Hb[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(sd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];sd[w]=sd[Pa];sd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Hb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Hb[a.I[w]],a.J[w]=Hb[a.J[w]],a.I[w]>a.J[w]&&(Td=a.I[w],a.I[w]=a.J[w],a.J[w]=Td,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Qm=Pm= +a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Pm?(Pm=a.I[ya],Qm=a.J[ya],$b=ya):a.I[ya]==Pm&&a.J[ya]<Qm&&(Qm=a.J[ya],$b=ya);Td=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Td;Td=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Td;Td=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Td;Td=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Td;KJ=a.f[w];a.f[w]=a.f[$b];a.f[$b]=KJ}TF(a);WF(a);SI(a,D);TI(a,v,D)}else{SI(a,D);a.i=y(N,m,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,m,-1,a.u+1,1);Ec=1;a.b[1]=1;for(Y=0;;){M=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=yb[c]){Dc=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Dc=!1;break}Dc&&(++fa,r[fa]=c,q[fa]=g)}}else o[++M]=g;if(0==M){if(Ec==a.u)break;c=n[Y--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Ec;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=II(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=II(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Ec}}yb=y(N,m,-1,a.u+1,1);b=y(N,m,-1,a.u+1,1);S=y(QI,s,-1,a.u+1,2);Md=y(QI,s,-1,a.u+1,2);f=Ec=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(yb[c]=f);b[++Ec]=c;for(a.b[c]=0;;){M=e=0;tb=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Y)break a;Md[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,S[e]=!0)}Nd=y(N,m,-1,a.v+1,1);Od=y(N,m,-1,a.u+1,1);if(a.o.Pb){var MJ=yb,QN=fa,ft,NJ,th,Ge,gt,ht,Na,Fj,it;th=y(N,m,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)th[b[Na]]=Na;gt=y(QI,s,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)ft=b[Na],NJ=MJ[ft],Ge=II(a,ft,NJ),0!=Ge&&(VI(a,Ge,th,Nd,D),gt[Ge]=!0);for(Na=1;Na<=a.v;++Na)gt[Na]||VI(a,Na,th,Nd,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){ht=it=0;for(Fj=1;Fj<=a.A[Na];++Fj){Ge=II(a,Na,a.H[Na][Fj]);if(5==a.i[Ge])continue a;1==a.t[Ge]&&0!=WI(a,Ge,Na)&&++it;2==a.t[Ge]&&(ht=a.H[Na][Fj])}if(0!=it)if(0<ht){var ka=a,PJ=Na,of=th,Wc=Od,lc=void 0,Gj=void 0,Ic=void 0,He=void 0,Jc=void 0,Vm=void 0,Wm=void 0,Xm=void 0,Ud=void 0,Xc=void 0,Yc=void 0, +jt=void 0,Hj=void 0,Vd=void 0,Ij=void 0,Ie=void 0,Jj=void 0,kt=void 0,Kj=void 0,Je=void 0,QJ=void 0,pf=void 0,RJ=void 0,lt=void 0,Lj=void 0,qf=void 0,Yc=1,Gj=PJ,lc=y(N,m,-1,ka.u+1,1);for(lc[1]=PJ;;){jt=!1;for(Xc=1;Xc<=ka.A[Gj];++Xc)if(Ic=ka.H[Gj][Xc],!(Ic==lc[1]||Ic==lc[Yc-1]))if(He=II(ka,Gj,Ic),2==ka.t[He]&&5!=ka.i[He]){Gj=lc[++Yc]=Ic;jt=!0;break}if(!jt)break}if(!(0==Yc%2||2>ka.A[lc[Yc]]||3<ka.A[lc[Yc]])){qf=lc[1];Jc=lc[~~((Yc+1)/2)];Ud=lc[Yc];pf=Je=Ie=Vd=0;lt=kt=!1;for(Xc=1;Xc<=ka.A[qf];++Xc)Ic= +ka.H[qf][Xc],He=II(ka,qf,Ic),1!=ka.t[He]||5==ka.i[He]||(0==Vd?Vd=Ic:Ie=Ic);0<of[Ie]&&of[Vd]>of[Ie]&&(Vm=Vd,Vd=Ie,Ie=Vm);Hj=Vd;0==Vd&&(Hj=Ie,kt=!0);for(Xc=1;Xc<=ka.A[Ud];++Xc)Ic=ka.H[Ud][Xc],He=II(ka,Ud,Ic),1!=ka.t[He]||5==ka.i[He]||(0==Je?Je=Ic:pf=Ic);0<of[pf]&&of[Je]>of[pf]&&(Vm=Je,Je=pf,pf=Vm);Kj=Je;0==Je&&(Kj=pf,lt=!0);Ij=WI(ka,II(ka,qf,Vd),qf);Jj=WI(ka,II(ka,qf,Ie),qf);QJ=WI(ka,II(ka,Ud,Je),Ud);RJ=WI(ka,II(ka,Ud,pf),Ud);1<(0>Ij+Jj?-(Ij+Jj):Ij+Jj)||0!=QJ||0!=RJ?is(ka.o,"Bad stereoinfo on allene !"): +(Wm=ka.K[lc[Yc-1]]-ka.K[Ud],Xm=ka.N[lc[Yc-1]]-ka.N[Ud],Lj=Math.sqrt(Wm*Wm+Xm*Xm),0.001>Lj&&(Lj=0.001),0<(ka.N[Kj]-ka.N[lc[Yc-1]])*(Wm/Lj)-(ka.K[Kj]-ka.K[lc[Yc-1]])*(Xm/Lj)?Wc[Jc]=1:Wc[Jc]=-1,kt&&(Wc[Jc]*=-1),lt&&(Wc[Jc]*=-1),Hj==Vd&&0>Ij&&(Wc[Jc]*=-1),Hj==Ie&&0>Jj&&(Wc[Jc]*=-1),of[Hj]>of[Kj]&&(Wc[Jc]*=-1))}}else b:{var vb=a,ab=Na,mt=MJ,SJ=th,TJ=r,UJ=q,RN=QN,Ym=Od,Zm=void 0,Zc=void 0,nt=void 0,uh=void 0,Ba=void 0,vh=void 0,wd=void 0,Mj=void 0,Wd=void 0,Pb=void 0,ja=void 0,ha=void 0,Ke=void 0,$m=void 0, +$c=void 0,K=void 0,an=void 0,ha=y(N,m,-1,4,1),$m=y(N,m,-1,4,1),Nj=void 0,ad=void 0,bn=void 0,cn=void 0,ot=void 0,Oj=void 0,Oj=-1;0<mt[ab]&&(ha[++Oj]=mt[ab]);for(ad=1;ad<=RN;++ad)TJ[ad]==ab&&(ha[++Oj]=UJ[ad]),UJ[ad]==ab&&(ha[++Oj]=TJ[ad]);for(ad=Oj+1;ad<vb.A[ab];++ad){ot=vb.u+1;bn=1;c:for(;bn<=vb.A[ab];++bn){Nj=vb.H[ab][bn];for(cn=0;cn<ad;++cn)if(Nj==ha[cn])continue c;SJ[Nj]<ot&&(ot=SJ[Nj],ha[ad]=Nj)}}0==mt[ab]&&0<vb.y[ab]?(ha[3]=ha[2],ha[2]=ha[1],ha[1]=ha[0],ha[0]=-1):0<vb.y[ab]&&(ha[3]=ha[2],ha[2]= +ha[1],ha[1]=-1);for(Ba=Mj=vh=uh=an=wd=Pb=0;4>Ba;++Ba)0>=ha[Ba]||(Zm=II(vb,ab,ha[Ba]),$m[Ba]=WI(vb,Zm,ab),0<$m[Ba]?(++Pb,an=ha[Ba],vh=ha[Ba]):0>$m[Ba]?(++wd,uh=ha[Ba],vh=ha[Ba]):Mj=ha[Ba]);Wd=Pb+wd;K=y(N,m,-1,4,1);$c=0;if(3==vb.A[ab]){if(1==Pb&&1==wd||3==Wd&&0<Pb&&0<wd){is(vb.o,"Error in C3H stereospecification !");break b}Ke=ha[0];1==Wd?Ke=vh:2==Wd&&(Ke=Mj);ja=GI(vb,ab,Ke,ha);K[0]=vh;K[1]=-1;K[2]=ja[2];K[3]=ja[1];0<Pb?$c=1:$c=-1}else if(4==vb.A[ab])if(1==Wd)ja=GI(vb,ab,vh,ha),K[0]=ja[0],K[1]=ja[3], +K[2]=ja[2],K[3]=ja[1],0<Pb?$c=1:$c=-1;else{Ke=ha[0];1<Mj&&(Ke=Mj);1==Pb?Ke=an:1==wd&&(Ke=uh);ja=GI(vb,ab,Ke,ha);Zc=y(N,m,-1,4,1);for(Ba=0;4>Ba;++Ba)Zm=II(vb,ab,ja[Ba]),Zc[Ba]=WI(vb,Zm,ab);if(4==Wd){if(0==Pb||0==wd){is(vb.o,"Error in C4 stereospecification !");break b}if(1==Pb||1==wd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],$c=Zc[0];else{for(Ba=0;4>Ba;++Ba)-1==Zc[Ba]&&(Zc[Ba]=0);Wd=2}}else if(3==Wd)if(3==Pb||3==wd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],0<Pb?$c=-1:$c=1;else{1==Pb?Pb=nt=1:wd= +nt=-1;for(Ba=0;4>Ba;++Ba)Zc[Ba]==nt&&(Zc[Ba]=0);Wd=2}if(2==Wd)if(1==Pb&&1==wd)ja[1]==uh?(ja[1]=ja[2],ja[2]=ja[3]):ja[2]==uh&&(ja[2]=ja[3]),K[0]=an,K[1]=uh,K[2]=ja[2],K[3]=ja[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){is(vb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(K[0]=ja[0],K[1]=ja[2],K[2]=ja[1],K[3]=ja[3]):(K[0]=ja[1],K[1]=ja[3],K[2]=ja[2],K[3]=ja[0]);1<Pb?$c=1:$c=-1}}var qb=void 0;ha[0]==K[1]?(qb=K[0],K[0]=K[1],K[1]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[0]==K[2]?(qb=K[2],K[2]=K[0], +K[0]=qb,qb=K[1],K[1]=K[3],K[3]=qb):ha[0]==K[3]&&(qb=K[3],K[3]=K[0],K[0]=qb,qb=K[1],K[1]=K[2],K[2]=qb);ha[1]==K[2]?(qb=K[1],K[1]=K[2],K[2]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[1]==K[3]&&(qb=K[1],K[1]=K[3],K[3]=qb,qb=K[2],K[2]=K[3],K[3]=qb);K[2]==ha[2]?Ym[ab]=1:K[2]==ha[3]?Ym[ab]=-1:is(vb.o,"Error in stereoprocessing ! - t30");Ym[ab]*=$c}}}Ya=new aI;j=y(N,m,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t];S[c]&&(Ya.b.b+=ua);0<yb[t]&&XI(a,c,yb[c],Ya,Nd);var wh=v[c],Jb=void 0,Pj=void 0, +xh=void 0,W=void 0,W=Sc,Jb=!1;0!=a.B[c]&&(Jb=!0);0!=Od[c]&&(Jb=!0);xh=-1;for(Pj=1;Pj<=a.z;++Pj)if(a.r[Pj][0]==c){xh=a.r[Pj][1];break}-1<xh&&(Jb=!0);a.o.Ob&&0<a.e[c]&&(Jb=!0,xh=1);switch(a.c[c]){case 2:W=Eb;break;case 3:wh?W="c":W=Ib;break;case 4:wh?(W=Jf,0<a.y[c]&&(Jb=!0)):W=kc;break;case 5:wh?W="o":W=sc;break;case 7:wh?(W="p",0<a.y[c]&&(Jb=!0)):W=uc;break;case 8:wh?W=wg:W=Kc;break;case 13:wh?W=zg:W=Mc;Jb=!0;break;case 6:W=Nc;Jb=!0;break;case 9:W=Vb;break;case 10:W=Nb;break;case 11:W=Gb;break;case 12:W= +cc;break;case 1:W=Zb;Jb=!0;break;case 19:W=vc;Jb=!0;break;case 20:W=wc;Jb=!0;break;case 21:W=xc;Jb=!0;break;case 22:W=yc;Jb=!0;break;case 18:Jb=!0,W=a.p[c],(H(W,wa)||H(W,ed)||H(W,zb))&&(Jb=!1)}Jb&&(W=Tc+W,1==Od[c]?W+=xb:-1==Od[c]&&(W+="@@"),1==a.y[c]?W+=Zb:1<a.y[c]&&(W+=Zb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<bk(a.B[c])&&(W+=bk(a.B[c]))),-1<xh&&(W+=nb+xh),W+=bd);Dn(Ya.b,W);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&XI(a,r[E],q[E],Ya,Nd),9<E&&(Ya.b.b+="%"),Cn(Ya,l+ +(new T(E)).b);Md[c]&&(Ya.b.b+=va)}return Ya.b.b}function xG(a){a=new HE(a);TF(a);return a} +function UF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)XE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function VF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&UF(a,c);0==a.A[d]&&UF(a,d)} +function RI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=II(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&UF(a,c)}}}function OI(a){var b;b=a.c.length;a.H=Tt([b,7]);a.A=y(N,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function TI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,m,-1,a.v+1,1);r=y(QI,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[II(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(zb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(QI,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(QI,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:PI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(QI,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function WE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=P(O(qF((a.K[b]+a.K[c])/2))),a.O[d]=P(O(qF((a.N[b]+a.N[c])/2)))}function SI(a,b){var c;for(c=1;c<=a.v;++c)xF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function vF(a,b){var c;c=(sE(),yE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function PI(a,b){return 2==a.t[b]?!0:!1}function xF(a,b,c){var d,e,f,g;g=1;a.b=y(N,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function hG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Tt([b+5,2]),bI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function RF(a){var b;a.z=0;a.s=0;yG(a);for(b=1;b<=a.u;++b)a.E=b,hG(a);a.E=0} +function SF(a){var b,c;b=y(TE,s,-1,4,1);UE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function OE(a,b){var c,d,e,f,g,j,h,n;c=y(TE,s,-1,4,1);UE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;UE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function uG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function YF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&VH(c,bd))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Zb);g=ak(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=vw(c,d+1);try{a.o.z=JD(j,10)}catch(h){if(h=Wi(h),A(h,80))a.o.z=0;else throw h;}a.E=b;hG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Ib)?3:H(d,Eb)?2:H(d,kc)?4:H(d,sc)?5:H(d,uc)?7:H(d,Kc)?8:H(d,Vb)?9:H(d,Nb)?10:H(d,Gb)?11:H(d,cc)?12:H(d,Zb)?1:H(d,Mc)?13:H(d,Nc)?6:H(d,vc)?19:H(d,wc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=GH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=GH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=GH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=GH(c,g++);for(;45==e;)--d,e=GH(c,g++)}a.B[b]=d}}} +function FF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new eE(b);try{for(;b.k=YD(b,b.b),b.k<b.j;)d=DF(JD(aE(b),10)).b,c=e=DF(JD(aE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Wi(f),A(f,80))An(f);else throw f;}}function XI(a,b,c,d,e){b=II(a,b,c);5!=a.i[b]&&PI(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=wb,a=a.f[b],null!=a&&(e=a),Dn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Vc)} +function iG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,is(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:is(a.o,"Stereomarking allowed only on single and double bonds!")} +function VI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=II(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=II(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=II(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=II(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))is(a.o,"Not unique E/Z geometry !");else{j=II(a,b,e);f=II(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=II(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function NI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=II(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(PI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function WI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function WF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=NI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function YE(a){FI(this);this.o=a;this.z=this.v=this.u=0} +function EF(a,b){var c,d,e,f,g,j,h;YE.call(this,a);f=l;j=BF(b);if(null!=j){h=new dE(b,j,!0);for(e=1;4>=e;++e)f=CF(h,j);g=DF(JD(mo(f.substr(0,3)),10)).b;c=DF(JD(mo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)jG(this),f=CF(h,j),this.K[e]=(new SH(PH(mo(f.substr(0,10))))).b,this.N[e]=-(new SH(PH(mo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=mo(f.substr(31,d-31)),YF(this,e,d),62<=f.length&&(f=mo(f.substr(60,3)),0<f.length&&(f=DF(JD(f,10)).b,0<f&&(this.E=e,a.z=f,hG(this),this.E=0)));for(e=1;e<=c;++e)qG(this), +f=CF(h,j),this.I[e]=DF(JD(mo(f.substr(0,3)),10)).b,this.J[e]=DF(JD(mo(f.substr(3,3)),10)).b,g=DF(JD(mo(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=DF(JD(mo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);OI(this);uG(this);VE(this);for(TF(this);(h.k=YD(h,h.b),h.k<h.j)&&!(null==(f=aE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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109:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));Y(b,g+a.Y-c,f+ -~~(a.Y/2),g+a.Y-~~(3*c/2),f+~~(a.Y/2)+~~(c/2));Y(b,g+a.Y-c,f+~~(a.Y/2),g+a.Y-~~(3*c/2),f+~~(a.Y/2)-~~(c/2));break;case 102:X(b,Mz);yA(b,g+3,f+5,a.Y-7,a.Y-11);X(b,Rz);AE(b,g+3,f+5,a.Y-7,a.Y-11);break;case 103:X(b,EC);a.ob&&xA(b,g+1,f+1,a.Y,a.Y,!1);X(b,Rz);GE(a,b,g,f,"NEW");break;case 106:X(b,Sz);Y(b,g+7,f+7,g+a.Y-7,f+a.Y-7);Y(b,g+8,f+7,g+a.Y-6,f+a.Y-7);Y(b,g+7,f+a.Y-7,g+a.Y-7,f+7);Y(b,g+8,f+a.Y-7,g+a.Y-6,f+7);X(b,Rz);Y(b,g+c,f+~~(a.Y/2),g+12,f+~~(a.Y/2));GE(a,b,g+6,f,lc);break;case 104:X(b,Sz);Y(b, -g+7,f+7,g+a.Y-7,f+a.Y-7);Y(b,g+8,f+7,g+a.Y-6,f+a.Y-7);Y(b,g+7,f+a.Y-7,g+a.Y-7,f+7);Y(b,g+8,f+a.Y-7,g+a.Y-6,f+7);X(b,Rz);break;case 105:a.Ib?(X(b,Wz),Y(b,g+11,f+5,g+9,f+9),Y(b,g+9,f+9,g+4,f+9),Y(b,g+4,f+9,g+8,f+12),Y(b,g+8,f+12,g+6,f+18),Y(b,g+6,f+18,g+11,f+15),Y(b,g+12,f+5,g+14,f+9),Y(b,g+14,f+9,g+19,f+9),Y(b,g+19,f+9,g+15,f+12),Y(b,g+15,f+12,g+17,f+18),Y(b,g+17,f+18,g+12,f+15),X(b,Rz)):GE(a,b,g,f,"123");break;case 113:X(b,Xz);c=a.Y-8;e=g+~~((a.Y-c)/2);d=f+~~((a.Y-c)/2);yA(b,e,d,c,c);X(b,Rz);HE(a, -b,g,f,Mz,"i");break;case 201:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)+2);Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)-2);Y(b,g+a.Y-c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)-2);break;case 202:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));break;case 203:Y(b,g+c,f+~~(a.Y/2)-2,g+a.Y-c,f+~~(a.Y/2)-2);Y(b,g+c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)+2);break;case 204:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));Y(b,g+c,f+~~(a.Y/2)-3,g+a.Y-c,f+~~(a.Y/2)-3);Y(b,g+c,f+~~(a.Y/2)+3,g+a.Y-c,f+~~(a.Y/2)+3);break;case 205:Y(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Y(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Y(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:IE(a,b,g,f+2,3);break;case 207:IE(a,b,g,f,4);break;case 208:IE(a,b,g,f,5);break;case 209:IE(a,b,g,f,1);break;case 210:IE(a,b,g,f,6);break;case 211:IE(a,b,g,f,7);break;case 212:IE(a,b,g,f,8);break;case 213:GE(a,b,g,f,"FG"),a.F=new NA(g,f)}else c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? -c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=xC[c]&&HE(a,b,g,f,wC[c],xC[c])}function JE(a){var b,c,d;a.jb&&(null==a.J&&(a.J=j),d=a.I.b,c=a.C.c-a.Y,b=a.Y,X(d,EC),yA(d,0,0,c,b),a.nb?(X(d,(Lz(),Qz)),AE(d,-1,0,c,b-1)):(X(d,fE),Y(d,0,0,c-1-2,0),X(d,Zz(EC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),KE(d,a.X),X(d,(Lz(),Rz)),-1!=a.J.toLowerCase().indexOf(ee)&&X(d,Sz),LE(d,a.J,10,15),ME(a.Ob,a.I,a.Y,a.C.b-a.Y))} -function NE(a){var b,c,d,e;if(a.kb){d=a.Q.b;c=a.Y;b=a.C.b-2*a.Y-a.S;X(d,EC);yA(d,0,0,c,b);a.nb?(X(d,(Lz(),Qz)),Y(d,0,b-1,c,b-1),e=rC*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,fE),Y(d,0,0,0,b-1),Y(d,0,rC*a.Y,b-1,rC*a.Y),X(d,Zz(EC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=rC+2;++b)zE(a,d,1,b);ME(a.Ob,a.Q,0,2*a.Y+a.S)}} -function OE(a){var b,c,d,e;if(a.lb){e=a.cb.b;c=a.C.c-a.Y;b=a.C.b-3*a.Y-a.S;X(e,a.t);yA(e,0,0,c,b);d=a.db?(VA(),YA):(VA(),$A);if((VA(),WA)==(VA(),WA))d==YA?e.b=j:e.b=pg;d=new jz(a.eb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ga);for(d=1;d<=a.tb;++d){var f=a.fb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,G=w=o=m=void 0,A=n=void 0,J=m=q=o=i=void 0,N=m=i=void 0,W=h=o=h=void 0,$=w=A=void 0,M=$=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=W=i=N=N=G=W=n=n=N=W=void 0,w=A=1,l=2, -$=3;f.w&&(wE(f),tE(f.n,1,f.n.tb,0),f.w=!1);1!=f.n.B&&(l*=f.n.B,$*=f.n.B,i=1,0.7>f.n.B&&(i=1.2),i=H(13*f.n.B*i),f.n.k=new lA(Tb,0,i),f.n.n=new bB((tp(),f.n.k)));f.n.A&&(X(g,(Lz(),Rz)),AE(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=K(I(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(dE(),hE)[f.e[i]]),h=g,o=H(f.J[i]-m/2),N=H(f.M[i]-m/2),W=M=m,BE(h,!0),CE(h,DE(h,o,N,M,W)));for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],0!=f.e[h]&&f.e[h]==f.e[m]&&(X(g,(dE(),hE)[f.e[h]]),n=f.J[m]-f.J[h], 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3:m=K(I(Math.round(W)));h=K(I(Math.round(M)));N=K(I(Math.round(N)));o=K(I(Math.round(o)));Y(g,m,h,N,o);W=K(I(Math.round($*A)));M=K(I(Math.round($*w)));Y(g,m+W,h-M,N+W,o-M);Y(g,m-W,h+M,N-W,o+M);break; -case 9:case 0:for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,Y(g,K(I(Math.round(G))),K(I(Math.round(J))),K(I(Math.round(G))),K(I(Math.round(J))));KE(g,f.n.k);m=QE(f.n.n);n=f.f[i];h=rb;null!=n&&(h=n);n=cB(f.n.n,h);W=K(I(Math.round((W+N)/2-n/2)));n=K(I(Math.round((M+o)/2+~~(m/2)-1)));X(g,Vz);LE(g,h,W,n);X(g,Rz);break;default:if(1==f.B[i]||3==f.B[i])q=$*A,n=$*w,J=v(F,k,-1,3,1),G=v(F,k,-1,3,1),J[0]=K(I(Math.round(N+q))),G[0]=K(I(Math.round(o-n))),J[1]=K(I(Math.round(W))),G[1]=K(I(Math.round(M))),J[2]= -K(I(Math.round(N-q))),G[2]=K(I(Math.round(o+n))),m=g,h=J,o=G,BE(m,!0),CE(m,PE(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=$*A;n=$*w;for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,m=h/10,Y(g,K(I(Math.round(G+q*m))),K(I(Math.round(J-n*m))),K(I(Math.round(G-q*m))),K(I(Math.round(J+n*m))))}else Y(g,K(I(Math.round(W))),K(I(Math.round(M))),K(I(Math.round(N))),K(I(Math.round(o))))}}w=v(uE,r,-1,f.t+1,1);A=v(F,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++A[h],++A[m],w[h]=w[h]/A[h]+ -o/A[h],w[m]=w[m]/A[m]+l/A[m];KE(g,f.n.k);m=QE(f.n.n);M=v(js,r,1,f.t+1,0);N=v(F,k,-1,f.t+1,1);o=v(F,k,-1,f.t+1,1);l=v(RE,r,97,f.t+1,0);for(i=1;i<=f.t;++i)h=SE(f,i),(null==h||1>h.length)&&(h=wa),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(M[i]=h,N[i]=o[i]=cB(f.n.n,h),l[i]=TE(f,i,N[i],N[i],m,!1)):(W=w[i]<f.J[i],G=!0,1<A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(W=!0),n=h,J=j,f.n.Fb&&0<f.x[i]&&(J+=Sb,1<f.x[i]&& 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-W+q,n);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Lz(),Sz):(Lz(),Xz)),0<f.D&&106!=f.n.c&&(q=l[f.D],AE(g,q.d,q.e,q.c,q.b)),0<f.E&&(h=f.H[f.E],m=f.I[f.E],n=f.J[m]-f.J[h],A=f.M[m]-f.M[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=($+1)*A,n=($+1)*w,J=v(F,k,-1,5,1),G=v(F,k,-1,5,1),J[0]=K(I(rD(f.J[h]+q))),J[1]=K(I(rD(f.J[m]+q))),G[0]=K(I(rD(f.M[h]-n))),G[1]=K(I(rD(f.M[m]-n))),J[3]=K(I(rD(f.J[h]-q))),J[2]=K(I(rD(f.J[m]-q))),G[3]=K(I(rD(f.M[h]+n))),G[2]=K(I(rD(f.M[m]+n))),J[4]=J[0],G[4]=G[0],106!=f.n.c&&($=g,i= -J,A=G,$.o&&(BE($,!1),CE($,PE($,i,A,5,!0)))),106==f.n.c&&UE(f,f.H[f.E],f.I[f.E]))){$=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++$;if($>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(Lz(),Sz));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],AE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(Lz(),Qz)),Y(e,c-1,0,c-1,b-1)):(X(e,Zz(EC)),Y(e,c-1,0,c-1,b-1),X(e,EC),Y(e,c-2,0,c-2,b-1),X(e,fE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(Lz(),Vz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Y(e,d+48, -~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new lA(Tb,0,13),a.W=new bB(a.T),null!=a.bb&&(d=cB(a.W,a.bb),c=K(I(Math.round((c-d)/2))),b-=13,X(e,(Lz(),Rz)),KE(e,a.T),LE(e,a.bb,c,b)));ME(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function IE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(F,k,-1,9,1);l=v(F,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=H(c+a*Math.sin(i)),l[f]=H(d+a*Math.cos(i));f=e+1;b.o&&(BE(b,!1),CE(b,PE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=H(c+(a-3)*Math.sin(i)),l[f]=H(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} -function VE(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,EC);yA(d,0,0,b,c);a.nb?(X(d,(Lz(),Qz)),c=13*(a.Y+a.S),AE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,Zz(EC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,fE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)zE(a,d,b,1),zE(a,d,b,2);a.c=c;ME(a.Ob,a.Lb,0,0)}} -function FE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);EE(a,b,c+m-i,f,d-4-i-1,e,h)} -function WE(a,b){var c,d,e,f,g,i,h;JC(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=XE(b);h=new fC(b,g,!0);d=j;for(c=1;5>=c;++c)d=YE(h,g);c=nD(NB(Rn(d.substr(0,3)),10)).b;f=nD(NB(Rn(d.substr(3,3)),10)).b;YE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=YE(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new ZE(a,e)}tE(a,1,c,1);tE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new ZE(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",uC(a),!1;null!=a.i&&a.Z&&AC(a.Z,a.i,!0);null!=a.j&& -a.Z&&AC(a.Z,a.j,!1);g=$E(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new aF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];tE(a,1,g,0)}uC(a);return!0} -function bF(a,b){var c,d,e,f,g,i,h,l;JC(a);c=f=0;l=new fC(b,"|>",!0);e=-1<b.indexOf(pb);i=1;g=ZB(l);a.tb=0;for(d=1;d<=g;++d)if(h=cC(l),Rn(h),!D(h,Zg))if(D(h,pb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new NC(a,h);if(0==a.Z.t)return PC(a,"ERROR - problems in reading/processing molecule !"),zB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return PC(a,"ERROR - strange reaction - fixing !"),zB(),!1;if(3<i)return PC(a,"ERROR - strange reaction !"),zB(),!1;1<a.tb&&!e&&tC(a,wf);e&&!a.Bb&&tC(a,Yf);!e&&a.Bb&& -tC(a,Af);e?(tE(a,1,f,1),tE(a,f+1,c-1,2),tE(a,c,a.tb,3)):tE(a,1,a.tb,0);uC(a);return!0}function Eq(a,b){a.jb=!0;a.J=b} -function Iq(a,b){var c,d;if(0==b)return!1;rE(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:FC(a);d=a.$;d.b=d.c;d.c.d=null;cF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;dF(a,aE(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new Ou("Cannot redo. Index is out of range."); -if(!d.b.d)throw new Ou(Wb);d.b=d.b.d;dF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Ft(d,d.b)):d=null;null==d?(a.jb=!0,a.J=ec):(Eq(a,ac+(a.Db.b+1)+da+a.Db.d),d=tD(d),BC(a,d,!1),null!=a.rb&&hC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Ft(d,d.b)):d=null;null==d?(a.jb=!0,a.J=ec):(Eq(a,ac+(a.Db.b+1)+da+a.Db.d),d=tD(d),BC(a,d,!1),null!=a.rb&&hC(a.rb,null));break;case 101:a.Gb&&VD(a.Gb);a.Gb=new eF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new fF(a):a.zb.ac.d.hb?gF(a.zb.ac.d): -CC(a.zb);break;case 113:a.b&&VD(a.b);a.b=new eF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,vC(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=hF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(uE,r,-1,4,1);vE(a.Z,d);a.lb=!0;a.Z=new kE(a.Z);d=H(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;OC(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,iF(a.Z,a.Z.D),a.Z.D=0,sE(a)):0<a.Z.E&&(a.lb=!0,jF(a.Z,a.Z.E), -a.Z.E=0,sE(a));kF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new SA;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new KA(c),QA(i,g),g.d=c,ez(g.e,a);cy(a,i);a.E=i}RA(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(VD(a.o),a.o=null);0==a.Z.D&&(a.o=new eF(2,a));a.d=18; -break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,sE(a)),18==a.d&&(d=Vn((Fq(),Gq).ac.b.pb,Rg),lF(a.Z,a.Z.D,d),sE(a)),kF(a.Z))}uC(a);return!0} -function Aq(a){var b,c,d;d=QC(a);c=j;if(a.Bb){var e,f,g;g=Zr([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)hF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(mF(g[1][0],3)+mF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+nF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+nF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new oF(a,a.fb,a.tb)),c=nF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function pF(a,b,c,d){var e;e=c;var f=d,g,i;(g=qF(b),i=0!=(b.f&2),g||i)?(a.Bb?RA((!a.w&&(a.w=qC(a,!0)),a.w),a,e,f):RA((!a.v&&(a.v=qC(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=rF(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=rC+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",uC(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Iq(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)iF(a.Z,a.Z.D),a.Z.D=0,sE(a);else{if(106==a.c)return!0;if(108==a.c)sF(a.Z,a.Z.D,0),sE(a);else if(157==a.c)sF(a.Z,a.Z.D,1),sE(a);else if(158==a.c)sF(a.Z,a.Z.D,-1),sE(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):sE(a); -else if(206<=a.c&&229>=a.c)a.O=2,tF(a.Z),sE(a);else if(230==a.c)a.O=3,sE(a);else if(233<=a.c&&262>a.c)uF(a.Z,!1),sE(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;lF(a.Z,a.Z.D,Vn(a.zb.f.ac.b.pb,Rg));sE(a)}else if(105==a.c)vF(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=Vn((Fq(),Gq).ac.b.pb,Rg),1>d.length&&(d=Nc),lF(a.Z,a.Z.D,d)),sE(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,tF(a.Z),sE(a);else if(0<a.Z.E)if(104==a.c)jF(a.Z, -a.Z.E),a.Z.E=0,sE(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Eq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;iF(d,c);d.b[c]=0}a.Z.E=0;sE(a)}else if(201==a.c)wF(a.Z,a.Z.E),sE(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),sE(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,sE(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,sE(a); -else if(206<=a.c&&229>=a.c)a.O=2,tF(a.Z),sE(a);else if(107==a.c){if(!a.zb.c)return!0;d=Vn(a.zb.f.ac.b.pb,Rg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;sE(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new yE(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(xF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<= -a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,tF(a.Z)):300<a.c?(xF(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=Vn((Fq(),Gq).ac.b.pb,Rg),1>d.length&&(d=Nc),lF(a.Z,1,d))):230==a.c?zC(a,null):233<=a.c&&262>a.c?(xF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,uF(a.Z,!0)):zB();sE(a)}else e=!1;e&&(kF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,uC(a))}return e} -function yF(a,b,c,d){var e,f;if(a.z||!a.hb||qF(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=zF(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function tF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])VF(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,Z(a,0),a.D=a.t,VF(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Eq(a.n,"ERROR - cannot add aromatic spiro ring 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-a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)xF(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)CF(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[SF(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[SF(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(F,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=K(I(rD((a.J[b]+a.J[e])/2))),a.N[c]=K(I(rD((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;CF(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=K(I(rD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=K(I(rD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(CF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=K(I(rD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(rD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(CF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=K(I(rD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(rD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(iF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&UF(a,i);-1<l&&(a.D=l)} -function VF(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)xF(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function UF(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=zF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function SF(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function WF(a,b,c){var d,e,f,g;e=ah;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Ys(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Ys(c[d])&&!zs(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Ss(c[d],e)&&(b[d]=g,c[d]=ah,++f);if(f==a.t)break}return g==a.t} -function wE(a){var b,c,d;b=v(uE,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{vE(a,b);c=~~(c/2)-K(I(Math.round(b[0])));d=~~(d/2)-K(I(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;xE(a)}} -function vE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function sF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=XF(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Eq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Eq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Eq(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Eq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Eq(a.n,"Charge change not possible on the halogen !");break;case 18:Eq(a.n, -"Use X button to change charge on the X atom !")}} -function $E(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(F,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(F,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&iF(a,c);wE(a);Eq(a.n,"Smaller part(s) removed !");return 1} -function zF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function DF(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];kF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),kF(a));4==a.s[d]&&(a.s[d]=1)}} -function RF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function OC(a){var b;YF(a);b=a.s.length;a.K=v(F,k,-1,b,1);a.N=v(F,k,-1,b,1);xE(a);kF(a)} -function xF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(F,k,-1,c,1),AD(a.c,b,a.c.length),a.c=b,b=v(F,k,-1,c,1),AD(a.A,b,a.A.length),a.A=b,b=v(F,k,-1,c,1),AD(a.x,b,a.x.length),a.x=b,b=v(F,k,-1,c,1),AD(a.e,b,a.e.length),a.e=b,b=v(js,r,1,c,0),AD(a.d,b,a.d.length),a.d=b,b=v(js,r,1,c,0),AD(a.o,b,a.o.length),a.o=b,b=v(uE,r,-1,c,1),AD(a.J,b,a.J.length),a.J=b,b=v(uE,r,-1,c,1),AD(a.M,b,a.M.length),a.M=b,b=Zr([c,7]),AD(a.G,b,a.G.length),a.G=b,c=v(F,k,-1,c,1),AD(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function TE(a,b,c,d,e,f){var g;g=K(I(rD(a.J[b]-c/2)));f||(g-=d-c);a=K(I(rD(a.M[b]-~~(e/2))));return new My(g-1-2,a-2,d+1+4,e+4)} -function CF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(F,k,-1,b,1),AD(a.H,c,a.H.length),a.H=c,c=v(F,k,-1,b,1),AD(a.I,c,a.I.length),a.I=c,c=v(F,k,-1,b,1),AD(a.s,c,a.s.length),a.s=c,c=v(F,k,-1,b,1),AD(a.B,c,a.B.length),a.B=c,c=v(F,k,-1,b,1),AD(a.K,c,a.K.length),a.K=c,c=v(F,k,-1,b,1),AD(a.N,c,a.N.length),a.N=c,b=v(js,r,1,b,0),AD(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function nF(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(dE(),aa);i+="JME 2013-04-10 "+new OD+"\n \n";i+=mF(a.t,3)+mF(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=FF(0.055999999999999994*(a.J[e]-c),10,4)+FF(0.055999999999999994*(g-a.M[e]),10,4)+FF(0,10,4);h=SE(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); -i+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+mF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=mF(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:ZF(a,e)&&(g=2),c=mF(a.H[e],3)+mF(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=mF(a.I[e],3)+mF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=mF(a.I[e],3)+mF(a.H[e],3)),i+=c+mF(g,3)+mF(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+mF(e,4)+mF(a.A[e],4)+aa);return i+"M END\n"} -function GF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,N,W,$,M,mc,Dc,Tf,qb,Kd,Ld,Md,Va,Ec;o=v(F,k,-1,a.t+10,1);n=v(F,k,-1,a.t+10,1);l=v(F,k,-1,a.t+1,1);m=v(F,k,-1,7,1);qb=v(F,k,-1,a.t+1,1);w=v($F,r,-1,a.t+1,2);G=v($F,r,-1,a.u+1,2);mc=0;if(0==a.t)return j;$E(a,!0);Tf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Tf=!1;break}if(a.n.s&&Tf){aG(a);DF(a);bG(a,G);cG(a,w,G);var Db,pd,$e,$b,ue,qd,rd,cb,iH,Pd,t,va,vm,wm,Ds,gf,Ma,xm,ym,Hc,zm;Db=v(F,k,-1,a.t+1,1);pd=v(F,k,-1,a.t+1,1);cb=v(dG,r,-1,a.t+1,3);var Es=a.t,Am, -lh,Fs,eg,tj,Ae,hf;tj=v(dG,r,-1,Es+2,3);Ae=v(F,k,-1,100,1);hf=5;eg=0;Ae[0]=3;tj[1]=ch;tj[2]=dh;Fs=2;if(!(3>Es))for(;hf<Ae[eg]*Ae[eg];){lh=0;for(Am=!0;Am&&lh<=eg&&hf>=Ae[lh]*Ae[lh];)0==hf%Ae[lh]?Am=!1:++lh;if(Am){tj[++Fs]=Vs(hf);if(Fs>=Es)break;eg<Ae.length-1&&(++eg,Ae[eg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(va=ym=1;va<=a.u;++va)(a.H[va]==t||a.I[va]==t)&&(ym*=a.i[va]);xm=a.c[t];18==xm&&(zm=a.o[t],qd=zm.charCodeAt(0)-65+1,rd=0,1<zm.length&&(rd=zm.charCodeAt(1)-97),0>qd&&(qd=0),0>rd&&(rd=0),xm=28*qd+rd); -gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Hc=1;cb[t]=Vs(ym);Hc*=126;cb[t]=Qs(cb[t],Vs(a.x[t]*Hc));Hc*=7;cb[t]=Qs(cb[t],Vs(gf*Hc));Hc*=7;cb[t]=Qs(cb[t],Vs(xm*Hc));Hc*=783;cb[t]=Qs(cb[t],Vs(a.z[t]*Hc))}for(ue=0;!WF(a,Db,cb);){Ds=!1;for(t=1;t<=a.t;++t)Db[t]!=pd[t]&&(pd[t]=Db[t],Ds=!0);if(Ds){for(t=1;t<=a.t;++t){cb[t]=bh;for(va=1;va<=a.z[t];++va)cb[t]=Zs(cb[t],tj[Db[a.G[t][va]]])}ue=0}else if(0<ue){for(t=1;t<=a.t;++t)cb[t]=bh;t=1;a:for(;t<=a.t- -1;++t)for(va=t+1;va<=a.t;++va)if(Db[t]==Db[va]){cb[t]=ch;break a}}else{for(t=1;t<=a.t;++t){cb[t]=bh;for(va=1;va<=a.z[t];++va)$e=a.G[t][va],cb[t]=Zs(cb[t],Vs(a.c[$e]*a.i[SF(a,t,$e)]))}ue=1}WF(a,Db,cb);for(t=1;t<=a.t;++t)cb[t]=Vs(pd[t]*a.t+Db[t])}for(t=1;t<=a.t;++t)pd[t]=Db[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(pd[t]==Ma){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; -a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];pd[t]=pd[Ma];pd[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Db[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Db[a.H[t]],a.I[t]=Db[a.I[t]],a.H[t]>a.I[t]&&(Pd=a.H[t],a.H[t]=a.I[t],a.I[t]=Pd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){wm=vm= -a.t;$b=0;for(va=t;va<=a.u;++va)a.H[va]<vm?(vm=a.H[va],wm=a.I[va],$b=va):a.H[va]==vm&&a.I[va]<wm&&(wm=a.I[va],$b=va);Pd=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Pd;Pd=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Pd;Pd=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Pd;Pd=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Pd;iH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=iH}OC(a);kF(a);bG(a,G);cG(a,w,G)}else{bG(a,G);a.i=v(F,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(F,k,-1,a.t+1,1);Ec=1;a.b[1]=1;for($=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=qb[c]){Dc=!0;for(J=1;J<=mc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Dc=!1;break}Dc&&(++mc,o[mc]=c,n[mc]=g)}}else m[++M]=g;if(0==M){if(Ec==a.t)break;c=l[$--]}else if(1==M)qb[m[1]]=c,c=m[1],a.b[c]=++Ec;else{l[++$]=c;e=0;for(q=1;q<=M;++q)if(h=SF(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=SF(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);qb[e]=c;c=e;a.b[e]=++Ec}}qb=v(F,k,-1,a.t+1,1);b=v(F,k,-1,a.t+1,1);N=v($F,r,-1,a.t+1,2);Kd=v($F,r,-1,a.t+1,2);f=Ec=$=0;for(q= -1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(qb[c]=f);b[++Ec]=c;for(a.b[c]=0;;){M=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=mc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==$)break a;Kd[c]=!0;c=l[$--]}else break}f=c;c=e;1<M&&(l[++$]=f,N[e]=!0)}Ld=v(F,k,-1,a.u+1,1);Md=v(F,k,-1,a.t+1,1);if(a.n.Jb){var kH=qb,uL=mc,Gs,lH,mh,Be,Hs,Is,Ka,uj,Js;mh=v(F,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)mh[b[Ka]]=Ka;Hs=v($F,r,-1,a.u+ -1,2);for(Ka=1;Ka<=a.t;++Ka)Gs=b[Ka],lH=kH[Gs],Be=SF(a,Gs,lH),0!=Be&&(eG(a,Be,mh,Ld,G),Hs[Be]=!0);for(Ka=1;Ka<=a.u;++Ka)Hs[Ka]||eG(a,Ka,mh,Ld,G);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Is=Js=0;for(uj=1;uj<=a.z[Ka];++uj){Be=SF(a,Ka,a.G[Ka][uj]);if(5==a.i[Be])continue a;1==a.s[Be]&&0!=fG(a,Be,Ka)&&++Js;2==a.s[Be]&&(Is=a.G[Ka][uj])}if(0!=Js)if(0<Is){var fa=a,nH=Ka,jf=mh,Tc=Md,oc=void 0,vj=void 0,Ic=void 0,Ce=void 0,Jc=void 0,Bm=void 0,Cm=void 0,Dm=void 0,Qd=void 0,Uc=void 0,Vc=void 0,Ks= -void 0,wj=void 0,Rd=void 0,xj=void 0,De=void 0,yj=void 0,Ls=void 0,zj=void 0,Ee=void 0,oH=void 0,kf=void 0,pH=void 0,Ms=void 0,Aj=void 0,lf=void 0,Vc=1,vj=nH,oc=v(F,k,-1,fa.t+1,1);for(oc[1]=nH;;){Ks=!1;for(Uc=1;Uc<=fa.z[vj];++Uc)if(Ic=fa.G[vj][Uc],!(Ic==oc[1]||Ic==oc[Vc-1]))if(Ce=SF(fa,vj,Ic),2==fa.s[Ce]&&5!=fa.i[Ce]){vj=oc[++Vc]=Ic;Ks=!0;break}if(!Ks)break}if(!(0==Vc%2||2>fa.z[oc[Vc]]||3<fa.z[oc[Vc]])){lf=oc[1];Jc=oc[~~((Vc+1)/2)];Qd=oc[Vc];kf=Ee=De=Rd=0;Ms=Ls=!1;for(Uc=1;Uc<=fa.z[lf];++Uc)Ic=fa.G[lf][Uc], -Ce=SF(fa,lf,Ic),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Rd?Rd=Ic:De=Ic);0<jf[De]&&jf[Rd]>jf[De]&&(Bm=Rd,Rd=De,De=Bm);wj=Rd;0==Rd&&(wj=De,Ls=!0);for(Uc=1;Uc<=fa.z[Qd];++Uc)Ic=fa.G[Qd][Uc],Ce=SF(fa,Qd,Ic),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Ee?Ee=Ic:kf=Ic);0<jf[kf]&&jf[Ee]>jf[kf]&&(Bm=Ee,Ee=kf,kf=Bm);zj=Ee;0==Ee&&(zj=kf,Ms=!0);xj=fG(fa,SF(fa,lf,Rd),lf);yj=fG(fa,SF(fa,lf,De),lf);oH=fG(fa,SF(fa,Qd,Ee),Qd);pH=fG(fa,SF(fa,Qd,kf),Qd);1<(0>xj+yj?-(xj+yj):xj+yj)||0!=oH||0!=pH?Eq(fa.n,"Bad stereoinfo on allene !"):(Cm=fa.J[oc[Vc- -1]]-fa.J[Qd],Dm=fa.M[oc[Vc-1]]-fa.M[Qd],Aj=Math.sqrt(Cm*Cm+Dm*Dm),0.001>Aj&&(Aj=0.001),0<(fa.M[zj]-fa.M[oc[Vc-1]])*(Cm/Aj)-(fa.J[zj]-fa.J[oc[Vc-1]])*(Dm/Aj)?Tc[Jc]=1:Tc[Jc]=-1,Ls&&(Tc[Jc]*=-1),Ms&&(Tc[Jc]*=-1),wj==Rd&&0>xj&&(Tc[Jc]*=-1),wj==De&&0>yj&&(Tc[Jc]*=-1),jf[wj]>jf[zj]&&(Tc[Jc]*=-1))}}else b:{var pc=a,qc=Ka,vL=kH,wL=mh,xL=o,yL=n,zL=uL,Em=Md,Fm=void 0,Wc=void 0,Ns=void 0,nh=void 0,za=void 0,oh=void 0,td=void 0,Bj=void 0,Sd=void 0,Mb=void 0,ba=void 0,Fb=void 0,Fe=void 0,Gm=void 0,Xc=void 0, -ka=void 0,Hm=void 0,Fb=v(F,k,-1,4,1),Gm=v(F,k,-1,4,1),ph=pc,Td=qc,qH=wL,Os=vL,rH=xL,sH=yL,AL=zL,Gb=Fb,Cj=void 0,Yc=void 0,Im=void 0,Jm=void 0,Ps=void 0,Dj=void 0,Dj=-1;0<Os[Td]&&(Gb[++Dj]=Os[Td]);for(Yc=1;Yc<=AL;++Yc)rH[Yc]==Td&&(Gb[++Dj]=sH[Yc]),sH[Yc]==Td&&(Gb[++Dj]=rH[Yc]);for(Yc=Dj+1;Yc<ph.z[Td];++Yc){Ps=ph.t+1;Im=1;c:for(;Im<=ph.z[Td];++Im){Cj=ph.G[Td][Im];for(Jm=0;Jm<Yc;++Jm)if(Cj==Gb[Jm])continue c;qH[Cj]<Ps&&(Ps=qH[Cj],Gb[Yc]=Cj)}}0==Os[Td]&&0<ph.x[Td]?(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=Gb[0], -Gb[0]=-1):0<ph.x[Td]&&(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=-1);for(za=Bj=oh=nh=Hm=td=Mb=0;4>za;++za)0>=Fb[za]||(Fm=SF(pc,qc,Fb[za]),Gm[za]=fG(pc,Fm,qc),0<Gm[za]?(++Mb,Hm=Fb[za],oh=Fb[za]):0>Gm[za]?(++td,nh=Fb[za],oh=Fb[za]):Bj=Fb[za]);Sd=Mb+td;ka=v(F,k,-1,4,1);Xc=0;if(3==pc.z[qc]){if(1==Mb&&1==td||3==Sd&&0<Mb&&0<td){Eq(pc.n,"Error in C3H stereospecification !");break b}Fe=Fb[0];1==Sd?Fe=oh:2==Sd&&(Fe=Bj);ba=QF(pc,qc,Fe,Fb);ka[0]=oh;ka[1]=-1;ka[2]=ba[2];ka[3]=ba[1];0<Mb?Xc=1:Xc=-1}else if(4==pc.z[qc])if(1== -Sd)ba=QF(pc,qc,oh,Fb),ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],0<Mb?Xc=1:Xc=-1;else{Fe=Fb[0];1<Bj&&(Fe=Bj);1==Mb?Fe=Hm:1==td&&(Fe=nh);ba=QF(pc,qc,Fe,Fb);Wc=v(F,k,-1,4,1);for(za=0;4>za;++za)Fm=SF(pc,qc,ba[za]),Wc[za]=fG(pc,Fm,qc);if(4==Sd){if(0==Mb||0==td){Eq(pc.n,"Error in C4 stereospecification !");break b}if(1==Mb||1==td)ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],Xc=Wc[0];else{for(za=0;4>za;++za)-1==Wc[za]&&(Wc[za]=0);Sd=2}}else if(3==Sd)if(3==Mb||3==td)ka[0]=ba[0],ka[1]=ba[3],ka[2]= -ba[2],ka[3]=ba[1],0<Mb?Xc=-1:Xc=1;else{1==Mb?Mb=Ns=1:td=Ns=-1;for(za=0;4>za;++za)Wc[za]==Ns&&(Wc[za]=0);Sd=2}if(2==Sd)if(1==Mb&&1==td)ba[1]==nh?(ba[1]=ba[2],ba[2]=ba[3]):ba[2]==nh&&(ba[2]=ba[3]),ka[0]=Hm,ka[1]=nh,ka[2]=ba[2],ka[3]=ba[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){Eq(pc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(ka[0]=ba[0],ka[1]=ba[2],ka[2]=ba[1],ka[3]=ba[3]):(ka[0]=ba[1],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[0]);1<Mb?Xc=1:Xc=-1}}var T=ka,Ej=Fb,ib=void 0;Ej[0]==T[1]?(ib= -T[0],T[0]=T[1],T[1]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[0]==T[2]?(ib=T[2],T[2]=T[0],T[0]=ib,ib=T[1],T[1]=T[3],T[3]=ib):Ej[0]==T[3]&&(ib=T[3],T[3]=T[0],T[0]=ib,ib=T[1],T[1]=T[2],T[2]=ib);Ej[1]==T[2]?(ib=T[1],T[1]=T[2],T[2]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[1]==T[3]&&(ib=T[1],T[1]=T[3],T[3]=ib,ib=T[2],T[2]=T[3],T[3]=ib);ka[2]==Fb[2]?Em[qc]=1:ka[2]==Fb[3]?Em[qc]=-1:Eq(pc.n,"Error in stereoprocessing ! - t30");Em[qc]*=Xc}}}Va=new zD;i=v(F,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -N[c]&&(Va.b.b+=ta);0<qb[q]&&gG(a,c,qb[c],Va,Ld);var qh=w[c],Hb=void 0,Fj=void 0,rh=void 0,R=void 0,R=Nc,Hb=!1;0!=a.A[c]&&(Hb=!0);0!=Md[c]&&(Hb=!0);rh=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){rh=a.q[Fj][1];break}-1<rh&&(Hb=!0);a.n.Ib&&0<a.e[c]&&(Hb=!0,rh=1);switch(a.c[c]){case 2:R=xb;break;case 3:qh?R="c":R=Ab;break;case 4:qh?(R=xf,0<a.x[c]&&(Hb=!0)):R=bc;break;case 5:qh?R="o":R=ic;break;case 7:qh?(R="p",0<a.x[c]&&(Hb=!0)):R=kc;break;case 8:qh?R=ig:R=zc;break;case 13:qh?R=lg:R=Bc;Hb=!0;break;case 6:R= -Cc;Hb=!0;break;case 9:R=Ob;break;case 10:R=Ib;break;case 11:R=zb;break;case 12:R=Ub;break;case 1:R=Sb;Hb=!0;break;case 19:R=lc;Hb=!0;break;case 20:R=nc;Hb=!0;break;case 21:R=rc;Hb=!0;break;case 22:R=sc;Hb=!0;break;case 18:Hb=!0,R=a.o[c],(D(R,wa)||D(R,Sc)||D(R,tb))&&(Hb=!1)}Hb&&(R=Oc+R,1==Md[c]?R+=sb:-1==Md[c]&&(R+="@@"),1==a.x[c]?R+=Sb:1<a.x[c]&&(R+=Sb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?R+=xa:R+=Ba,1<Lj(a.A[c])&&(R+=Lj(a.A[c]))),-1<rh&&(R+=kb+rh),R+=Qc);hn(Va.b,R);for(A=1;A<=mc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&gG(a,o[A],n[A],Va,Ld),9<A&&(Va.b.b+="%"),gn(Va,j+(new Q(A)).b);Kd[c]&&(Va.b.b+=ua)}return Va.b.b} -function iF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)FC(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function jF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&iF(a,c);0==a.z[d]&&iF(a,d)} -function aG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=SF(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&iF(a,c)}}}function YF(a){var b;b=a.c.length;a.G=Zr([b,7]);a.z=v(F,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function cG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(F,k,-1,a.u+1,1);o=v($F,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[SF(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:ZF(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v($F,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function xE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=K(I(rD((a.J[b]+a.J[c])/2))),a.N[d]=K(I(rD((a.M[b]+a.M[c])/2)))}function bG(a,b){var c;for(c=1;c<=a.u;++c)UE(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function SE(a,b){var c;c=(dE(),xC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function ZF(a,b){return 2==a.s[b]?!0:!1}function UE(a,b,c){var d,e,f,g;g=1;a.b=v(F,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function vF(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Zr([b+5,2]),AD(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function vC(a){var b;a.y=0;a.r=0;GF(a);for(b=1;b<=a.t;++b)a.D=b,vF(a);a.D=0} -function hF(a){var b,c;b=v(uE,r,-1,4,1);vE(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function qE(a,b){var c,d,e,f,g,i,h,l;c=v(uE,r,-1,4,1);vE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;vE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function EF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function lF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&sD(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Sb);g=Kj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){i=Sn(c,d+1);try{a.n.y=NB(i,10)}catch(h){if(h=Ei(h),y(h,118))a.n.y=0;else throw h;}a.D=b;vF(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Ab)?3:D(d,xb)?2:D(d,bc)?4:D(d,ic)?5:D(d,kc)?7:D(d,zc)?8:D(d,Ob)?9:D(d,Ib)?10:D(d,zb)?11:D(d,Ub)?12:D(d,Sb)?1:D(d,Bc)?13:D(d,Cc)?6:D(d,lc)?19:D(d,nc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=aD(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=aD(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=aD(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=aD(c,g++);for(;45==e;)--d,e=aD(c,g++)}a.A[b]=d}}} -function AC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new gC(b);try{for(;b.k=$B(b,b.b),b.k<b.j;)d=nD(NB(cC(b),10)).b,c=e=nD(NB(cC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ei(f),y(f,118))en(f);else throw f;}}function gG(a,b,c,d,e){b=SF(a,b,c);5!=a.i[b]&&ZF(a,b)?d.b.b+=ob:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=rb,a=a.f[b],null!=a&&(e=a),hn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} -function wF(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Eq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Eq(a.n,"Stereomarking allowed only on single and double bonds!")} -function eG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=SF(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=SF(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=SF(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=SF(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Eq(a.n,"Not unique E/Z geometry !");else{i=SF(a,b,e);f=SF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=SF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function XF(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=SF(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(ZF(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function fG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function kF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=XF(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function yE(a){PF(this);this.n=a;this.y=this.u=this.t=0} -function ZE(a,b){var c,d,e,f,g,i,h;yE.call(this,a);f=j;i=XE(b);if(null!=i){h=new fC(b,i,!0);for(e=1;4>=e;++e)f=YE(h,i);g=nD(NB(Rn(f.substr(0,3)),10)).b;c=nD(NB(Rn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)xF(this),f=YE(h,i),this.J[e]=(new mD(jD(Rn(f.substr(0,10))))).b,this.M[e]=-(new mD(jD(Rn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Rn(f.substr(31,d-31)),lF(this,e,d),62<=f.length&&(f=Rn(f.substr(60,3)),0<f.length&&(f=nD(NB(f,10)).b,0<f&&(this.D=e,a.y=f,vF(this),this.D=0)));for(e=1;e<=c;++e)CF(this), -f=YE(h,i),this.H[e]=nD(NB(Rn(f.substr(0,3)),10)).b,this.I[e]=nD(NB(Rn(f.substr(3,3)),10)).b,g=nD(NB(Rn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=nD(NB(Rn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);YF(this);EF(this);wE(this);for(OC(this);(h.k=$B(h,h.b),h.k<h.j)&&!(null==(f=cC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? -c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=$B[c]&&jE(a,b,g,f,ZB[c],$B[c])}function lE(a){var b,c,d;a.ib&&(null==a.I&&(a.I=j),d=a.H.a,c=a.B.b-a.X,b=a.X,Y(d,gC),Zz(d,0,0,c,b),a.mb?(Y(d,(lz(),qz)),cE(d,-1,0,c,b-1)):(Y(d,ID),Z(d,0,0,c-1-2,0),Y(d,zz(gC)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),mE(d,a.W),Y(d,(lz(),rz)),-1!=a.I.toLowerCase().indexOf(Zd)&&Y(d,sz),nE(d,a.I,10,15),oE(a.Nb,a.H,a.X,a.B.a-a.X))} -function pE(a){var b,c,d,e;if(a.jb){d=a.P.a;c=a.X;b=a.B.a-2*a.X-a.R;Y(d,gC);Zz(d,0,0,c,b);a.mb?(Y(d,(lz(),qz)),Z(d,0,b-1,c,b-1),e=UB*(a.X+a.R)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.X-1,e,a.X-1,b-a.X)):(Y(d,ID),Z(d,0,0,0,b-1),Z(d,0,UB*a.X,b-1,UB*a.X),Y(d,zz(gC)),Z(d,c-1,0,c-1,b-1-a.X),Z(d,0,b-1,c-1,b-1));for(b=3;b<=UB+2;++b)bE(a,d,1,b);oE(a.Nb,a.P,0,2*a.X+a.R)}} -function qE(a){var 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3:m=M(L(Math.round(V)));h=M(L(Math.round(N)));O=M(L(Math.round(O)));o=M(L(Math.round(o)));Z(g,m,h,O,o);V=M(L(Math.round(ca*A)));N=M(L(Math.round(ca*w)));Z(g,m+V,h-N,O+V,o-N);Z(g,m-V,h+N,O-V,o+N);break; -case 9:case 0:for(h=0;10>h;++h)H=V-(V-O)/10*h,K=N-(N-o)/10*h,Z(g,M(L(Math.round(H))),M(L(Math.round(K))),M(L(Math.round(H))),M(L(Math.round(K))));mE(g,f.k.j);m=sE(f.k.k);n=f.e[i];h=tb;null!=n&&(h=n);n=DA(f.k.k,h);V=M(L(Math.round((V+O)/2-n/2)));n=M(L(Math.round((N+o)/2+~~(m/2)-1)));Y(g,vz);nE(g,h,V,n);Y(g,rz);break;default:if(1==f.A[i]||3==f.A[i])q=ca*A,n=ca*w,K=v(I,r,-1,3,1),H=v(I,r,-1,3,1),K[0]=M(L(Math.round(O+q))),H[0]=M(L(Math.round(o-n))),K[1]=M(L(Math.round(V))),H[1]=M(L(Math.round(N))),K[2]= -M(L(Math.round(O-q))),H[2]=M(L(Math.round(o+n))),m=g,h=K,o=H,dE(m,!0),eE(m,rE(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){q=ca*A;n=ca*w;for(h=0;10>h;++h)H=V-(V-O)/10*h,K=N-(N-o)/10*h,m=h/10,Z(g,M(L(Math.round(H+q*m))),M(L(Math.round(K-n*m))),M(L(Math.round(H-q*m))),M(L(Math.round(K+n*m))))}else Z(g,M(L(Math.round(V))),M(L(Math.round(N))),M(L(Math.round(O))),M(L(Math.round(o))))}}w=v(XD,k,-1,f.s+1,1);A=v(I,r,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++A[h],++A[m],w[h]=w[h]/ -A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];mE(g,f.k.j);m=sE(f.k.k);N=v(Lr,k,1,f.s+1,0);O=v(I,r,-1,f.s+1,1);o=v(I,r,-1,f.s+1,1);l=v(tE,k,52,f.s+1,0);for(i=1;i<=f.s;++i)h=uE(f,i),(null==h||1>h.length)&&(h=xa),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(N[i]=h,O[i]=o[i]=DA(f.k.k,h),l[i]=vE(f,i,O[i],O[i],m,!1)):(V=w[i]<f.I[i],H=!0,1<A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(H=!1),2<A[i]&&(H=!1),1==A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(V=!0),n=h,K=j,f.k.Eb&&0<f.w[i]&&(K+=Tb, -1<f.w[i]&&(K+=f.w[i])),q=j,0!=f.z[i]&&(1<Ej(f.z[i])&&(q+=Ej(f.z[i])),0<f.z[i]?q+=za:q+=Ca),V||!H?h=h+K+q+j:h=q+K+j+h,H||(n=h),N[i]=h,n=DA(f.k.k,n),q=DA(f.k.k,h),O[i]=n,o[i]=q,q=l[i]=vE(f,i,n,q,m,V),V=q.c+2+1,n=q.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(GD(),KD)[f.d[i]]),Zz(g,q.c,q.d,q.b,q.a),1==f.j?0!=f.d[i]?Y(g,(GD(),KD)[f.d[i]]):Y(g,(lz(),rz)):Y(g,(GD(),ZB)[f.b[i]]),nE(g,h,V,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],q=o[i],V=M(L(UC(f.I[i]-n/2))),n=M(L(UC(f.L[i]+~~(m/2)-1))),Y(g,(lz(),vz)),nE(g, 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-f.k.b&&(ca=g,i=K,A=H,ca.n&&(dE(ca,!1),eE(ca,rE(ca,i,A,5,!0)))),106==f.k.b&&wE(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(lz(),sz));for(i=1;i<=f.s;++i)0<f.a[i]&&(q=l[i],cE(g,q.c,q.d,q.b,q.a))}}}a.y||(a.mb?(Y(e,(lz(),qz)),Z(e,c-1,0,c-1,b-1)):(Y(e,zz(gC)),Z(e,c-1,0,c-1,b-1),Y(e,gC),Z(e,c-2,0,c-2,b-1),Y(e,ID),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(lz(),vz)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new Mz(Ub,0,13),a.V=new CA(a.S),null!=a.ab&&(d=DA(a.V,a.ab),c=M(L(Math.round((c-d)/2))),b-=13,Y(e,(lz(),rz)),mE(e,a.S),nE(e,a.ab,c,b)));oE(a.Nb,a.bb,a.X,2*a.X+a.R)}} -function kE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(I,r,-1,9,1);l=v(I,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.n&&(dE(b,!1),eE(b,rE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function xE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,gC);Zz(d,0,0,b,c);a.mb?(Y(d,(lz(),qz)),c=13*(a.X+a.R),cE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,zz(gC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,ID),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)bE(a,d,b,1),bE(a,d,b,2);a.b=c;oE(a.Nb,a.Kb,0,0)}} -function hE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);gE(a,b,c+m-i,f,d-4-i-1,e,h)} -function yE(a,b){var c,d,e,f,g,i,h;lC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=zE(b);h=new IB(b,g,!0);d=j;for(c=1;5>=c;++c)d=AE(h,g);c=QC(pB(Hn(d.substr(0,3)),10)).a;f=QC(pB(Hn(d.substr(3,3)),10)).a;AE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=AE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new BE(a,e)}WD(a,1,c,1);WD(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new BE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",XB(a),!1;null!=a.f&&a.Y&&cC(a.Y,a.f,!0);null!=a.i&& -a.Y&&cC(a.Y,a.i,!1);g=CE(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new DE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];WD(a,1,g,0)}XB(a);return!0} -function EE(a,b){var c,d,e,f,g,i,h,l;lC(a);c=f=0;l=new IB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=BB(l);a.sb=0;for(d=1;d<=g;++d)if(h=FB(l),Hn(h),!E(h,Wg))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new pC(a,h);if(0==a.Y.s)return rC(a,"ERROR - problems in reading/processing molecule !"),bB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return rC(a,"ERROR - strange reaction - fixing !"),bB(),!1;if(3<i)return rC(a,"ERROR - strange reaction !"),bB(),!1;1<a.sb&&!e&&WB(a,rf);e&&!a.Ab&&WB(a,Uf);!e&&a.Ab&& -WB(a,vf);e?(WD(a,1,f,1),WD(a,f+1,c-1,2),WD(a,c,a.sb,3)):WD(a,1,a.sb,0);XB(a);return!0}function gq(a,b){a.ib=!0;a.I=b} -function kq(a,b){var c,d;if(0==b)return!1;UD(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:hC(a);d=a.Z;d.a=d.b;d.b.c=null;FE(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;GE(a,DD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new su("Cannot redo. Index is out of range."); -if(!d.a.c)throw new su(Yb);d.a=d.a.c;GE(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=it(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(gq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=WC(d),dC(a,d,!1),null!=a.qb&&KB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=it(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(gq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=WC(d),dC(a,d,!1),null!=a.qb&&KB(a.qb,null));break;case 101:a.Fb&&xD(a.Fb);a.Fb=new HE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new IE(a):a.yb._b.c.$?JE(a.yb._b.c): -eC(a.yb);break;case 113:a.a&&xD(a.a);a.a=new HE(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,YB(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=KE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(XD,k,-1,4,1);YD(a.Y,d);a.kb=!0;a.Y=new ND(a.Y);d=J(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;qC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,LE(a.Y,a.Y.C),a.Y.C=0,VD(a)):0<a.Y.D&&(a.kb=!0,ME(a.Y,a.Y.D), -a.Y.D=0,VD(a));NE(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new sA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new kA(c),qA(i,g),g.c=c,Fy(g.d,a);Dx(a,i);a.D=i}rA(a.D,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(xD(a.n),a.n=null);0==a.Y.C&&(a.n=new HE(2,a));a.c=18; -break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,VD(a)),18==a.c&&(d=Mn((hq(),iq)._b.a.gb,Ng),OE(a.Y,a.Y.C,d),VD(a)),NE(a.Y))}XB(a);return!0} -function dq(a){var b,c,d;d=sC(a);c=j;if(a.Ab){var e,f,g;g=Ar([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)KE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(PE(g[1][0],3)+PE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+QE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+QE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new RE(a,a.eb,a.sb)),c=QE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function SE(a,b,c,d){var e;e=c;var f=d,g,i;(g=TE(b),i=0!=(b.e&2),g||i)?(a.Ab?rA((!a.v&&(a.v=TB(a,!0)),a.v),a,e,f):rA((!a.u&&(a.u=TB(a,!1)),a.u),a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=UE(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){b=0;for(e=1;13>=e;++e)if(c<e*(a.X+a.R)){b=e;break}c=0;for(e=1;e<=UB+2;++e)if(d<e*(a.X+a.R)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",XB(a), -!0;if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=kq(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)LE(a.Y,a.Y.C),a.Y.C=0,VD(a);else{if(106==a.b)return!0;if(108==a.b)VE(a.Y,a.Y.C,0),VD(a);else if(157==a.b)VE(a.Y,a.Y.C,1),VD(a);else if(158==a.b)VE(a.Y,a.Y.C,-1),VD(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):VD(a); -else if(206<=a.b&&229>=a.b)a.N=2,WE(a.Y),VD(a);else if(230==a.b)a.N=3,VD(a);else if(233<=a.b&&262>a.b)XE(a.Y,!1),VD(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;OE(a.Y,a.Y.C,Mn(a.yb.e._b.a.gb,Ng));VD(a)}else if(105==a.b)YE(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Mn((hq(),iq)._b.a.gb,Ng),1>d.length&&(d=Lc),OE(a.Y,a.Y.C,d)),VD(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,WE(a.Y),VD(a);else if(0<a.Y.D)if(104==a.b)ME(a.Y, -a.Y.D),a.Y.D=0,VD(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])gq(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;LE(d,c);d.a[c]=0}a.Y.D=0;VD(a)}else if(201==a.b)ZE(a.Y,a.Y.D),VD(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),VD(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,VD(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,VD(a); -else if(206<=a.b&&229>=a.b)a.N=2,WE(a.Y),VD(a);else if(107==a.b){if(!a.yb.b)return!0;d=Mn(a.yb.e._b.a.gb,Ng);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;VD(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new aE(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?($E(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<= -a.b&&229>=a.b?(a.Y.K=c,a.Y.N=d,a.N=2,WE(a.Y)):300<a.b?($E(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Mn((hq(),iq)._b.a.gb,Ng),1>d.length&&(d=Lc),OE(a.Y,1,d))):230==a.b?bC(a,null):233<=a.b&&262>a.b?($E(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,XE(a.Y,!0)):bB();VD(a)}else e=!1;e&&(NE(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,XB(a))}return e} -function aF(a,b,c,d){var e,f;if(a.y||!a.gb||TE(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=bF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)LE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),ME(b,e),0<bF(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){gq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,M(L(Math.round(h))));b.i[b.u]=b.s;0<bF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;gq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if(UE(b)||TE(b))TD(a.Y,e),a.N= -5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(XD,k,-1,4,1);YD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;UD(a);a.kb=!0;XB(a);a.Lb=c;a.Mb=d;return!0} -function cF(a,b,c,d){var e,f,g;if(!a.y&&!TE(b)){c-=a.X;d-=2*a.X;g=!1;f=0;b=1;a:for(;b<=a.sb;++b){e=a.eb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((GD(),LD)?350:170)+1,n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.s;++n)l=i-e.I[n],m=h-e.L[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.eb[b].C=0<e?e:0;a.eb[b].D=0>e?-e:0;f=b;g=!0;0<a.eb[b].C&&null!=a.pb&&KB(a.pb,G(TC,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= -0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;UD(a);a.kb=!0;XB(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} -function dF(a){if(a.y)return!0;a.ib=!1;a.O=Yg;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=bF(b,b.s),6>b.y[c]&&(eF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),LE(b,b.s));b.B=!1;VD(a)}else a:{var b=a.Y,e,f;c=bF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):gq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],gq(b.k,"Not possible connection !")):(b.H[b.t]= -c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=M(L(UC((b.I[b.E]+b.I[c])/2))),b.M[b.t]=M(L(UC((b.L[b.E]+b.L[c])/2))))}}$D(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,DD(b),b.a.c=c),VD(a),a.q=!1)}else 5==a.N&&($D(a.Y),VD(a));0<a.N&&(a.C=!1,UD(a),a.kb=!0,NE(a.Y),fF(a.Y),XB(a),a.N=0,a.e=!1);if(LD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,UD(a),a.kb=!0,XB(a);return!0}function UD(a){a.jb=!1;a.lb=!1;a.kb=!1} -function WB(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(vf)?a.Ab=!1:-1<b.indexOf(Uf)&&(a.Ab=!0);-1<b.indexOf("noautoez")?a.o=!1:-1<b.indexOf("autoez")&&(a.o=!0);-1<b.indexOf("nostereo")?a.Ib=!1:-1<b.indexOf("stereo")&&(a.Ib=!0); 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tF(a,b,c,d){var e,f,g,i,h,l,m,o,n;h=v(I,r,-1,4,1);f=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(f*f+g*g);0.001>m&&(m=0.001);n=g/m;e=f/m;l=v(I,r,-1,4,1);for(i=0;4>i;++i)d[i]==c||0>=d[i]||(0==l[1]?l[1]=d[i]:0==l[2]?l[2]=d[i]:0==l[3]&&(l[3]=d[i]));o=v(XD,k,-1,4,1);d=v(XD,k,-1,4,1);for(i=1;3>=i;++i)3==i&&0==l[3]||(f=(a.I[l[i]]-a.I[b])*e+(a.L[l[i]]-a.L[b])*n,g=(a.L[l[i]]-a.L[b])*e-(a.I[l[i]]-a.I[b])*n,m=Math.sqrt(f*f+g*g),0.001>m&&(m=0.001),o[i]=g/m,d[i]=f/m);a=uF(o[1],d[1],o[2],d[2]);0<l[3]?(b= -uF(o[2],d[2],o[3],d[3]),d=uF(o[1],d[1],o[3],d[3]),0<a&&0<b?(h[1]=l[1],h[2]=l[2],h[3]=l[3]):0<d&&0>b?(h[1]=l[1],h[2]=l[3],h[3]=l[2]):0>a&&0<d?(h[1]=l[2],h[2]=l[1],h[3]=l[3]):0<b&&0>d?(h[1]=l[2],h[2]=l[3],h[3]=l[1]):0>d&&0<a?(h[1]=l[3],h[2]=l[1],h[3]=l[2]):0>b&&0>a&&(h[1]=l[3],h[2]=l[2],h[3]=l[1])):0<a?(h[1]=l[1],h[2]=l[2]):(h[1]=l[2],h[2]=l[1]);h[0]=c;return h} -function $(a,b){var c,d,e,f,g,i,h,l;$E(a);switch(a.y[a.C]){case 0:a.I[a.s]=a.I[a.C]+21.65*a.k.A;a.L[a.s]=a.L[a.C]+12.5*a.k.A;break;case 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function WE(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])yF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,yF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){gq(a.k,"ERROR - cannot add aromatic spiro ring 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-b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(q=-q,m=0);n=a.I[b]+o*e-q*g;q=a.L[b]+q*e+o*g;for(d=1;d<=i;++d)$E(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)$E(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)eF(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[vF(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[vF(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,r,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=M(L(UC((a.I[b]+a.I[e])/2))),a.M[c]=M(L(UC((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;eF(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=M(L(UC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=M(L(UC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(eF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=M(L(UC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=M(L(UC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(eF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=M(L(UC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=M(L(UC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(LE(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&xF(a,i);-1<l&&(a.C=l)} -function yF(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)$E(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function xF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=bF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function vF(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function zF(a,b,c){var d,e,f,g;e=Yg;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(zs(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)zs(c[d])&&!ns(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)ts(c[d],e)&&(b[d]=g,c[d]=Yg,++f);if(f==a.s)break}return g==a.s} -function ZD(a){var b,c,d;b=v(XD,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{YD(a,b);c=~~(c/2)-M(L(Math.round(b[0])));d=~~(d/2)-M(L(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;$D(a)}} -function YD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function VE(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=AF(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&gq(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?gq(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?gq(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?gq(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:gq(a.k,"Charge change not possible on the halogen !");break;case 18:gq(a.k, -"Use X button to change charge on the X atom !")}} -function CE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,r,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,r,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&LE(a,c);ZD(a);gq(a.k,"Smaller part(s) removed !");return 1} -function bF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function fF(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];NE(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),NE(a));4==a.r[d]&&(a.r[d]=1)}} -function uF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function qC(a){var b;BF(a);b=a.r.length;a.J=v(I,r,-1,b,1);a.M=v(I,r,-1,b,1);$D(a);NE(a)} -function $E(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,r,-1,c,1),cD(a.b,b,a.b.length),a.b=b,b=v(I,r,-1,c,1),cD(a.z,b,a.z.length),a.z=b,b=v(I,r,-1,c,1),cD(a.w,b,a.w.length),a.w=b,b=v(I,r,-1,c,1),cD(a.d,b,a.d.length),a.d=b,b=v(Lr,k,1,c,0),cD(a.c,b,a.c.length),a.c=b,b=v(Lr,k,1,c,0),cD(a.n,b,a.n.length),a.n=b,b=v(XD,k,-1,c,1),cD(a.I,b,a.I.length),a.I=b,b=v(XD,k,-1,c,1),cD(a.L,b,a.L.length),a.L=b,b=Ar([c,7]),cD(a.F,b,a.F.length),a.F=b,c=v(I,r,-1,c,1),cD(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function vE(a,b,c,d,e,f){var g;g=M(L(UC(a.I[b]-c/2)));f||(g-=d-c);a=M(L(UC(a.L[b]-~~(e/2))));return new my(g-1-2,a-2,d+1+4,e+4)} -function eF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,r,-1,b,1),cD(a.G,c,a.G.length),a.G=c,c=v(I,r,-1,b,1),cD(a.H,c,a.H.length),a.H=c,c=v(I,r,-1,b,1),cD(a.r,c,a.r.length),a.r=c,c=v(I,r,-1,b,1),cD(a.A,c,a.A.length),a.A=c,c=v(I,r,-1,b,1),cD(a.J,c,a.J.length),a.J=c,c=v(I,r,-1,b,1),cD(a.M,c,a.M.length),a.M=c,b=v(Lr,k,1,b,0),cD(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function QE(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(GD(),aa);i+="JME 2013-04-10 "+new qD+"\n \n";i+=PE(a.s,3)+PE(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=hF(0.055999999999999994*(a.I[e]-c),10,4)+hF(0.055999999999999994*(g-a.L[e]),10,4)+hF(0,10,4);h=uE(a,e);1==h.length?h+=" ":2==h.length?h+=ea:3<h.length&&(h="Q "); -i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+PE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=PE(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:CF(a,e)&&(g=2),c=PE(a.G[e],3)+PE(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=PE(a.H[e],3)+PE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=PE(a.H[e],3)+PE(a.G[e],3)),i+=c+PE(g,3)+PE(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+PE(e,4)+PE(a.z[e],4)+aa);return i+"M END\n"} -function iF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,A,K,O,V,ca,N,gc,zc,Nf,vb,Hd,Id,Jd,ib,Ac;o=v(I,r,-1,a.s+10,1);n=v(I,r,-1,a.s+10,1);l=v(I,r,-1,a.s+1,1);m=v(I,r,-1,7,1);vb=v(I,r,-1,a.s+1,1);w=v(DF,k,-1,a.s+1,2);H=v(DF,k,-1,a.t+1,2);gc=0;if(0==a.s)return j;CE(a,!0);Nf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Nf=!1;break}if(a.k.r&&Nf){EF(a);fF(a);FF(a,H);GF(a,w,H);var Bb,kd,Te,Xb,ne,ld,md,db,BG,Ld,t,wa,lm,mm,$r,$e,La,nm,om,Dc,pm;Bb=v(I,r,-1,a.s+1,1);kd=v(I,r,-1,a.s+1,1);db=v(HF,k,-1,a.s+1,3);var as=a.s,qm, -fh,bs,Zf,nj,ue,af;nj=v(HF,k,-1,as+2,3);ue=v(I,r,-1,100,1);af=5;Zf=0;ue[0]=3;nj[1]=$g;nj[2]=ah;bs=2;if(!(3>as))for(;af<ue[Zf]*ue[Zf];){fh=0;for(qm=!0;qm&&fh<=Zf&&af>=ue[fh]*ue[fh];)0==af%ue[fh]?qm=!1:++fh;if(qm){nj[++bs]=ws(af);if(bs>=as)break;Zf<ue.length-1&&(++Zf,ue[Zf]=af)}af+=2}for(t=1;t<=a.s;++t){for(wa=om=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(om*=a.f[wa]);nm=a.b[t];18==nm&&(pm=a.n[t],ld=pm.charCodeAt(0)-65+1,md=0,1<pm.length&&(md=pm.charCodeAt(1)-97),0>ld&&(ld=0),0>md&&(md=0),nm=28*ld+md); -$e=0;-2>a.z[t]?$e=1:-2==a.z[t]?$e=2:-1==a.z[t]?$e=3:1==a.z[t]?$e=4:2==a.z[t]?$e=5:2<a.z[t]&&($e=6);Dc=1;db[t]=ws(om);Dc*=126;db[t]=rs(db[t],ws(a.w[t]*Dc));Dc*=7;db[t]=rs(db[t],ws($e*Dc));Dc*=7;db[t]=rs(db[t],ws(nm*Dc));Dc*=783;db[t]=rs(db[t],ws(a.y[t]*Dc))}for(ne=0;!zF(a,Bb,db);){$r=!1;for(t=1;t<=a.s;++t)Bb[t]!=kd[t]&&(kd[t]=Bb[t],$r=!0);if($r){for(t=1;t<=a.s;++t){db[t]=Zg;for(wa=1;wa<=a.y[t];++wa)db[t]=As(db[t],nj[Bb[a.F[t][wa]]])}ne=0}else if(0<ne){for(t=1;t<=a.s;++t)db[t]=Zg;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Bb[t]==Bb[wa]){db[t]=$g;break a}}else{for(t=1;t<=a.s;++t){db[t]=Zg;for(wa=1;wa<=a.y[t];++wa)Te=a.F[t][wa],db[t]=As(db[t],ws(a.b[Te]*a.f[vF(a,t,Te)]))}ne=1}zF(a,Bb,db);for(t=1;t<=a.s;++t)db[t]=ws(kd[t]*a.s+Bb[t])}for(t=1;t<=a.s;++t)kd[t]=Bb[t];for(La=1;La<=a.s;++La)for(t=1;t<=a.s;++t)if(kd[t]==La){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[La];a.z[t]=a.z[La];a.I[t]=a.I[La];a.L[t]=a.L[La];a.y[t]=a.y[La];a.b[La]=a.b[0];a.z[La]=a.z[0]; -a.I[La]=a.I[0];a.L[La]=a.L[0];a.y[La]=a.y[0];kd[t]=kd[La];kd[La]=La;a.n[0]=a.n[t];a.n[t]=a.n[La];a.n[La]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[La];a.d[La]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[La];a.c[La]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[La];a.w[La]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Bb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Bb[a.G[t]],a.H[t]=Bb[a.H[t]],a.G[t]>a.H[t]&&(Ld=a.G[t],a.G[t]=a.H[t],a.H[t]=Ld,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){mm=lm= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<lm?(lm=a.G[wa],mm=a.H[wa],Xb=wa):a.G[wa]==lm&&a.H[wa]<mm&&(mm=a.H[wa],Xb=wa);Ld=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Ld;Ld=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Ld;Ld=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Ld;Ld=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Ld;BG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=BG}qC(a);NE(a);FF(a,H);GF(a,w,H)}else{FF(a,H);a.f=v(I,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)a.f[q]=a.r[q]}c=1;a.a=v(I,r,-1,a.s+1,1);Ac=1;a.a[1]=1;for(ca=0;;){N=0;for(q=1;q<=a.y[c];++q)if(g=a.F[c][q],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=vb[c]){zc=!0;for(K=1;K<=gc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){zc=!1;break}zc&&(++gc,o[gc]=c,n[gc]=g)}}else m[++N]=g;if(0==N){if(Ac==a.s)break;c=l[ca--]}else if(1==N)vb[m[1]]=c,c=m[1],a.a[c]=++Ac;else{l[++ca]=c;e=0;for(q=1;q<=N;++q)if(h=vF(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=vF(a,m[q],c),2==a.f[h]||3==a.f[h]){e=m[q];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++Ac}}vb=v(I,r,-1,a.s+1,1);b=v(I,r,-1,a.s+1,1);O=v(DF,k,-1,a.s+1,2);Hd=v(DF,k,-1,a.s+1,2);f=Ac=ca=0; -for(q=1;q<=a.s;++q)if(1==a.a[q]){c=q;break}a:for(;;){0<f&&(vb[c]=f);b[++Ac]=c;for(a.a[c]=0;;){N=e=0;V=a.s+1;q=1;b:for(;q<=a.y[c];++q){g=a.F[c][q];for(A=1;A<=gc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.a[g]&&(++N,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ca)break a;Hd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<N&&(l[++ca]=f,O[e]=!0)}Id=v(I,r,-1,a.t+1,1);Jd=v(I,r,-1,a.s+1,1);if(a.k.Ib){var DG=vb,DK=gc,cs,EG,gh,ve,ds,es,Ka,oj,fs;gh=v(I,r,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)gh[b[Ka]]=Ka;ds=v(DF, -k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)cs=b[Ka],EG=DG[cs],ve=vF(a,cs,EG),0!=ve&&(IF(a,ve,gh,Id,H),ds[ve]=!0);for(Ka=1;Ka<=a.t;++Ka)ds[Ka]||IF(a,Ka,gh,Id,H);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){es=fs=0;for(oj=1;oj<=a.y[Ka];++oj){ve=vF(a,Ka,a.F[Ka][oj]);if(5==a.f[ve])continue a;1==a.r[ve]&&0!=JF(a,ve,Ka)&&++fs;2==a.r[ve]&&(es=a.F[Ka][oj])}if(0!=fs)if(0<es){var ga=a,GG=Ka,bf=gh,Pc=Jd,ic=void 0,pj=void 0,Ec=void 0,we=void 0,Fc=void 0,rm=void 0,sm=void 0,tm=void 0,Md=void 0,Qc=void 0,Rc=void 0, -gs=void 0,qj=void 0,Nd=void 0,rj=void 0,xe=void 0,sj=void 0,hs=void 0,tj=void 0,ye=void 0,HG=void 0,cf=void 0,IG=void 0,is=void 0,uj=void 0,df=void 0,Rc=1,pj=GG,ic=v(I,r,-1,ga.s+1,1);for(ic[1]=GG;;){gs=!1;for(Qc=1;Qc<=ga.y[pj];++Qc)if(Ec=ga.F[pj][Qc],!(Ec==ic[1]||Ec==ic[Rc-1]))if(we=vF(ga,pj,Ec),2==ga.r[we]&&5!=ga.f[we]){pj=ic[++Rc]=Ec;gs=!0;break}if(!gs)break}if(!(0==Rc%2||2>ga.y[ic[Rc]]||3<ga.y[ic[Rc]])){df=ic[1];Fc=ic[~~((Rc+1)/2)];Md=ic[Rc];cf=ye=xe=Nd=0;is=hs=!1;for(Qc=1;Qc<=ga.y[df];++Qc)Ec= -ga.F[df][Qc],we=vF(ga,df,Ec),1!=ga.r[we]||5==ga.f[we]||(0==Nd?Nd=Ec:xe=Ec);0<bf[xe]&&bf[Nd]>bf[xe]&&(rm=Nd,Nd=xe,xe=rm);qj=Nd;0==Nd&&(qj=xe,hs=!0);for(Qc=1;Qc<=ga.y[Md];++Qc)Ec=ga.F[Md][Qc],we=vF(ga,Md,Ec),1!=ga.r[we]||5==ga.f[we]||(0==ye?ye=Ec:cf=Ec);0<bf[cf]&&bf[ye]>bf[cf]&&(rm=ye,ye=cf,cf=rm);tj=ye;0==ye&&(tj=cf,is=!0);rj=JF(ga,vF(ga,df,Nd),df);sj=JF(ga,vF(ga,df,xe),df);HG=JF(ga,vF(ga,Md,ye),Md);IG=JF(ga,vF(ga,Md,cf),Md);1<(0>rj+sj?-(rj+sj):rj+sj)||0!=HG||0!=IG?gq(ga.k,"Bad stereoinfo on allene !"): -(sm=ga.I[ic[Rc-1]]-ga.I[Md],tm=ga.L[ic[Rc-1]]-ga.L[Md],uj=Math.sqrt(sm*sm+tm*tm),0.001>uj&&(uj=0.001),0<(ga.L[tj]-ga.L[ic[Rc-1]])*(sm/uj)-(ga.I[tj]-ga.I[ic[Rc-1]])*(tm/uj)?Pc[Fc]=1:Pc[Fc]=-1,hs&&(Pc[Fc]*=-1),is&&(Pc[Fc]*=-1),qj==Nd&&0>rj&&(Pc[Fc]*=-1),qj==xe&&0>sj&&(Pc[Fc]*=-1),bf[qj]>bf[tj]&&(Pc[Fc]*=-1))}}else b:{var qb=a,Xa=Ka,js=DG,JG=gh,KG=o,LG=n,EK=DK,um=Jd,vm=void 0,Sc=void 0,ks=void 0,hh=void 0,ya=void 0,ih=void 0,od=void 0,vj=void 0,Od=void 0,Mb=void 0,da=void 0,ba=void 0,ze=void 0,wm=void 0, -Tc=void 0,F=void 0,xm=void 0,ba=v(I,r,-1,4,1),wm=v(I,r,-1,4,1),wj=void 0,Uc=void 0,ym=void 0,zm=void 0,ls=void 0,xj=void 0,xj=-1;0<js[Xa]&&(ba[++xj]=js[Xa]);for(Uc=1;Uc<=EK;++Uc)KG[Uc]==Xa&&(ba[++xj]=LG[Uc]),LG[Uc]==Xa&&(ba[++xj]=KG[Uc]);for(Uc=xj+1;Uc<qb.y[Xa];++Uc){ls=qb.s+1;ym=1;c:for(;ym<=qb.y[Xa];++ym){wj=qb.F[Xa][ym];for(zm=0;zm<Uc;++zm)if(wj==ba[zm])continue c;JG[wj]<ls&&(ls=JG[wj],ba[Uc]=wj)}}0==js[Xa]&&0<qb.w[Xa]?(ba[3]=ba[2],ba[2]=ba[1],ba[1]=ba[0],ba[0]=-1):0<qb.w[Xa]&&(ba[3]=ba[2],ba[2]= -ba[1],ba[1]=-1);for(ya=vj=ih=hh=xm=od=Mb=0;4>ya;++ya)0>=ba[ya]||(vm=vF(qb,Xa,ba[ya]),wm[ya]=JF(qb,vm,Xa),0<wm[ya]?(++Mb,xm=ba[ya],ih=ba[ya]):0>wm[ya]?(++od,hh=ba[ya],ih=ba[ya]):vj=ba[ya]);Od=Mb+od;F=v(I,r,-1,4,1);Tc=0;if(3==qb.y[Xa]){if(1==Mb&&1==od||3==Od&&0<Mb&&0<od){gq(qb.k,"Error in C3H stereospecification !");break b}ze=ba[0];1==Od?ze=ih:2==Od&&(ze=vj);da=tF(qb,Xa,ze,ba);F[0]=ih;F[1]=-1;F[2]=da[2];F[3]=da[1];0<Mb?Tc=1:Tc=-1}else if(4==qb.y[Xa])if(1==Od)da=tF(qb,Xa,ih,ba),F[0]=da[0],F[1]=da[3], -F[2]=da[2],F[3]=da[1],0<Mb?Tc=1:Tc=-1;else{ze=ba[0];1<vj&&(ze=vj);1==Mb?ze=xm:1==od&&(ze=hh);da=tF(qb,Xa,ze,ba);Sc=v(I,r,-1,4,1);for(ya=0;4>ya;++ya)vm=vF(qb,Xa,da[ya]),Sc[ya]=JF(qb,vm,Xa);if(4==Od){if(0==Mb||0==od){gq(qb.k,"Error in C4 stereospecification !");break b}if(1==Mb||1==od)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],Tc=Sc[0];else{for(ya=0;4>ya;++ya)-1==Sc[ya]&&(Sc[ya]=0);Od=2}}else if(3==Od)if(3==Mb||3==od)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0<Mb?Tc=-1:Tc=1;else{1==Mb?Mb=ks=1:od= -ks=-1;for(ya=0;4>ya;++ya)Sc[ya]==ks&&(Sc[ya]=0);Od=2}if(2==Od)if(1==Mb&&1==od)da[1]==hh?(da[1]=da[2],da[2]=da[3]):da[2]==hh&&(da[2]=da[3]),F[0]=xm,F[1]=hh,F[2]=da[2],F[3]=da[1],Tc=1;else{if(Sc[0]==Sc[1]||Sc[1]==Sc[2]){gq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Sc[0]?(F[0]=da[0],F[1]=da[2],F[2]=da[1],F[3]=da[3]):(F[0]=da[1],F[1]=da[3],F[2]=da[2],F[3]=da[0]);1<Mb?Tc=1:Tc=-1}}var kb=void 0;ba[0]==F[1]?(kb=F[0],F[0]=F[1],F[1]=kb,kb=F[2],F[2]=F[3],F[3]=kb):ba[0]==F[2]?(kb=F[2],F[2]=F[0], -F[0]=kb,kb=F[1],F[1]=F[3],F[3]=kb):ba[0]==F[3]&&(kb=F[3],F[3]=F[0],F[0]=kb,kb=F[1],F[1]=F[2],F[2]=kb);ba[1]==F[2]?(kb=F[1],F[1]=F[2],F[2]=kb,kb=F[2],F[2]=F[3],F[3]=kb):ba[1]==F[3]&&(kb=F[1],F[1]=F[3],F[3]=kb,kb=F[2],F[2]=F[3],F[3]=kb);F[2]==ba[2]?um[Xa]=1:F[2]==ba[3]?um[Xa]=-1:gq(qb.k,"Error in stereoprocessing ! - t30");um[Xa]*=Tc}}}ib=new bD;i=v(I,r,-1,a.s+1,1);for(q=1;q<=a.s;++q)i[b[q]]=q;for(q=1;q<=a.s;++q){c=b[q];O[c]&&Wm(ib.a,ua);0<vb[q]&&KF(a,c,vb[c],ib,Id);var jh=w[c],Db=void 0,yj=void 0, -kh=void 0,R=void 0,R=Lc,Db=!1;0!=a.z[c]&&(Db=!0);0!=Jd[c]&&(Db=!0);kh=-1;for(yj=1;yj<=a.x;++yj)if(a.p[yj][0]==c){kh=a.p[yj][1];break}-1<kh&&(Db=!0);a.k.Hb&&0<a.d[c]&&(Db=!0,kh=1);switch(a.b[c]){case 2:R=Ab;break;case 3:jh?R="c":R=Fb;break;case 4:jh?(R=sf,0<a.w[c]&&(Db=!0)):R=cc;break;case 5:jh?R="o":R=lc;break;case 7:jh?(R="p",0<a.w[c]&&(Db=!0)):R=nc;break;case 8:jh?R=dg:R=yc;break;case 13:jh?R=gg:R=Cc;Db=!0;break;case 6:R=Gc;Db=!0;break;case 9:R=Pb;break;case 10:R=Jb;break;case 11:R=Eb;break;case 12:R= -Vb;break;case 1:R=Tb;Db=!0;break;case 19:R=oc;Db=!0;break;case 20:R=pc;Db=!0;break;case 21:R=qc;Db=!0;break;case 22:R=rc;Db=!0;break;case 18:Db=!0,R=a.n[c],(E(R,xa)||E(R,Wc)||E(R,wb))&&(Db=!1)}Db&&(R=Mc+R,1==Jd[c]?R+=ub:-1==Jd[c]&&(R+="@@"),1==a.w[c]?R+=Tb:1<a.w[c]&&(R+=Tb+a.w[c]),0!=a.z[c]&&(0<a.z[c]?R+=za:R+=Ca,1<Ej(a.z[c])&&(R+=Ej(a.z[c]))),-1<kh&&(R+=mb+kh),R+=Oc);Wm(ib.a,R);for(A=1;A<=gc;++A)if(o[A]==c||n[A]==c)d=n[A],d==c&&(d=o[A]),i[c]<i[d]&&KF(a,o[A],n[A],ib,Id),9<A&&Wm(ib.a,"%"),Xm(ib,j+ -(new T(A)).a);Hd[c]&&Wm(ib.a,va)}return Ln(ib.a)} -function LE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)hC(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function ME(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&LE(a,c);0==a.y[d]&&LE(a,d)} -function EF(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=vF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&LE(a,c)}}}function BF(a){var b;b=a.b.length;a.F=Ar([b,7]);a.y=v(I,r,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function GF(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,r,-1,a.t+1,1);o=v(DF,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[vF(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:CF(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(DF,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function $D(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=M(L(UC((a.I[b]+a.I[c])/2))),a.M[d]=M(L(UC((a.L[b]+a.L[c])/2)))}function FF(a,b){var c;for(c=1;c<=a.t;++c)wE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function uE(a,b){var c;c=(GD(),$B)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function CF(a,b){return 2==a.r[b]?!0:!1}function wE(a,b,c){var d,e,f,g;g=1;a.a=v(I,r,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function YE(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=Ar([b+5,2]),cD(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function YB(a){var b;a.x=0;a.q=0;iF(a);for(b=1;b<=a.s;++b)a.C=b,YE(a);a.C=0} -function KE(a){var b,c;b=v(XD,k,-1,4,1);YD(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function TD(a,b){var c,d,e,f,g,i,h,l;c=v(XD,k,-1,4,1);YD(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;YD(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function gF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function OE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Mc)&&VC(c,Oc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Tb);g=Dj(c.indexOf(za),c.indexOf(Ca));if(-1<d){i=nu(c,d+1);try{a.k.x=pB(i,10)}catch(h){if(h=yi(h),y(h,73))a.k.x=0;else throw h;}a.C=b;YE(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=E(d,Fb)?3:E(d,Ab)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,yc)?8:E(d,Pb)?9:E(d,Jb)?10:E(d,Eb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Cc)?13:E(d,Gc)?6:E(d,oc)?19:E(d,pc)?20:E(d,qc)?21:E(d,rc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=DC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=DC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=DC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=DC(c,g++);for(;45==e;)--d,e=DC(c,g++)}a.z[b]=d}}} -function cC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new JB(b);try{for(;b.j=CB(b,b.a),b.j<b.i;)d=QC(pB(FB(b),10)).a,c=e=QC(pB(FB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=yi(f),y(f,73))Um(f);else throw f;}}function KF(a,b,c,d,e){b=vF(a,b,c);5!=a.f[b]&&CF(a,b)?Wm(d.a,rb):3==a.r[b]?Wm(d.a,ma):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),Wm(d.a,e)):1==e[b]?Wm(d.a,Ya):-1==e[b]&&Wm(d.a,Nc)} -function ZE(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,gq(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:gq(a.k,"Stereomarking allowed only on single and double bonds!")} -function IF(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=vF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=vF(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=vF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=vF(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,q=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))gq(a.k,"Not unique E/Z geometry !");else{i=vF(a,b,e);f=vF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=vF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function AF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=vF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(CF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function JF(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function NE(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=AF(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function aE(a){sF(this);this.k=a;this.x=this.t=this.s=0} -function 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HB(f);FB(g);FB(g);i=QC(pB(FB(g),10)).a; -for(e=1;e<=i;++e)c=QC(pB(FB(g),10)).a,this.z[c]=QC(pB(FB(g),10)).a}if(0==f.indexOf("M APO")){g=new HB(f);FB(g);FB(g);i=QC(pB(FB(g),10)).a;for(e=1;e<=i;++e)c=QC(pB(FB(g),10)).a,f=QC(pB(FB(g),10)).a,this.C=c,$(this,0),OE(this,this.s,oc+f),this.C=0}}EF(this);qC(this)}} -function pC(a,b){var c,d,e,f,g;aE.call(this,a);0==b.indexOf(ha)&&(b=b.substr(1,b.length-1));VC(b,ha)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new HB(b);d=QC(pB(FB(f),10)).a;e=QC(pB(FB(f),10)).a;for(c=1;c<=d;++c)g=FB(f),$E(this),OE(this,this.s,g),this.I[c]=(new PC(MC(FB(f)))).a,this.L[c]=-(new PC(MC(FB(f)))).a;for(c=1;c<=e;++c)if(eF(this),this.G[c]=QC(pB(FB(f),10)).a,this.H[c]=QC(pB(FB(f),10)).a,this.r[c]=QC(pB(FB(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= -1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else 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+6;e=a.Y-6;b.n&&(NP(b,!1),OP(b,PP(b,f,d,c,e)));QP(b,h+6,g+6,a.Y-12,a.Y-12,-35,-110);mN(b,h+9,g+9,2,4);mN(b,h+a.Y-10,g+9,2,4);0.04>Math.random()&&(W(b,EM),mN(b,h+10,g+18,4,4));0.96<Math.random()&&(W(b,GM),mN(b,h+a.Y-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Y-c;j=h+~~(a.Y/2);Y(b,d,g+a.Y-c,j,g+~~(a.Y/2));Y(b,h+~~(a.Y/2),g+~~(a.Y/2),e,g+a.Y-c);n=g+a.Y-c;f=~~(a.Y/24);Y(b,j-f,n,j-2*f,n);Y(b,j+f,n,j+2*f,n);W(b,HM);Y(b,d,g+c,j,g+~~(a.Y/2));Y(b,h+~~(a.Y/2),g+~~(a.Y/2),e,g+c);n=g+c;Y(b,j-f,n,j-2*f,n);Y(b,j+f, +n,j+2*f,n);W(b,DM);break;case 107:W(b,FM);mN(b,h+4,g+4,a.Y-8,a.Y-8);W(b,DM);MP(b,h+4,g+4,a.Y-8,a.Y-8);QP(b,h+6,g+6,a.Y-11,a.Y-12,-35,-110);mN(b,h+9,g+9,2,4);mN(b,h+a.Y-10,g+9,2,4);break;case 108:f=~~(a.Y/4);Y(b,h+f,g+a.Y-f,h+a.Y-f,g+f);f=~~(a.Y/2)-f;d=g+~~(2*a.Y/3);h+=~~(a.Y/2);Y(b,h,d,h+f,d);g+=~~(a.Y/3);a=h-f;Y(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);Y(b,h,g,h,g+f);break;case 113:a.Ib&&(f=~~(c/2),d=a.Y-2*c-2*f,c=h+f+c,e=g+(c-h),W(b,JM),MP(b,c,e,d,d),W(b,CM),j=h+~~(a.Y/2),a=g+~~(a.Y/2),n=c+d,o=g+f,g= +o+f,Y(b,c,g,j,o),Y(b,j,o,n,g),g=e+d+f,o=g+f,Y(b,c,g,j,o),Y(b,j,o,n,g),h+=f,n=h+f,g=e+d,Y(b,n,e,h,a),Y(b,h,a,n,g),h=c+d+f,n=h+f,Y(b,h,e,n,a),Y(b,n,a,h,g));break;case 110:RP(b,h,g,a.Y,!0);break;case 111:RP(b,h,g,a.Y,!1);break;case 109:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));Y(b,h+a.Y-c,g+~~(a.Y/2),h+a.Y-~~(3*c/2),g+~~(a.Y/2)+~~(c/2));Y(b,h+a.Y-c,g+~~(a.Y/2),h+a.Y-~~(3*c/2),g+~~(a.Y/2)-~~(c/2));break;case 102:W(b,xM);mN(b,h+3,g+5,a.Y-7,a.Y-11);W(b,DM);MP(b,h+3,g+5,a.Y-7,a.Y-11);break;case 103:W(b,eP); +a.pb&&lN(b,h+1,g+1,a.Y,a.Y,!1);W(b,DM);SP(a,b,h,g,Jh);break;case 106:W(b,EM);Y(b,h+7,g+7,h+a.Y-7,g+a.Y-7);Y(b,h+8,g+7,h+a.Y-6,g+a.Y-7);Y(b,h+7,g+a.Y-7,h+a.Y-7,g+7);Y(b,h+8,g+a.Y-7,h+a.Y-6,g+7);W(b,DM);Y(b,h+c,g+~~(a.Y/2),h+12,g+~~(a.Y/2));SP(a,b,h+6,g,ti);break;case 104:W(b,EM);Y(b,h+7,g+7,h+a.Y-7,g+a.Y-7);Y(b,h+8,g+7,h+a.Y-6,g+a.Y-7);Y(b,h+7,g+a.Y-7,h+a.Y-7,g+7);Y(b,h+8,g+a.Y-7,h+a.Y-6,g+7);W(b,DM);break;case 105:a.Nb?(W(b,IM),Y(b,h+11,g+5,h+9,g+9),Y(b,h+9,g+9,h+4,g+9),Y(b,h+4,g+9,h+8,g+12),Y(b, +h+8,g+12,h+6,g+18),Y(b,h+6,g+18,h+11,g+15),Y(b,h+12,g+5,h+14,g+9),Y(b,h+14,g+9,h+19,g+9),Y(b,h+19,g+9,h+15,g+12),Y(b,h+15,g+12,h+17,g+18),Y(b,h+17,g+18,h+12,g+15),W(b,DM)):SP(a,b,h,g,Rc);break;case 114:W(b,KM);f=a.Y-8;d=h+~~((a.Y-f)/2);c=g+~~((a.Y-f)/2);mN(b,d,c,f,f);W(b,DM);TP(a,b,h,g,xM,Do);break;case 201:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2)+2);Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2)-2);Y(b,h+a.Y-c,g+~~(a.Y/2)+2,h+a.Y-c,g+~~(a.Y/2)-2);break;case 202:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));break; +case 203:Y(b,h+c,g+~~(a.Y/2)-2,h+a.Y-c,g+~~(a.Y/2)-2);Y(b,h+c,g+~~(a.Y/2)+2,h+a.Y-c,g+~~(a.Y/2)+2);break;case 204:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));Y(b,h+c,g+~~(a.Y/2)-3,h+a.Y-c,g+~~(a.Y/2)-3);Y(b,h+c,g+~~(a.Y/2)+3,h+a.Y-c,g+~~(a.Y/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:UP(a,b,h,g+2,3);break;case 207:UP(a,b,h,g,4);break;case 208:UP(a, +b,h,g,5);break;case 209:UP(a,b,h,g,1);break;case 210:UP(a,b,h,g,6);break;case 211:UP(a,b,h,g,7);break;case 212:UP(a,b,h,g,8);break;case 213:SP(a,b,h,g,$f),a.F=new BN(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Rb||1201!=f)&&null!=iP[d]&&TP(a,b,h,g,gP[d],iP[d])} +function VP(a){var b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,W(d,eP),mN(d,0,0,c,b),a.ob?(W(d,(wM(),BM)),MP(d,-1,0,c,b-1)):(W(d,fP),Y(d,0,0,c-1-2,0),W(d,MM(eP)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),WP(d,a.X),W(d,(wM(),DM)),-1!=a.J.toLowerCase().indexOf(yn)&&W(d,EM),XP(d,a.J,10,15),YP(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function ZP(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;W(d,eP);mN(d,0,0,c,b);a.ob?(W(d,(wM(),BM)),Y(d,0,b-1,c,b-1),e=$P*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(W(d,fP),Y(d,0,0,0,b-1),Y(d,0,$P*a.Y,b-1,$P*a.Y),W(d,MM(eP)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=$P+2;++b)LP(a,d,1,b);YP(a.Ub,a.Q,0,2*a.Y+a.S)}} +function aQ(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;W(e,a.t);mN(e,0,0,c,b);d=a.db?(IN(),LN):(IN(),NN);if((IN(),JN)==(IN(),JN))d==LN?e.a=Kd:e.a=Jd;d=new VL(a.eb);(e.n=d)&&d&&(e.b=Ga+d.e+Jr);for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,w=void 0,D=void 0,G=D=r=o=void 0,J=void 0,Q=void 0,tb=o=w=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=G=u=L=j=V=V=w=L=J=q=V=L=u=da=q=J=n=Q=o=w=w=G=J=void 0,D=Q=1,n=2, +da=3;f.w&&(GP(f),DP(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(bQ(13*f.n.B*j)));cQ(f.n,j);f.n.A&&(W(g,(wM(),DM)),MP(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(W(g,(cP(),jP)[f.d[j]]),h=g,r=F(f.J[j]-o/2),V=F(f.M[j]-o/2),L=u=o,NP(h,!0),OP(h,PP(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(W(g,(cP(),jP)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&& +(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(K,s,-1,4,1),r=y(K,s,-1,4,1),V[0]=F(f.J[h]+q),r[0]=F(f.M[h]-J),V[1]=F(f.J[o]+q),r[1]=F(f.M[o]-J),V[2]=F(f.J[o]-q),r[2]=F(f.M[o]+J),V[3]=F(f.J[h]-q),r[3]=F(f.M[h]+J),o=g,h=V,NP(o,!0),OP(o,dQ(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){W(g,(wM(),DM));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&W(g,(cP(),jP)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/ +D;switch(f.s[j]){case 2:10<=f.B[j]&&W(g,HM);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));W(g,DM);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)w=L-(L-V)/ +10*h,G=u-(u-r)/10*h,Y(g,N(M(Math.round(w))),N(M(Math.round(G))),N(M(Math.round(w))),N(M(Math.round(G))));WP(g,f.n.k);o=eQ(f.n.n);J=f.e[j];h=Zd;null!=J&&(h=J);J=QN(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));W(g,HM);XP(g,h,L,q);W(g,DM);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,G=y(K,s,-1,3,1),w=y(K,s,-1,3,1),G[0]=N(M(Math.round(V+q))),w[0]=N(M(Math.round(r-J))),G[1]=N(M(Math.round(L))),w[1]=N(M(Math.round(u))),G[2]=N(M(Math.round(V-q))),w[2]=N(M(Math.round(r+ +J))),o=g,h=G,r=w,NP(o,!0),OP(o,dQ(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)w=L-(L-V)/10*h,G=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(w+q*o))),N(M(Math.round(G-J*o))),N(M(Math.round(w-q*o))),N(M(Math.round(G+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(EP,m,-1,f.t+1,1);Q=y(K,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];WP(g,f.n.k); +o=eQ(f.n.n);J=y(NE,m,1,f.t+1,0);V=y(K,s,-1,f.t+1,1);r=y(K,s,-1,f.t+1,1);n=y(fQ,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(bQ(2*f.n.B))));for(j=1;j<=f.t;++j)h=gQ(f,j),(null==h||1>h.length)&&(h=Nb),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=QN(f.n.n,h),n[j]=hQ(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],G=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(G=!1),2<Q[j]&&(G=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=gg,1<f.x[j]&& +(tb+=f.x[j])),w=l,0!=f.A[j]&&(1<Cw(f.A[j])&&(w+=Cw(f.A[j])),0<f.A[j]?w+=Ob:w+=Yb),L||!G?h=h+tb+w+l:h=w+tb+l+h,G||(q=h),J[j]=h,q=QN(f.n.n,q),w=QN(f.n.n,h),V[j]=q,r[j]=w,w=n[j]=hQ(f,u,j,q,w,o,L),L=w.c+u+1,q=w.d+o+u,W(g,f.n.t),-1==f.j&&0!=f.d[j]&&W(g,(cP(),jP)[f.d[j]]),mN(g,w.c,w.d,w.b,w.a),1==f.j?0!=f.d[j]?W(g,(cP(),jP)[f.d[j]]):W(g,(wM(),DM)):W(g,(cP(),gP)[f.b[j]]),XP(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],w=r[j],L=N(M(bQ(f.J[j]-q/2))),q=N(M(bQ(f.M[j]+~~(o/2)-1))),W(g,(wM(),HM)),XP(g,ca+f.q[h][1], +L+w,q);if(0<f.D||0<f.E)if(W(g,104==f.n.c?(wM(),EM):(wM(),KM)),0<f.D&&106!=f.n.c&&(w=n[f.D],MP(g,w.c,w.d,w.b,w.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,G=y(K,s,-1,5,1),w=y(K,s,-1,5,1),G[0]=N(M(bQ(f.J[h]+q))),G[1]=N(M(bQ(f.J[o]+q))),w[0]=N(M(bQ(f.M[h]-J))),w[1]=N(M(bQ(f.M[o]-J))),G[3]=N(M(bQ(f.J[h]-q))),G[2]=N(M(bQ(f.J[o]-q))),w[3]=N(M(bQ(f.M[h]+J))),w[2]=N(M(bQ(f.M[o]+J))),G[4]=G[0],w[4]=w[0],106!=f.n.c&&(da= 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if(!a.n.gb&&!a.n.Mb)n=a.D,Z(a,0),a.D=a.t,sT(a,j,f,h);else{a.n.Mb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){dD(a.n,If);a.n.O=9;return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[pT(a, +a.D,a.G[a.D][d])],2<d||1!=b){dD(a.n,Mf);a.n.O=9;return}b=y(EP,m,-1,2,1);qT(a,a.D,h,b);e=a.J[a.D]-b[0];g=a.M[a.D]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)VQ(a),r=f*d+1.5707963267948966,a.J[a.t]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.M[a.t]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.E){b=a.H[a.E];c=a.I[a.E];d=0;2==a.z[b]?a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]:2==a.z[c]&&(a.G[c][1]!=b?d=a.G[c][1]:d=a.G[c][2],o=b,b=c,c=o);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]); 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if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[pT(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f],1<a.s[pT(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2; +a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(K,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(bQ((a.J[b]+a.J[e])/2))),a.N[c]=N(M(bQ((a.M[b]+a.M[e])/2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]= 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rT(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=YQ(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)}function pT(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function tT(a,b,c){var d,e,f,g;e=lu;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(sF(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)sF(c[d])&&!gF(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)mF(c[d],e)&&(b[d]=g,c[d]=lu,++f);if(f==a.t)break}return g==a.t} +function GP(a){var b,c,d;b=y(EP,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{FP(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;HP(a)}} +function FP(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function QQ(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=uT(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&dD(a.n,bf);0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?dD(a.n,cf):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?dD(a.n,Ze):3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break; +case 5:case 8:case 13:2<d?dD(a.n,$e):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:dD(a.n,af);break;case 18:dD(a.n,lj)}} +function rQ(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(K,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(K,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&FQ(a,c);GP(a);dD(a.n,Wi);return 1} +function YQ(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function cR(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];HQ(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),HQ(a));4==a.s[d]&&(a.s[d]=1)}} +function oT(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function EQ(a){var b;vT(a);b=a.s.length;a.K=y(K,s,-1,b,1);a.N=y(K,s,-1,b,1);HP(a);HQ(a)} +function VQ(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(K,s,-1,c,1),IS(a.b,b,a.b.length),a.b=b,b=y(K,s,-1,c,1),IS(a.A,b,a.A.length),a.A=b,b=y(K,s,-1,c,1),IS(a.x,b,a.x.length),a.x=b,b=y(K,s,-1,c,1),IS(a.d,b,a.d.length),a.d=b,b=y(NE,m,1,c,0),IS(a.c,b,a.c.length),a.c=b,b=y(NE,m,1,c,0),IS(a.o,b,a.o.length),a.o=b,b=y(EP,m,-1,c,1),IS(a.J,b,a.J.length),a.J=b,b=y(EP,m,-1,c,1),IS(a.M,b,a.M.length),a.M=b,b=CE([c,7]),IS(a.G,b,a.G.length),a.G=b,c=y(K,s,-1,c,1),IS(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function hQ(a,b,c,d,e,f,g){var j;j=N(M(bQ(a.J[c]-d/2)));g||(j-=e-d);a=N(M(bQ(a.M[c]-~~(f/2))));return new xL(j-1-b,a-b,e+1+2*b,f+2*b)} +function bR(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(K,s,-1,b,1),IS(a.H,c,a.H.length),a.H=c,c=y(K,s,-1,b,1),IS(a.I,c,a.I.length),a.I=c,c=y(K,s,-1,b,1),IS(a.s,c,a.s.length),a.s=c,c=y(K,s,-1,b,1),IS(a.B,c,a.B.length),a.B=c,c=y(K,s,-1,b,1),IS(a.K,c,a.K.length),a.K=c,c=y(K,s,-1,b,1),IS(a.N,c,a.N.length),a.N=c,b=y(NE,m,1,b,0),IS(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function LQ(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+yc);j+=(cP(),aa);j+=Fg+new WS+ba;j+=KQ(a.t,3)+KQ(a.u,3);j+=na;g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=hR(0.055999999999999994*(a.J[e]-c),10,4)+hR(0.055999999999999994*(g-a.M[e]),10,4)+hR(0,10,4);h=gQ(a,e);1==h.length?h+=fa:2==h.length?h+=ca:3<h.length&&(h=si);j+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&& +(d=4-a.A[e]);h=ra+KQ(d,3)+ma;f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=KQ(f,3):h+=ja;j+=h+ka}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:wT(a,e)&&(g=2),c=KQ(a.H[e],3)+KQ(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=KQ(a.I[e],3)+KQ(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=KQ(a.I[e],3)+KQ(a.H[e],3)),j+=c+KQ(g,3)+KQ(d,3)+la;for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+=Zg+KQ(e,4)+KQ(a.A[e],4)+aa);return j+=ah} +function jR(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,w,D,G,J,Q,tb,V,L,da,Ec,kg,Bb,Od,Pd,Qd,nb,Fc;r=y(K,s,-1,a.t+10,1);q=y(K,s,-1,a.t+10,1);n=y(K,s,-1,a.t+1,1);o=y(K,s,-1,7,1);Bb=y(K,s,-1,a.t+1,1);w=y(xT,m,-1,a.t+1,2);D=y(xT,m,-1,a.u+1,2);da=0;if(0==a.t)return l;rQ(a,!0);kg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){kg=!1;break}if(a.n.s&&kg){yT(a);cR(a);zT(a,D);AT(a,w,D);var Hb,ud,hf,ac,xe,vd,wd,fb,uI,Ud,v,ya,Nm,Om,Es,pf,Pa,Pm,Qm,Ic,Rm;Hb=y(K,s,-1,a.t+1,1);ud=y(K,s,-1,a.t+1,1);fb=y(BT,m,-1,a.t+1,3);var Fs=a.t,Sm, +vh,Gs,wg,Hj,Fe,qf;Hj=y(BT,m,-1,Fs+2,3);Fe=y(K,s,-1,100,1);qf=5;wg=0;Fe[0]=3;Hj[1]=nu;Hj[2]=ou;Gs=2;if(!(3>Fs))for(;qf<Fe[wg]*Fe[wg];){vh=0;for(Sm=!0;Sm&&vh<=wg&&qf>=Fe[vh]*Fe[vh];)0==qf%Fe[vh]?Sm=!1:++vh;if(Sm){Hj[++Gs]=pF(qf);if(Gs>=Fs)break;wg<Fe.length-1&&(++wg,Fe[wg]=qf)}qf+=2}for(v=1;v<=a.t;++v){for(ya=Qm=1;ya<=a.u;++ya)(a.H[ya]==v||a.I[ya]==v)&&(Qm*=a.f[ya]);Pm=a.b[v];18==Pm&&(Rm=a.o[v],vd=Rm.charCodeAt(0)-65+1,wd=0,1<Rm.length&&(wd=Rm.charCodeAt(1)-97),0>vd&&(vd=0),0>wd&&(wd=0),Pm=28*vd+wd); +pf=0;-2>a.A[v]?pf=1:-2==a.A[v]?pf=2:-1==a.A[v]?pf=3:1==a.A[v]?pf=4:2==a.A[v]?pf=5:2<a.A[v]&&(pf=6);Ic=1;fb[v]=pF(Qm);Ic*=126;fb[v]=kF(fb[v],pF(a.x[v]*Ic));Ic*=7;fb[v]=kF(fb[v],pF(pf*Ic));Ic*=7;fb[v]=kF(fb[v],pF(Pm*Ic));Ic*=783;fb[v]=kF(fb[v],pF(a.z[v]*Ic))}for(xe=0;!tT(a,Hb,fb);){Es=!1;for(v=1;v<=a.t;++v)Hb[v]!=ud[v]&&(ud[v]=Hb[v],Es=!0);if(Es){for(v=1;v<=a.t;++v){fb[v]=mu;for(ya=1;ya<=a.z[v];++ya)fb[v]=tF(fb[v],Hj[Hb[a.G[v][ya]]])}xe=0}else if(0<xe){for(v=1;v<=a.t;++v)fb[v]=mu;v=1;a:for(;v<=a.t- +1;++v)for(ya=v+1;ya<=a.t;++ya)if(Hb[v]==Hb[ya]){fb[v]=nu;break a}}else{for(v=1;v<=a.t;++v){fb[v]=mu;for(ya=1;ya<=a.z[v];++ya)hf=a.G[v][ya],fb[v]=tF(fb[v],pF(a.b[hf]*a.f[pT(a,v,hf)]))}xe=1}tT(a,Hb,fb);for(v=1;v<=a.t;++v)fb[v]=pF(ud[v]*a.t+Hb[v])}for(v=1;v<=a.t;++v)ud[v]=Hb[v];for(Pa=1;Pa<=a.t;++Pa)for(v=1;v<=a.t;++v)if(ud[v]==Pa){a.b[0]=a.b[v];a.A[0]=a.A[v];a.J[0]=a.J[v];a.M[0]=a.M[v];a.z[0]=a.z[v];a.b[v]=a.b[Pa];a.A[v]=a.A[Pa];a.J[v]=a.J[Pa];a.M[v]=a.M[Pa];a.z[v]=a.z[Pa];a.b[Pa]=a.b[0];a.A[Pa]=a.A[0]; +a.J[Pa]=a.J[0];a.M[Pa]=a.M[0];a.z[Pa]=a.z[0];ud[v]=ud[Pa];ud[Pa]=Pa;a.o[0]=a.o[v];a.o[v]=a.o[Pa];a.o[Pa]=a.o[0];a.d[0]=a.d[v];a.d[v]=a.d[Pa];a.d[Pa]=a.d[0];a.c[0]=a.c[v];a.c[v]=a.c[Pa];a.c[Pa]=a.c[0];a.x[0]=a.x[v];a.x[v]=a.x[Pa];a.x[Pa]=a.x[0];break}for(v=1;v<=a.y;++v)a.q[v][0]=Hb[a.q[v][0]];for(v=1;v<=a.u;++v)a.H[v]=Hb[a.H[v]],a.I[v]=Hb[a.I[v]],a.H[v]>a.I[v]&&(Ud=a.H[v],a.H[v]=a.I[v],a.I[v]=Ud,1==a.B[v]?a.B[v]=3:2==a.B[v]?a.B[v]=4:3==a.B[v]?a.B[v]=1:4==a.B[v]&&(a.B[v]=2));for(v=1;v<a.u;++v){Om=Nm= +a.t;ac=0;for(ya=v;ya<=a.u;++ya)a.H[ya]<Nm?(Nm=a.H[ya],Om=a.I[ya],ac=ya):a.H[ya]==Nm&&a.I[ya]<Om&&(Om=a.I[ya],ac=ya);Ud=a.H[v];a.H[v]=a.H[ac];a.H[ac]=Ud;Ud=a.I[v];a.I[v]=a.I[ac];a.I[ac]=Ud;Ud=a.s[v];a.s[v]=a.s[ac];a.s[ac]=Ud;Ud=a.B[v];a.B[v]=a.B[ac];a.B[ac]=Ud;uI=a.e[v];a.e[v]=a.e[ac];a.e[ac]=uI}EQ(a);HQ(a);zT(a,D);AT(a,w,D)}else{zT(a,D);a.f=y(K,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(K,s,-1,a.t+1,1);Fc=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=Bb[c]){Ec=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Fc==a.t)break;c=n[V--]}else if(1==L)Bb[o[1]]=c,c=o[1],a.a[c]=++Fc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=pT(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=pT(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);Bb[e]=c;c=e;a.a[e]=++Fc}}Bb=y(K,s,-1,a.t+1,1);b=y(K,s,-1,a.t+1,1);Q=y(xT,m,-1,a.t+1,2);Od=y(xT,m,-1,a.t+1,2);f=Fc=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(Bb[c]=f);b[++Fc]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(G=1;G<=da;++G)if(r[G]==g&&q[G]==c||r[G]==c&&q[G]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Od[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Pd=y(K,s,-1,a.u+1,1);Qd=y(K,s,-1,a.t+1,1);if(a.n.Ob){var wI=Bb,uY=da,Hs,xI,wh,Ge,Is,Js,Ma,Ij,Ks;wh=y(K,s,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)wh[b[Ma]]=Ma;Is=y(xT,m,-1, +a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Hs=b[Ma],xI=wI[Hs],Ge=pT(a,Hs,xI),0!=Ge&&(CT(a,Ge,wh,Pd,D),Is[Ge]=!0);for(Ma=1;Ma<=a.u;++Ma)Is[Ma]||CT(a,Ma,wh,Pd,D);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Js=Ks=0;for(Ij=1;Ij<=a.z[Ma];++Ij){Ge=pT(a,Ma,a.G[Ma][Ij]);if(5==a.f[Ge])continue a;1==a.s[Ge]&&0!=DT(a,Ge,Ma)&&++Ks;2==a.s[Ge]&&(Js=a.G[Ma][Ij])}if(0!=Ks)if(0<Js){var ia=a,zI=Ma,rf=wh,Yc=Qd,mc=void 0,Jj=void 0,Jc=void 0,He=void 0,Kc=void 0,Tm=void 0,Um=void 0,Vm=void 0,Vd=void 0,Zc=void 0,$c=void 0, +Ls=void 0,Kj=void 0,Wd=void 0,Lj=void 0,Ie=void 0,Mj=void 0,Ms=void 0,Nj=void 0,Je=void 0,AI=void 0,sf=void 0,BI=void 0,Ns=void 0,Oj=void 0,tf=void 0,$c=1,Jj=zI,mc=y(K,s,-1,ia.t+1,1);for(mc[1]=zI;;){Ls=!1;for(Zc=1;Zc<=ia.z[Jj];++Zc)if(Jc=ia.G[Jj][Zc],!(Jc==mc[1]||Jc==mc[$c-1]))if(He=pT(ia,Jj,Jc),2==ia.s[He]&&5!=ia.f[He]){Jj=mc[++$c]=Jc;Ls=!0;break}if(!Ls)break}if(!(0==$c%2||2>ia.z[mc[$c]]||3<ia.z[mc[$c]])){tf=mc[1];Kc=mc[~~(($c+1)/2)];Vd=mc[$c];sf=Je=Ie=Wd=0;Ns=Ms=!1;for(Zc=1;Zc<=ia.z[tf];++Zc)Jc= +ia.G[tf][Zc],He=pT(ia,tf,Jc),1!=ia.s[He]||5==ia.f[He]||(0==Wd?Wd=Jc:Ie=Jc);0<rf[Ie]&&rf[Wd]>rf[Ie]&&(Tm=Wd,Wd=Ie,Ie=Tm);Kj=Wd;0==Wd&&(Kj=Ie,Ms=!0);for(Zc=1;Zc<=ia.z[Vd];++Zc)Jc=ia.G[Vd][Zc],He=pT(ia,Vd,Jc),1!=ia.s[He]||5==ia.f[He]||(0==Je?Je=Jc:sf=Jc);0<rf[sf]&&rf[Je]>rf[sf]&&(Tm=Je,Je=sf,sf=Tm);Nj=Je;0==Je&&(Nj=sf,Ns=!0);Lj=DT(ia,pT(ia,tf,Wd),tf);Mj=DT(ia,pT(ia,tf,Ie),tf);AI=DT(ia,pT(ia,Vd,Je),Vd);BI=DT(ia,pT(ia,Vd,sf),Vd);1<(0>Lj+Mj?-(Lj+Mj):Lj+Mj)||0!=AI||0!=BI?dD(ia.n,ve):(Um=ia.J[mc[$c-1]]-ia.J[Vd], 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if(3==Xd)if(3==Sb||3==yd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Sb?bd=-1:bd=1;else{1==Sb?Sb=Os=1:yd=Os=-1;for(Ba=0;4>Ba;++Ba)ad[Ba]== +Os&&(ad[Ba]=0);Xd=2}if(2==Xd)if(1==Sb&&1==yd)ga[1]==xh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==xh&&(ga[2]=ga[3]),oa[0]=Zm,oa[1]=xh,oa[2]=ga[2],oa[3]=ga[1],bd=1;else{if(ad[0]==ad[1]||ad[1]==ad[2]){dD(nc.n,Uf);break b}0!=ad[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Sb?bd=1:bd=-1}}var X=oa,Sj=Jb,pb=void 0;Sj[0]==X[1]?(pb=X[0],X[0]=X[1],X[1]=pb,pb=X[2],X[2]=X[3],X[3]=pb):Sj[0]==X[2]?(pb=X[2],X[2]=X[0],X[0]=pb,pb=X[1],X[1]=X[3],X[3]=pb):Sj[0]==X[3]&& +(pb=X[3],X[3]=X[0],X[0]=pb,pb=X[1],X[1]=X[2],X[2]=pb);Sj[1]==X[2]?(pb=X[1],X[1]=X[2],X[2]=pb,pb=X[2],X[2]=X[3],X[3]=pb):Sj[1]==X[3]&&(pb=X[1],X[1]=X[3],X[3]=pb,pb=X[2],X[2]=X[3],X[3]=pb);oa[2]==Jb[2]?Wm[oc]=1:oa[2]==Jb[3]?Wm[oc]=-1:dD(nc.n,Vf);Wm[oc]*=bd}}}nb=new HS;j=y(K,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u];Q[c]&&Fz(nb.a,Cb);0<Bb[u]&&ET(a,c,Bb[c],nb,Pd);var Ah=w[c],Lb=void 0,Tj=void 0,Bh=void 0,T=void 0,T=vj,Lb=!1;0!=a.A[c]&&(Lb=!0);0!=Qd[c]&&(Lb=!0);Bh=-1;for(Tj= +1;Tj<=a.y;++Tj)if(a.q[Tj][0]==c){Bh=a.q[Tj][1];break}-1<Bh&&(Lb=!0);a.n.Nb&&0<a.d[c]&&(Lb=!0,Bh=1);switch(a.b[c]){case 2:T=se;break;case 3:Ah?T=lm:T=De;break;case 4:Ah?(T=dq,0<a.x[c]&&(Lb=!0)):T=Gh;break;case 5:Ah?T=Iq:T=ai;break;case 7:Ah?(T=or,0<a.x[c]&&(Lb=!0)):T=gi;break;case 8:Ah?T=xs:T=Ii;break;case 13:Ah?T=Ss:T=Pi;Lb=!0;break;case 6:T=Ui;Lb=!0;break;case 9:T=Xf;break;case 10:T=df;break;case 11:T=Be;break;case 12:T=pg;break;case 1:T=gg;Lb=!0;break;case 19:T=ti;Lb=!0;break;case 20:T=ui;Lb=!0; +break;case 21:T=vi;Lb=!0;break;case 22:T=wi;Lb=!0;break;case 18:Lb=!0,T=a.o[c],(H(T,Nb)||H(T,rl)||H(T,be))&&(Lb=!1)}Lb&&(T=xj+T,1==Qd[c]?T+=$d:-1==Qd[c]&&(T+=ae),1==a.x[c]?T+=gg:1<a.x[c]&&(T+=gg+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=Ob:T+=Yb,1<Cw(a.A[c])&&(T+=Cw(a.A[c]))),-1<Bh&&(T+=od+Bh),T+=hl);Fz(nb.a,T);for(G=1;G<=da;++G)if(r[G]==c||q[G]==c)d=q[G],d==c&&(d=r[G]),j[c]<j[d]&&ET(a,r[G],q[G],nb,Pd),9<G&&Fz(nb.a,lb),Gz(nb,l+(new S(G)).a);Od[c]&&Fz(nb.a,Fb)}return tA(nb.a)} +function iR(a){a=new rP(a);EQ(a);return a} +function FQ(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)IP(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function GQ(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.e[e]=a.e[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&FQ(a,c);0==a.z[d]&&FQ(a,d)} +function yT(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=pT(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&FQ(a,c)}}}function vT(a){var b;b=a.b.length;a.G=CE([b,7]);a.z=y(K,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function AT(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(K,s,-1,a.u+1,1);r=y(xT,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[pT(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(be)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(xT,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= +a.H[h];g=a.I[h];e=y(xT,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]=db),4==a.b[f]&&(a.b[f]=18,a.o[f]=bb),8==a.b[f]&&(a.b[f]=18,a.o[f]=Za));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:wT(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j],g= +a.I[j],r[f]&&r[g])){d=y(xT,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function HP(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(bQ((a.J[b]+a.J[c])/2))),a.N[d]=N(M(bQ((a.M[b]+a.M[c])/2)))}function zT(a,b){var c;for(c=1;c<=a.u;++c)iQ(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0} +function gQ(a,b){var c;c=(cP(),iP)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function wT(a,b){return 2==a.s[b]?!0:!1}function iQ(a,b,c){var d,e,f,g;g=1;a.a=y(K,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function TQ(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=CE([b+5,2]),IS(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function CQ(a){var b;a.y=0;a.r=0;jR(a);for(b=1;b<=a.t;++b)a.D=b,TQ(a);a.D=0} +function DQ(a){var b,c;b=y(EP,m,-1,4,1);FP(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function yP(a,b){var c,d,e,f,g,j,h,n;c=y(EP,m,-1,4,1);FP(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;FP(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function fR(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function JQ(a,b,c){var d,e,f,g,j;if(0==c.indexOf(xj)&&BS(c,hl))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Pb)&&(f=!0);-1<c.indexOf(rd)&&(f=!0);-1<c.indexOf(Wa)&&(f=!0);-1<c.indexOf(Ia)&&(f=!0);d=c.indexOf(od);e=c.indexOf(gg);g=Bw(c.indexOf(Ob),c.indexOf(Yb));if(-1<d){j=eH(c,d+1);try{a.n.y=BO(j,10)}catch(h){if(h=Jv(h),A(h,78))a.n.y=0;else throw h;}a.D=b;TQ(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=H(d,De)?3:H(d,se)?2:H(d,Gh)?4:H(d,ai)?5:H(d,gi)?7:H(d,Ii)?8:H(d,Xf)?9:H(d,df)?10:H(d,Be)?11:H(d,pg)?12:H(d,gg)?1:H(d,Pi)?13:H(d,Ui)?6:H(d,ti)?19:H(d,ui)?20:H(d,vi)?21:H(d,wi)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=AS(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=AS(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=AS(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=AS(c,g++);for(;45==e;)--d,e=AS(c,g++)}a.A[b]=d}}} +function qQ(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new YO(b);try{for(;b.j=RO(b,b.a),b.j<b.i;)d=oQ(BO(UO(b),10)).a,c=e=oQ(BO(UO(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Jv(f),A(f,78))Dz(f);else throw f;}}function ET(a,b,c,d,e){b=pT(a,b,c);5!=a.f[b]&&wT(a,b)?Fz(d.a,Sd):3==a.s[b]?Fz(d.a,Wa):9==a.s[b]?(e=Zd,a=a.e[b],null!=a&&(e=a),Fz(d.a,e)):1==e[b]?Fz(d.a,Cc):-1==e[b]&&Fz(d.a,Aj)} +function UQ(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,dD(a.n,Zi);else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:dD(a.n,Yi)} +function CT(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=pT(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=pT(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, 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204:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));Y(b,h+c,g+~~(a.Y/2)-3,h+a.Y-c,g+~~(a.Y/2)-3);Y(b,h+c,g+~~(a.Y/2)+3,h+a.Y-c,g+~~(a.Y/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:rD(a,b,h,g+2,3);break;case 207:rD(a,b,h,g,4);break; +case 208:rD(a,b,h,g,5);break;case 209:rD(a,b,h,g,1);break;case 210:rD(a,b,h,g,6);break;case 211:rD(a,b,h,g,7);break;case 212:rD(a,b,h,g,8);break;case 213:pD(a,b,h,g,"FG"),a.F=new YA(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Rb||1201!=f)&&null!=GC[d]&&qD(a,b,h,g,EC[d],GC[d])} +function sD(a){var b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,X(d,CC),JA(d,0,0,c,b),a.ob?(X(d,(Tz(),Yz)),jD(d,-1,0,c,b-1)):(X(d,DC),Y(d,0,0,c-1-2,0),X(d,iA(CC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),tD(d,a.X),X(d,(Tz(),$z)),-1!=a.J.toLowerCase().indexOf(he)&&X(d,aA),uD(d,a.J,10,15),vD(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function wD(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;X(d,CC);JA(d,0,0,c,b);a.ob?(X(d,(Tz(),Yz)),Y(d,0,b-1,c,b-1),e=xD*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,DC),Y(d,0,0,0,b-1),Y(d,0,xD*a.Y,b-1,xD*a.Y),X(d,iA(CC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=xD+2;++b)iD(a,d,1,b);vD(a.Ub,a.Q,0,2*a.Y+a.S)}} +function yD(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;X(e,a.t);JA(e,0,0,c,b);d=a.db?(fB(),iB):(fB(),kB);if((fB(),gB)==(fB(),gB))d==iB?e.a=mb:e.a=lb;d=new rz(a.eb);(e.n=d)&&d&&(e.b=' strokeweight="'+d.e+'px" ');for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,G=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=G=u=L=j=V=V=v=L=J=q=V=L=u=da=q=J=n=Q=o=v=v=G= +J=void 0,D=Q=1,n=2,da=3;f.w&&(dD(f),aD(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(zD(13*f.n.B*j)));AD(f.n,j);f.n.A&&(X(g,(Tz(),$z)),jD(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(X(g,(AC(),HC)[f.d[j]]),h=g,r=K(f.J[j]-o/2),V=K(f.M[j]-o/2),L=u=o,kD(h,!0),lD(h,mD(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(X(g,(AC(),HC)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.J[h]+q),r[0]=K(f.M[h]-J),V[1]=K(f.J[o]+q),r[1]=K(f.M[o]-J),V[2]=K(f.J[o]-q),r[2]=K(f.M[o]+J),V[3]=K(f.J[h]-q),r[3]=K(f.M[h]+J),o=g,h=V,kD(o,!0),lD(o,BD(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){X(g,(Tz(),$z));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&X(g,(AC(),HC)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D= +1),Q/=D,D=J/D;switch(f.s[j]){case 2:10<=f.B[j]&&X(g,dA);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,$z);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,G=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(G))),N(M(Math.round(v))),N(M(Math.round(G))));tD(g,f.n.k);o=CD(f.n.n);J=f.e[j];h=rb;null!=J&&(h=J);J=nB(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,dA);uD(g,h,L,q);X(g,$z);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,G=y(I,s,-1,3,1),v=y(I,s,-1,3,1),G[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),G[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),G[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=G,r=v,kD(o,!0),lD(o,BD(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,G=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(G-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(G+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(bD,m,-1,f.t+1,1);Q=y(I,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];tD(g,f.n.k); +o=CD(f.n.n);J=y(Gs,m,1,f.t+1,0);V=y(I,s,-1,f.t+1,1);r=y(I,s,-1,f.t+1,1);n=y(DD,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(zD(2*f.n.B))));for(j=1;j<=f.t;++j)h=ED(f,j),(null==h||1>h.length)&&(h=ta),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=nB(f.n.n,h),n[j]=FD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],G=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(G=!1),2<Q[j]&&(G=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=Ub,1<f.x[j]&& +(tb+=f.x[j])),v=l,0!=f.A[j]&&(1<$j(f.A[j])&&(v+=$j(f.A[j])),0<f.A[j]?v+=ua:v+=xa),L||!G?h=h+tb+v+l:h=v+tb+l+h,G||(q=h),J[j]=h,q=nB(f.n.n,q),v=nB(f.n.n,h),V[j]=q,r[j]=v,v=n[j]=FD(f,u,j,q,v,o,L),L=v.c+u+1,q=v.d+o+u,X(g,f.n.t),-1==f.j&&0!=f.d[j]&&X(g,(AC(),HC)[f.d[j]]),JA(g,v.c,v.d,v.b,v.a),1==f.j?0!=f.d[j]?X(g,(AC(),HC)[f.d[j]]):X(g,(Tz(),$z)):X(g,(AC(),EC)[f.b[j]]),uD(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],v=r[j],L=N(M(zD(f.J[j]-q/2))),q=N(M(zD(f.M[j]+~~(o/2)-1))),X(g,(Tz(),dA)),uD(g,ba+f.q[h][1], +L+v,q);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Tz(),aA):(Tz(),gA)),0<f.D&&106!=f.n.c&&(v=n[f.D],jD(g,v.c,v.d,v.b,v.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,G=y(I,s,-1,5,1),v=y(I,s,-1,5,1),G[0]=N(M(zD(f.J[h]+q))),G[1]=N(M(zD(f.J[o]+q))),v[0]=N(M(zD(f.M[h]-J))),v[1]=N(M(zD(f.M[o]-J))),G[3]=N(M(zD(f.J[h]-q))),G[2]=N(M(zD(f.J[o]-q))),v[3]=N(M(zD(f.M[h]+J))),v[2]=N(M(zD(f.M[o]+J))),G[4]=G[0],v[4]=v[0],106!=f.n.c&&(da= +g,j=G,Q=v,da.n&&(kD(da,!1),lD(da,BD(da,j,Q,5,!0)))),106==f.n.c&&GD(f,f.H[f.E],f.I[f.E]))){da=0;for(j=1;j<=f.t;++j)0<f.a[j]&&++da;if(da>~~(f.t/2))for(j=1;j<=f.t;++j)0<f.a[j]?f.a[j]=0:f.a[j]=1;X(g,(Tz(),aA));for(j=1;j<=f.t;++j)0<f.a[j]&&(v=n[j],jD(g,v.c,v.d,v.b,v.a))}}}a.z||(a.ob?(X(e,(Tz(),Yz)),Y(e,c-1,0,c-1,b-1)):(X(e,iA(CC)),Y(e,c-1,0,c-1,b-1),X(e,CC),Y(e,c-2,0,c-2,b-1),X(e,DC),Y(e,c-3,0,c-3,b-1)));a.Fb&&(d=~~((c-48)/2),X(e,(Tz(),dA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new vA(Vb,0,13),a.W=new mB(a.T),null!=a.bb&&(d=nB(a.W,a.bb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Tz(),$z)),tD(e,a.T),uD(e,a.bb,c,b)));vD(a.Ub,a.cb,a.Y,2*a.Y+a.S)}} +function rD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Y/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.n&&(kD(b,!1),lD(b,BD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function HD(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;X(d,CC);JA(d,0,0,b,c);a.ob?(X(d,(Tz(),Yz)),c=14*(a.Y+a.S),jD(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,iA(CC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,DC),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)iD(a,d,b,1),iD(a,d,b,2);a.c=c;vD(a.Ub,a.Qb,0,0)}} +function oD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);nD(a,b,c+o-j,f,d-4-j-1,e,h)} +function ID(a,b,c){var d,e,f,g,j,h;JD(a,c);if(0==b.indexOf("$RXN")){a.Fb=!0;a.jb=!0;j=KD(b);b=new uC(b,j,!0);e=l;for(d=1;5>=d;++d)e=LD(b,j);d=MD($B(co(e.substr(0,3)),10)).a;g=MD($B(co(e.substr(3,3)),10)).a;LD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=LD(b,j),null==h||F(h,"$MOL"));)f+=h+j;a.fb[++a.ub]=new ND(a,f)}aD(a,1,d,1);aD(a,d+1,d+g,3)}else{a.Fb=!1;a.Z=new ND(a,b);if(!a.Z||0==a.Z.t)return a.kb=!0,a.J="ERROR - problems in reading/processing MOL input",YC(a),!1;null!=a.i&&a.Z&&OD(a.Z,a.i,!0);null!=a.j&& +a.Z&&OD(a.Z,a.j,!1);j=PD(a.Z,!1);if(1==j)a.fb[++a.ub]=a.Z;else{a.jb=!0;for(e=1;e<=j;++e)a.fb[++a.ub]=new QD(a,a.Z,e)}a.e=1;a.Z=a.fb[a.e];aD(a,1,j,0)}c&&YC(a);return!0}function Kq(a,b){a.kb=!0;a.J=b}function AD(a,b){100>b&&(!JC[b]&&(JC[b]=new vA(Vb,0,b)),!LC[b]&&os(LC,b,new mB(JC[b])),a.k=JC[b],a.n=LC[b])} +function Oq(a,b){var c,d;if(0==b)return!1;XC(a);c=a.c;a.c=b;if(300>=b)switch(a.nb=!0,a.lb=!0,b){case 102:fD(a);break;case 110:a.mb=!0;a.c=c;a.$.a!=a.$.b&&a.$.a.b!=a.$.b?a.f&&(++a.ub,a.e=a.ub,a.f=!1):(a.kb=!0,a.J="No more undo");if(!(a.$.a!=a.$.b&&a.$.a.b!=a.$.b))break;RD(a,SD(a.$));a.mb=!0;break;case 111:a.c=c;if(a.$.a.c)a.f&&(++a.ub,a.e=a.ub,a.f=!1);else{a.kb=!0;a.J="No more redo";break}if(!a.$.a.c)break;d=a.$;if(!d.a.c)throw new $u("Cannot redo. Index is out of range.");if(!d.a.c)throw new $u(Yb); +d.a=d.a.c;RD(a,d.a.a);a.mb=!0;break;case 152:a.c=c;d=a.Hb;d.a<d.c-1?(++d.a,d=Vt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Kq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=TD(d),UD(a,d,!1,!0),null!=a.sb&&wC(a.sb,null));break;case 151:a.c=c;d=a.Hb;0<d.a?(--d.a,d=Vt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Kq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=TD(d),UD(a,d,!1,!0),null!=a.sb&&wC(a.sb,null));break;case 101:a.Lb&&VD(a.Lb);a.Lb=new WD(1,a);a.c=c;break;case 107:!a.Db?a.Db=new XD(a):a.Db.gc.c.$?YD(a.Db.gc.c):ZD(a.Db);break;case 114:a.b&& +VD(a.b);a.b=new WD(0,a);a.c=c;break;case 103:a.mb=!0;a.pb=!0;a.c=c;break;case 105:a.mb=!0;a.q&&a.gb&&(a.gb=!1,$D(a.Z),a.c=c);a.y=1;break;case 109:a.c=c;d=aE(a.Z);if(2==d){a.kb=!0;a.J="Copying the agent not possible !";break}d=y(bD,m,-1,4,1);cD(a.Z,d);a.mb=!0;a.Z=new PC(a.Z);d=K(~~((a.C.b-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;bE(a.Z);a.fb[++a.ub]=a.Z;a.e=a.ub;break;case 104:0<a.Z.D?(a.mb=!0,cE(a.Z,a.Z.D),a.Z.D=0,ZC(a)):0<a.Z.E&&(a.mb=!0,dE(a.Z,a.Z.E),a.Z.E=0,ZC(a));eE(a.Z);break;case 213:a.c= +c;if(!a.E){var e,f,g,j;j=new cB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new VA(c),aB(j,g),g.c=c,mz(g.d,a);ky(a,j);a.E=j}bB(a.E,a,a.F.a,a.F.b)}else{a.lb=!0;a.nb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(VD(a.o),a.o=null);0==a.Z.D&&(a.o=new WD(2,a));a.d=18;break;case 1301:a.d=19;break;case 1302:a.d= +20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.mb=!0,a.d!=a.Z.b[a.Z.D]&&18!=a.d&&(a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,ZC(a)),18==a.d&&(d=jo((Lq(),Mq).gc.a.gb,bh),fE(a.Z,a.Z.D,d),ZC(a)),eE(a.Z))}YC(a);return!0} +function Hq(a){var b,c,d;d=TC(a);c=l;if(a.Fb){var e,f,g;g=is([4,a.ub+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.ub;++b)aE(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(gE(g[1][0],3)+gE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ja+hE(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ja+hE(a.fb[g[3][b]],d)}else 1<a.ub&&(a.Z=new iE(a,a.fb,a.ub)),c=hE(a.Z,d),1<a.ub&&(a.Z=a.fb[a.e]);return c} +function jE(a,b,c,d){var e;e=c;var f=d,g,j;(g=kE(b),j=0!=(b.e&2),g||j)?(a.Fb?bB((!a.w&&(a.w=hD(a,!0)),a.w),a,e,f):bB((!a.v&&(a.v=hD(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.kb=!1;a.Sb=c-a.Y;a.Tb=d-(2*a.Y+a.S);a.kb=!0;a.J=l;a.gb=lE(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;14>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=xD+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Mb=!0,a.kb=!0,a.J="Next ring will be added as spiro",YC(a), +!0;if(113==d)if(a.Ib)a.kb=!0,a.J="Move one atom",YC(a);else return!0;if(!a.Rb&&1201==d||!a.Cb&&107==d||!a.Ob&&201==d||!a.jb&&103==d||!a.tb&&!a.q&&105==d||!a.Fb&&109==d||214==d)return!1;e=Oq(a,d)}else{if(d>a.C.a-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)cE(a.Z,a.Z.D),a.Z.D=0,ZC(a);else{if(106==a.c)return!0;if(108==a.c)mE(a.Z,a.Z.D,0),ZC(a);else if(157==a.c)mE(a.Z,a.Z.D,1),ZC(a);else if(158==a.c)mE(a.Z,a.Z.D,-1),ZC(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O= +1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.i[1]=a.Z.t,a.Z.i[0]=a.Z.D,a.Z.E=0):ZC(a);else if(206<=a.c&&229>=a.c)a.O=2,nE(a.Z),ZC(a);else if(230==a.c)a.O=3,ZC(a);else if(233<=a.c&&262>a.c)oE(a.Z,!1),ZC(a),a.O=3;else if(107==a.c){if(a.Db.b)return!0;fE(a.Z,a.Z.D,jo(a.Db.e.gc.a.gb,bh));a.Z.k=!0;ZC(a)}else if(105==a.c)pE(a.Z),ZC(a);else if(113!=a.c)if(300<a.c){if(a.d!=a.Z.b[a.Z.D]||18==a.d)a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=jo((Lq(),Mq).gc.a.gb,bh),1>d.length&&(d=Qc),fE(a.Z,a.Z.D, +d)),ZC(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,nE(a.Z),ZC(a);else if(0<a.Z.E)if(104==a.c)dE(a.Z,a.Z.E),a.Z.E=0,ZC(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.a[d.H[c]]&&0<d.a[d.I[c]])Kq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;cE(d,c);d.a[c]=0}a.Z.E=0;ZC(a)}else if(201==a.c)qE(a.Z,a.Z.E),ZC(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),ZC(a),a.Z.B[a.Z.E]= +0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,ZC(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,ZC(a);else if(206<=a.c&&229>=a.c)a.O=2,nE(a.Z),ZC(a);else if(107==a.c){if(!a.Db.b)return!0;d=jo(a.Db.e.gc.a.gb,bh);a.Z.s[a.Z.E]=9;a.Z.e[a.Z.E]=d;ZC(a)}else 105==a.c?(a.kb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.ub||a.pb){if(201>=a.c)return!1;++a.ub;a.e=a.ub;a.fb[a.ub]=new gD(a);a.Z=a.fb[a.ub];a.pb=!1;202<=a.c&&204>=a.c||205==a.c?(rE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D= +1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.i[0]=1,a.Z.i[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,nE(a.Z)):300<a.c?(rE(a.Z),a.Z.b[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=jo((Lq(),Mq).gc.a.gb,bh),1>d.length&&(d=Qc),fE(a.Z,1,d))):230==a.c?sE(a,null,!0):233<=a.c&&262>a.c?(rE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,oE(a.Z,!0)):MB();ZC(a)}else e=!1;e&&(eE(a.Z),a.lb=!1,a.nb=!1,a.mb=!0,YC(a))}return e} +function tE(a,b,c,d){var e,f;if(a.z||!a.hb||kE(b))return!0;a.kb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Sb;f=d-a.Tb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,j,h,n,o,r,q;b.D=0;b.J[0]=e;b.M[0]=f;g=uE(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.i[b.v];n=b.i[b.v-1];j=b.J[g]-b.J[n];h=b.M[g]-b.M[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.J[n];q=f-b.M[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.v)cE(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.i[0]]&&(o=b.G[b.i[0]][1],o==b.i[1]&&(o=b.G[b.i[0]][2]),j=b.J[b.i[0]]-b.J[o],h=b.M[b.i[0]]-b.M[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.J[o],q=f-b.M[o],e=q*j-r*h,r=b.J[b.i[1]]-b.J[o],q=b.M[b.i[1]]-b.M[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.i[0],Z(b,0),dE(b,e),0<uE(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){Kq(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;Z(b,N(M(Math.round(h))));b.i[b.v]=b.t;0<uE(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Kq(b.n,e+l)}else j=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(j/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else 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e,f,g,j,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];j=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j)?(g=a.J[b]-a.J[e],j=a.M[b]-a.M[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.J[e]+h*g-c*j,d[1]=a.M[e]+c*g+h*j):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,j=a.M[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*j/h)} +function nE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.n.c){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])PG(a,j,f,h);else if(!a.n.gb&&!a.n.Mb)n=a.D,Z(a,0),a.D=a.t,PG(a,j,f,h);else{a.n.Mb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Kq(a.n,"ERROR - cannot add aromatic spiro ring 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+a.J[c],a.M[a.t]=a.M[c])):(d==j-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)rE(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)yE(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[MG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[MG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(I,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(zD((a.J[b]+a.J[e])/2))),a.N[c]=N(M(zD((a.M[b]+a.M[e])/ +2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-j;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;yE(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(yE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(yE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-j;for(f=a.t;f>d;--f)if(0< +h[f]&&(cE(a,f),3==a.b[h[f]])){o=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(o+=a.s[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.s[c]=1}0<a.D&&OG(a,j);-1<n&&(a.D=n)} +function PG(a,b,c,d){var e,f,g,j,h,n;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;n=a.M[a.D]+d*e;for(g=1;g<=b;++g)rE(a),j=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.M[a.t]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function OG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=uE(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function MG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function QG(a,b,c){var d,e,f,g;e=nh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(lt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)lt(c[d])&&!$s(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)ft(c[d],e)&&(b[d]=g,c[d]=nh,++f);if(f==a.t)break}return g==a.t} +function dD(a){var b,c,d;b=y(bD,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{cD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;eD(a)}} +function cD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function mE(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=RG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&Kq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Kq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Kq(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Kq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Kq(a.n,"Charge change not possible on the halogen !");break;case 18:Kq(a.n, +"Use X button to change charge on the X atom !")}} +function PD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(I,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&cE(a,c);dD(a);Kq(a.n,"Smaller part(s) removed !");return 1} +function uE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function zE(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];eE(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),eE(a));4==a.s[d]&&(a.s[d]=1)}} +function LG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function bE(a){var b;SG(a);b=a.s.length;a.K=y(I,s,-1,b,1);a.N=y(I,s,-1,b,1);eD(a);eE(a)} +function rE(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(I,s,-1,c,1),eG(a.b,b,a.b.length),a.b=b,b=y(I,s,-1,c,1),eG(a.A,b,a.A.length),a.A=b,b=y(I,s,-1,c,1),eG(a.x,b,a.x.length),a.x=b,b=y(I,s,-1,c,1),eG(a.d,b,a.d.length),a.d=b,b=y(Gs,m,1,c,0),eG(a.c,b,a.c.length),a.c=b,b=y(Gs,m,1,c,0),eG(a.o,b,a.o.length),a.o=b,b=y(bD,m,-1,c,1),eG(a.J,b,a.J.length),a.J=b,b=y(bD,m,-1,c,1),eG(a.M,b,a.M.length),a.M=b,b=is([c,7]),eG(a.G,b,a.G.length),a.G=b,c=y(I,s,-1,c,1),eG(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function FD(a,b,c,d,e,f,g){var j;j=N(M(zD(a.J[c]-d/2)));g||(j-=e-d);a=N(M(zD(a.M[c]-~~(f/2))));return new Uy(j-1-b,a-b,e+1+2*b,f+2*b)} +function yE(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(I,s,-1,b,1),eG(a.H,c,a.H.length),a.H=c,c=y(I,s,-1,b,1),eG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),eG(a.s,c,a.s.length),a.s=c,c=y(I,s,-1,b,1),eG(a.B,c,a.B.length),a.B=c,c=y(I,s,-1,b,1),eG(a.K,c,a.K.length),a.K=c,c=y(I,s,-1,b,1),eG(a.N,c,a.N.length),a.N=c,b=y(Gs,m,1,b,0),eG(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function hE(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(AC(),aa);j+="JME 2013-10-12 "+new sG+"\n \n";j+=gE(a.t,3)+gE(a.u,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=EE(0.055999999999999994*(a.J[e]-c),10,4)+EE(0.055999999999999994*(g-a.M[e]),10,4)+EE(0,10,4);h=ED(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+gE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=gE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:TG(a,e)&&(g=2),c=gE(a.H[e],3)+gE(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=gE(a.I[e],3)+gE(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=gE(a.I[e],3)+gE(a.H[e],3)),j+=c+gE(g,3)+gE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+="M CHG 1"+gE(e,4)+gE(a.A[e],4)+aa);return j+"M END\n"} +function GE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,G,J,Q,tb,V,L,da,Dc,dg,Ab,Md,Nd,Od,nb,Ec;r=y(I,s,-1,a.t+10,1);q=y(I,s,-1,a.t+10,1);n=y(I,s,-1,a.t+1,1);o=y(I,s,-1,7,1);Ab=y(I,s,-1,a.t+1,1);v=y(UG,m,-1,a.t+1,2);D=y(UG,m,-1,a.u+1,2);da=0;if(0==a.t)return l;PD(a,!0);dg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){dg=!1;break}if(a.n.s&&dg){VG(a);zE(a);WG(a,D);XG(a,v,D);var Gb,sd,ff,ac,we,td,ud,fb,UH,Sd,w,ya,Em,Fm,ss,nf,Pa,Gm,Hm,Hc,Im;Gb=y(I,s,-1,a.t+1,1);sd=y(I,s,-1,a.t+1,1);fb=y(YG,m,-1,a.t+1,3);var ts=a.t,Jm, +ph,us,pg,Dj,Ee,of;Dj=y(YG,m,-1,ts+2,3);Ee=y(I,s,-1,100,1);of=5;pg=0;Ee[0]=3;Dj[1]=wh;Dj[2]=xh;us=2;if(!(3>ts))for(;of<Ee[pg]*Ee[pg];){ph=0;for(Jm=!0;Jm&&ph<=pg&&of>=Ee[ph]*Ee[ph];)0==of%Ee[ph]?Jm=!1:++ph;if(Jm){Dj[++us]=it(of);if(us>=ts)break;pg<Ee.length-1&&(++pg,Ee[pg]=of)}of+=2}for(w=1;w<=a.t;++w){for(ya=Hm=1;ya<=a.u;++ya)(a.H[ya]==w||a.I[ya]==w)&&(Hm*=a.f[ya]);Gm=a.b[w];18==Gm&&(Im=a.o[w],td=Im.charCodeAt(0)-65+1,ud=0,1<Im.length&&(ud=Im.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Gm=28*td+ud); +nf=0;-2>a.A[w]?nf=1:-2==a.A[w]?nf=2:-1==a.A[w]?nf=3:1==a.A[w]?nf=4:2==a.A[w]?nf=5:2<a.A[w]&&(nf=6);Hc=1;fb[w]=it(Hm);Hc*=126;fb[w]=dt(fb[w],it(a.x[w]*Hc));Hc*=7;fb[w]=dt(fb[w],it(nf*Hc));Hc*=7;fb[w]=dt(fb[w],it(Gm*Hc));Hc*=783;fb[w]=dt(fb[w],it(a.z[w]*Hc))}for(we=0;!QG(a,Gb,fb);){ss=!1;for(w=1;w<=a.t;++w)Gb[w]!=sd[w]&&(sd[w]=Gb[w],ss=!0);if(ss){for(w=1;w<=a.t;++w){fb[w]=oh;for(ya=1;ya<=a.z[w];++ya)fb[w]=mt(fb[w],Dj[Gb[a.G[w][ya]]])}we=0}else if(0<we){for(w=1;w<=a.t;++w)fb[w]=oh;w=1;a:for(;w<=a.t- +1;++w)for(ya=w+1;ya<=a.t;++ya)if(Gb[w]==Gb[ya]){fb[w]=wh;break a}}else{for(w=1;w<=a.t;++w){fb[w]=oh;for(ya=1;ya<=a.z[w];++ya)ff=a.G[w][ya],fb[w]=mt(fb[w],it(a.b[ff]*a.f[MG(a,w,ff)]))}we=1}QG(a,Gb,fb);for(w=1;w<=a.t;++w)fb[w]=it(sd[w]*a.t+Gb[w])}for(w=1;w<=a.t;++w)sd[w]=Gb[w];for(Pa=1;Pa<=a.t;++Pa)for(w=1;w<=a.t;++w)if(sd[w]==Pa){a.b[0]=a.b[w];a.A[0]=a.A[w];a.J[0]=a.J[w];a.M[0]=a.M[w];a.z[0]=a.z[w];a.b[w]=a.b[Pa];a.A[w]=a.A[Pa];a.J[w]=a.J[Pa];a.M[w]=a.M[Pa];a.z[w]=a.z[Pa];a.b[Pa]=a.b[0];a.A[Pa]=a.A[0]; +a.J[Pa]=a.J[0];a.M[Pa]=a.M[0];a.z[Pa]=a.z[0];sd[w]=sd[Pa];sd[Pa]=Pa;a.o[0]=a.o[w];a.o[w]=a.o[Pa];a.o[Pa]=a.o[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.c[0]=a.c[w];a.c[w]=a.c[Pa];a.c[Pa]=a.c[0];a.x[0]=a.x[w];a.x[w]=a.x[Pa];a.x[Pa]=a.x[0];break}for(w=1;w<=a.y;++w)a.q[w][0]=Gb[a.q[w][0]];for(w=1;w<=a.u;++w)a.H[w]=Gb[a.H[w]],a.I[w]=Gb[a.I[w]],a.H[w]>a.I[w]&&(Sd=a.H[w],a.H[w]=a.I[w],a.I[w]=Sd,1==a.B[w]?a.B[w]=3:2==a.B[w]?a.B[w]=4:3==a.B[w]?a.B[w]=1:4==a.B[w]&&(a.B[w]=2));for(w=1;w<a.u;++w){Fm=Em= +a.t;ac=0;for(ya=w;ya<=a.u;++ya)a.H[ya]<Em?(Em=a.H[ya],Fm=a.I[ya],ac=ya):a.H[ya]==Em&&a.I[ya]<Fm&&(Fm=a.I[ya],ac=ya);Sd=a.H[w];a.H[w]=a.H[ac];a.H[ac]=Sd;Sd=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Sd;Sd=a.s[w];a.s[w]=a.s[ac];a.s[ac]=Sd;Sd=a.B[w];a.B[w]=a.B[ac];a.B[ac]=Sd;UH=a.e[w];a.e[w]=a.e[ac];a.e[ac]=UH}bE(a);eE(a);WG(a,D);XG(a,v,D)}else{WG(a,D);a.f=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(I,s,-1,a.t+1,1);Ec=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=Ab[c]){Dc=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Dc=!1;break}Dc&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Ec==a.t)break;c=n[V--]}else if(1==L)Ab[o[1]]=c,c=o[1],a.a[c]=++Ec;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=MG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=MG(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.a[e]=++Ec}}Ab=y(I,s,-1,a.t+1,1);b=y(I,s,-1,a.t+1,1);Q=y(UG,m,-1,a.t+1,2);Md=y(UG,m,-1,a.t+1,2);f=Ec=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Ec]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(G=1;G<=da;++G)if(r[G]==g&&q[G]==c||r[G]==c&&q[G]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Md[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Nd=y(I,s,-1,a.u+1,1);Od=y(I,s,-1,a.t+1,1);if(a.n.Ob){var WH=Ab,ZL=da,vs,XH,qh,Fe,ws,xs,Ma,Ej,ys;qh=y(I,s,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)qh[b[Ma]]=Ma;ws=y(UG,m,-1, +a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)vs=b[Ma],XH=WH[vs],Fe=MG(a,vs,XH),0!=Fe&&(ZG(a,Fe,qh,Nd,D),ws[Fe]=!0);for(Ma=1;Ma<=a.u;++Ma)ws[Ma]||ZG(a,Ma,qh,Nd,D);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){xs=ys=0;for(Ej=1;Ej<=a.z[Ma];++Ej){Fe=MG(a,Ma,a.G[Ma][Ej]);if(5==a.f[Fe])continue a;1==a.s[Fe]&&0!=$G(a,Fe,Ma)&&++ys;2==a.s[Fe]&&(xs=a.G[Ma][Ej])}if(0!=ys)if(0<xs){var ia=a,ZH=Ma,pf=qh,Wc=Od,kc=void 0,Fj=void 0,Ic=void 0,Ge=void 0,Jc=void 0,Km=void 0,Lm=void 0,Mm=void 0,Td=void 0,Xc=void 0,Yc=void 0, +zs=void 0,Gj=void 0,Ud=void 0,Hj=void 0,He=void 0,Ij=void 0,As=void 0,Jj=void 0,Ie=void 0,$H=void 0,qf=void 0,aI=void 0,Bs=void 0,Kj=void 0,rf=void 0,Yc=1,Fj=ZH,kc=y(I,s,-1,ia.t+1,1);for(kc[1]=ZH;;){zs=!1;for(Xc=1;Xc<=ia.z[Fj];++Xc)if(Ic=ia.G[Fj][Xc],!(Ic==kc[1]||Ic==kc[Yc-1]))if(Ge=MG(ia,Fj,Ic),2==ia.s[Ge]&&5!=ia.f[Ge]){Fj=kc[++Yc]=Ic;zs=!0;break}if(!zs)break}if(!(0==Yc%2||2>ia.z[kc[Yc]]||3<ia.z[kc[Yc]])){rf=kc[1];Jc=kc[~~((Yc+1)/2)];Td=kc[Yc];qf=Ie=He=Ud=0;Bs=As=!1;for(Xc=1;Xc<=ia.z[rf];++Xc)Ic= +ia.G[rf][Xc],Ge=MG(ia,rf,Ic),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Ud?Ud=Ic:He=Ic);0<pf[He]&&pf[Ud]>pf[He]&&(Km=Ud,Ud=He,He=Km);Gj=Ud;0==Ud&&(Gj=He,As=!0);for(Xc=1;Xc<=ia.z[Td];++Xc)Ic=ia.G[Td][Xc],Ge=MG(ia,Td,Ic),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Ie?Ie=Ic:qf=Ic);0<pf[qf]&&pf[Ie]>pf[qf]&&(Km=Ie,Ie=qf,qf=Km);Jj=Ie;0==Ie&&(Jj=qf,Bs=!0);Hj=$G(ia,MG(ia,rf,Ud),rf);Ij=$G(ia,MG(ia,rf,He),rf);$H=$G(ia,MG(ia,Td,Ie),Td);aI=$G(ia,MG(ia,Td,qf),Td);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=$H||0!=aI?Kq(ia.n,"Bad stereoinfo on allene !"): +(Lm=ia.J[kc[Yc-1]]-ia.J[Td],Mm=ia.M[kc[Yc-1]]-ia.M[Td],Kj=Math.sqrt(Lm*Lm+Mm*Mm),0.001>Kj&&(Kj=0.001),0<(ia.M[Jj]-ia.M[kc[Yc-1]])*(Lm/Kj)-(ia.J[Jj]-ia.J[kc[Yc-1]])*(Mm/Kj)?Wc[Jc]=1:Wc[Jc]=-1,As&&(Wc[Jc]*=-1),Bs&&(Wc[Jc]*=-1),Gj==Ud&&0>Hj&&(Wc[Jc]*=-1),Gj==He&&0>Ij&&(Wc[Jc]*=-1),pf[Gj]>pf[Jj]&&(Wc[Jc]*=-1))}}else b:{var lc=a,mc=Ma,$L=WH,aM=qh,bM=r,cM=q,dM=ZL,Nm=Od,Om=void 0,Zc=void 0,Cs=void 0,rh=void 0,Ba=void 0,sh=void 0,wd=void 0,Lj=void 0,Vd=void 0,Sb=void 0,ga=void 0,Ib=void 0,Je=void 0,Pm=void 0, +$c=void 0,oa=void 0,Qm=void 0,Ib=y(I,s,-1,4,1),Pm=y(I,s,-1,4,1),th=lc,Wd=mc,bI=aM,Ds=$L,cI=bM,dI=cM,eM=dM,Jb=Ib,Mj=void 0,ad=void 0,Rm=void 0,Sm=void 0,Es=void 0,Nj=void 0,Nj=-1;0<Ds[Wd]&&(Jb[++Nj]=Ds[Wd]);for(ad=1;ad<=eM;++ad)cI[ad]==Wd&&(Jb[++Nj]=dI[ad]),dI[ad]==Wd&&(Jb[++Nj]=cI[ad]);for(ad=Nj+1;ad<th.z[Wd];++ad){Es=th.t+1;Rm=1;c:for(;Rm<=th.z[Wd];++Rm){Mj=th.G[Wd][Rm];for(Sm=0;Sm<ad;++Sm)if(Mj==Jb[Sm])continue c;bI[Mj]<Es&&(Es=bI[Mj],Jb[ad]=Mj)}}0==Ds[Wd]&&0<th.x[Wd]?(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]= +Jb[0],Jb[0]=-1):0<th.x[Wd]&&(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]=-1);for(Ba=Lj=sh=rh=Qm=wd=Sb=0;4>Ba;++Ba)0>=Ib[Ba]||(Om=MG(lc,mc,Ib[Ba]),Pm[Ba]=$G(lc,Om,mc),0<Pm[Ba]?(++Sb,Qm=Ib[Ba],sh=Ib[Ba]):0>Pm[Ba]?(++wd,rh=Ib[Ba],sh=Ib[Ba]):Lj=Ib[Ba]);Vd=Sb+wd;oa=y(I,s,-1,4,1);$c=0;if(3==lc.z[mc]){if(1==Sb&&1==wd||3==Vd&&0<Sb&&0<wd){Kq(lc.n,"Error in C3H stereospecification !");break b}Je=Ib[0];1==Vd?Je=sh:2==Vd&&(Je=Lj);ga=KG(lc,mc,Je,Ib);oa[0]=sh;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Sb?$c=1:$c=-1}else if(4==lc.z[mc])if(1== +Vd)ga=KG(lc,mc,sh,Ib),oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Sb?$c=1:$c=-1;else{Je=Ib[0];1<Lj&&(Je=Lj);1==Sb?Je=Qm:1==wd&&(Je=rh);ga=KG(lc,mc,Je,Ib);Zc=y(I,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Om=MG(lc,mc,ga[Ba]),Zc[Ba]=$G(lc,Om,mc);if(4==Vd){if(0==Sb||0==wd){Kq(lc.n,"Error in C4 stereospecification !");break b}if(1==Sb||1==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],$c=Zc[0];else{for(Ba=0;4>Ba;++Ba)-1==Zc[Ba]&&(Zc[Ba]=0);Vd=2}}else if(3==Vd)if(3==Sb||3==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]= +ga[2],oa[3]=ga[1],0<Sb?$c=-1:$c=1;else{1==Sb?Sb=Cs=1:wd=Cs=-1;for(Ba=0;4>Ba;++Ba)Zc[Ba]==Cs&&(Zc[Ba]=0);Vd=2}if(2==Vd)if(1==Sb&&1==wd)ga[1]==rh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==rh&&(ga[2]=ga[3]),oa[0]=Qm,oa[1]=rh,oa[2]=ga[2],oa[3]=ga[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){Kq(lc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Sb?$c=1:$c=-1}}var W=oa,Oj=Ib,pb=void 0;Oj[0]==W[1]?(pb= +W[0],W[0]=W[1],W[1]=pb,pb=W[2],W[2]=W[3],W[3]=pb):Oj[0]==W[2]?(pb=W[2],W[2]=W[0],W[0]=pb,pb=W[1],W[1]=W[3],W[3]=pb):Oj[0]==W[3]&&(pb=W[3],W[3]=W[0],W[0]=pb,pb=W[1],W[1]=W[2],W[2]=pb);Oj[1]==W[2]?(pb=W[1],W[1]=W[2],W[2]=pb,pb=W[2],W[2]=W[3],W[3]=pb):Oj[1]==W[3]&&(pb=W[1],W[1]=W[3],W[3]=pb,pb=W[2],W[2]=W[3],W[3]=pb);oa[2]==Ib[2]?Nm[mc]=1:oa[2]==Ib[3]?Nm[mc]=-1:Kq(lc.n,"Error in stereoprocessing ! - t30");Nm[mc]*=$c}}}nb=new dG;j=y(I,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u]; +Q[c]&&sn(nb.a,ra);0<Ab[u]&&aH(a,c,Ab[c],nb,Nd);var uh=v[c],Kb=void 0,Pj=void 0,vh=void 0,T=void 0,T=Qc,Kb=!1;0!=a.A[c]&&(Kb=!0);0!=Od[c]&&(Kb=!0);vh=-1;for(Pj=1;Pj<=a.y;++Pj)if(a.q[Pj][0]==c){vh=a.q[Pj][1];break}-1<vh&&(Kb=!0);a.n.Nb&&0<a.d[c]&&(Kb=!0,vh=1);switch(a.b[c]){case 2:T=yb;break;case 3:uh?T="c":T=Cb;break;case 4:uh?(T=yf,0<a.x[c]&&(Kb=!0)):T=ec;break;case 5:uh?T="o":T=oc;break;case 7:uh?(T="p",0<a.x[c]&&(Kb=!0)):T=qc;break;case 8:uh?T=tg:T=Bc;break;case 13:uh?T=wg:T=Fc;Kb=!0;break;case 6:T= +Gc;Kb=!0;break;case 9:T=Pb;break;case 10:T=Hb;break;case 11:T=Bb;break;case 12:T=Wb;break;case 1:T=Ub;Kb=!0;break;case 19:T=rc;Kb=!0;break;case 20:T=sc;Kb=!0;break;case 21:T=tc;Kb=!0;break;case 22:T=uc;Kb=!0;break;case 18:Kb=!0,T=a.o[c],(F(T,ta)||F(T,dd)||F(T,ub))&&(Kb=!1)}Kb&&(T=Rc+T,1==Od[c]?T+=sb:-1==Od[c]&&(T+="@@"),1==a.x[c]?T+=Ub:1<a.x[c]&&(T+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ua:T+=xa,1<$j(a.A[c])&&(T+=$j(a.A[c]))),-1<vh&&(T+=hb+vh),T+=Uc);sn(nb.a,T);for(G=1;G<=da;++G)if(r[G]==c||q[G]==c)d= +q[G],d==c&&(d=r[G]),j[c]<j[d]&&aH(a,r[G],q[G],nb,Nd),9<G&&sn(nb.a,"%"),tn(nb,l+(new S(G)).a);Md[c]&&sn(nb.a,sa)}return ho(nb.a)}function FE(a){a=new PC(a);bE(a);return a} +function cE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)fD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function dE(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.e[e]=a.e[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&cE(a,c);0==a.z[d]&&cE(a,d)} +function VG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=MG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&cE(a,c)}}}function SG(a){var b;b=a.b.length;a.G=is([b,7]);a.z=y(I,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function XG(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(I,s,-1,a.u+1,1);r=y(UG,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[MG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(ub)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(UG,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= +a.H[h];g=a.I[h];e=y(UG,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]="#8"),4==a.b[f]&&(a.b[f]=18,a.o[f]="#7"),8==a.b[f]&&(a.b[f]=18,a.o[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:TG(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j], +g=a.I[j],r[f]&&r[g])){d=y(UG,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function eD(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(zD((a.J[b]+a.J[c])/2))),a.N[d]=N(M(zD((a.M[b]+a.M[c])/2)))}function WG(a,b){var c;for(c=1;c<=a.u;++c)GD(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0} +function ED(a,b){var c;c=(AC(),GC)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function TG(a,b){return 2==a.s[b]?!0:!1}function GD(a,b,c){var d,e,f,g;g=1;a.a=y(I,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function pE(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=is([b+5,2]),eG(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function $D(a){var b;a.y=0;a.r=0;GE(a);for(b=1;b<=a.t;++b)a.D=b,pE(a);a.D=0} +function aE(a){var b,c;b=y(bD,m,-1,4,1);cD(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function WC(a,b){var c,d,e,f,g,j,h,n;c=y(bD,m,-1,4,1);cD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;cD(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function CE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function fE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Rc)&&YF(c,Uc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(va)&&(f=!0);-1<c.indexOf(jb)&&(f=!0);-1<c.indexOf(ha)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(hb);e=c.indexOf(Ub);g=Zj(c.indexOf(ua),c.indexOf(xa));if(-1<d){j=Vu(c,d+1);try{a.n.y=$B(j,10)}catch(h){if(h=Si(h),A(h,78))a.n.y=0;else throw h;}a.D=b;pE(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=F(d,Cb)?3:F(d,yb)?2:F(d,ec)?4:F(d,oc)?5:F(d,qc)?7:F(d,Bc)?8:F(d,Pb)?9:F(d,Hb)?10:F(d,Bb)?11:F(d,Wb)?12:F(d,Ub)?1:F(d,Fc)?13:F(d,Gc)?6:F(d,rc)?19:F(d,sc)?20:F(d,tc)?21:F(d,uc)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=XF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=XF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=XF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=XF(c,g++);for(;45==e;)--d,e=XF(c,g++)}a.A[b]=d}}} +function OD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new vC(b);try{for(;b.j=oC(b,b.a),b.j<b.i;)d=MD($B(rC(b),10)).a,c=e=MD($B(rC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Si(f),A(f,78))qn(f);else throw f;}}function aH(a,b,c,d,e){b=MG(a,b,c);5!=a.f[b]&&TG(a,b)?sn(d.a,ob):3==a.s[b]?sn(d.a,ha):9==a.s[b]?(e=rb,a=a.e[b],null!=a&&(e=a),sn(d.a,e)):1==e[b]?sn(d.a,Va):-1==e[b]&&sn(d.a,Tc)} +function qE(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Kq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Kq(a.n,"Stereomarking allowed only on single and double bonds!")} +function ZG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=MG(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=MG(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=MG(a,f,r);1==a.s[h]&&5!=a.f[h]&&0==d[h]&&(o=r);0==o&&(h=MG(a,f,j),1==a.s[h]&&5!=a.f[h]&&(o=j));if(!(0==b||0==o))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,u=(a.M[o]-a.M[e])*h-(a.J[o]-a.J[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))Kq(a.n,"Not unique E/Z geometry !");else{j=MG(a,b,e);f=MG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.z[b];++n)if(g=a.G[b][n],g!=e&&(h=MG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function RG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=MG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(TG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function $G(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function eE(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=RG(c,d);if(-1==e)c.x[d]=0;else{switch(c.b[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function gD(a){JG(this);this.n=a;this.y=this.u=this.t=0} +function ND(a,b){var c,d,e,f,g,j,h;gD.call(this,a);f=l;j=KD(b);if(null!=j){h=new uC(b,j,!0);for(e=1;4>=e;++e)f=LD(h,j);g=MD($B(co(f.substr(0,3)),10)).a;c=MD($B(co(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)rE(this),f=LD(h,j),this.J[e]=(new UF(RF(co(f.substr(0,10))))).a,this.M[e]=-(new UF(RF(co(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=co(f.substr(31,d-31)),fE(this,e,d),62<=f.length&&(f=co(f.substr(60,3)),0<f.length&&(f=MD($B(f,10)).a,0<f&&(this.D=e,a.y=f,pE(this),this.D=0)));for(e=1;e<=c;++e)yE(this), +f=LD(h,j),this.H[e]=MD($B(co(f.substr(0,3)),10)).a,this.I[e]=MD($B(co(f.substr(3,3)),10)).a,g=MD($B(co(f.substr(6,3)),10)).a,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=MD($B(co(f.substr(9,3)),10)).a),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);SG(this);CE(this);dD(this);for(bE(this);(h.j=oC(h,h.a),h.j<h.i)&&!(null==(f=rC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new tC(f);rC(g);rC(g);j=MD($B(rC(g),10)).a; +for(e=1;e<=j;++e)c=MD($B(rC(g),10)).a,this.A[c]=MD($B(rC(g),10)).a}if(0==f.indexOf("M APO")){g=new tC(f);rC(g);rC(g);j=MD($B(rC(g),10)).a;for(e=1;e<=j;++e)c=MD($B(rC(g),10)).a,f=MD($B(rC(g),10)).a,this.D=c,Z(this,0),fE(this,this.t,rc+f),this.D=0}}VG(this);bE(this)}} +function JE(a,b){var c,d,e,f,g;gD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));YF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new tC(b);d=MD($B(rC(f),10)).a;e=MD($B(rC(f),10)).a;for(c=1;c<=d;++c)g=rC(f),rE(this),fE(this,this.t,g),this.J[c]=(new UF(RF(rC(f)))).a,this.M[c]=-(new UF(RF(rC(f)))).a;for(c=1;c<=e;++c)if(yE(this),this.H[c]=MD($B(rC(f),10)).a,this.I[c]=MD($B(rC(f),10)).a,this.s[c]=MD($B(rC(f),10)).a,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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113:Y(b,Ez);c=a.X-8;e=g+~~((a.X-c)/2);d=f+~~((a.X-c)/2);fA(b,e,d,c,c);Y(b,yz);qE(a, -b,g,f,tz,"i");break;case 201:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)+2);Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)-2);Z(b,g+a.X-c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)-2);break;case 202:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));break;case 203:Z(b,g+c,f+~~(a.X/2)-2,g+a.X-c,f+~~(a.X/2)-2);Z(b,g+c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)+2);break;case 204:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+c,f+~~(a.X/2)-3,g+a.X-c,f+~~(a.X/2)-3);Z(b,g+c,f+~~(a.X/2)+3,g+a.X-c,f+~~(a.X/2)+3);break;case 205:Z(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:rE(a,b,g,f+2,3);break;case 207:rE(a,b,g,f,4);break;case 208:rE(a,b,g,f,5);break;case 209:rE(a,b,g,f,1);break;case 210:rE(a,b,g,f,6);break;case 211:rE(a,b,g,f,7);break;case 212:rE(a,b,g,f,8);break;case 213:pE(a,b,g,f,"FG"),a.E=new uA(g,f)}else 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b,c,d,e;if(a.kb){e=a.bb.a;c=a.B.b-a.X;b=a.B.a-3*a.X-a.R;Y(e,a.s);fA(e,0,0,c,b);d=a.cb?(CA(),FA):(CA(),HA);if((CA(),DA)==(CA(),DA))d==FA?e.a=pb:e.a=ob;d=new Ry(a.db);(e.n=d)&&d&&(e.b=' strokeweight="'+d.e+'px" ');for(d=1;d<=a.sb;++d){var f=a.eb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,r=void 0,w=void 0,H=w=o=m=void 0,B=n=void 0,N=m=r=o=i=void 0,O=m=i=void 0,V=h=o=h=void 0,ca=w=B=void 0,M=ca=r=n=l=B=m=r=H=N=n=void 0,M=h=n=o=o=N=M=V=i=O=O=H=V=n=n=O=V=void 0,w= -B=1,l=2,ca=3;f.v&&(fE(f),cE(f.k,1,f.k.sb,0),f.v=!1);1!=f.k.A&&(l*=f.k.A,ca*=f.k.A,i=1,0.7>f.k.A&&(i=1.2),i=J(13*f.k.A*i),f.k.j=new Tz(Ub,0,i),f.k.k=new JA((up(),f.k.j)));f.k.z&&(Y(g,(sz(),yz)),jE(g,0,0,f.k.B.b-1,f.k.B.a-1));if(0!=f.s){if(-1==f.j){m=L(K(Math.round(12*l)));for(i=1;i<=f.s;++i)0<f.d[i]&&7>f.d[i]&&(Y(g,(ND(),RD)[f.d[i]]),h=g,o=J(f.I[i]-m/2),O=J(f.L[i]-m/2),V=M=m,kE(h,!0),lE(h,mE(h,o,O,M,V)));for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],0!=f.d[h]&&f.d[h]==f.d[m]&&(Y(g,(ND(),RD)[f.d[h]]),n=f.I[m]- -f.I[h],B=f.L[m]-f.L[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,r=3*ca*B,n=3*ca*w,O=v(I,q,-1,4,1),o=v(I,q,-1,4,1),O[0]=J(f.I[h]+r),o[0]=J(f.L[h]-n),O[1]=J(f.I[m]+r),o[1]=J(f.L[m]-n),O[2]=J(f.I[m]-r),o[2]=J(f.L[m]+n),O[3]=J(f.I[h]-r),o[3]=J(f.L[h]+n),m=g,h=O,kE(m,!0),lE(m,yE(m,h,o,4,!0)))}for(i=1;i<=f.t;++i){Y(g,(sz(),yz));h=f.G[i];m=f.H[i];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[m]&&Y(g,(ND(),RD)[f.d[h]]);if(3==f.A[i]||4==f.A[i])o=h,h=m,m=o;V=f.I[h];M=f.L[h];O=f.I[m];o=f.L[m];if(1!=f.r[i]||0!=f.A[i])n=O- -V,B=o-M,w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w;switch(f.r[i]){case 2:10<=f.A[i]&&Y(g,Cz);r=l*B;n=l*w;Z(g,L(K(Math.round(V+r))),L(K(Math.round(M-n))),L(K(Math.round(O+r))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(V-r))),L(K(Math.round(M+n))),L(K(Math.round(O-r))),L(K(Math.round(o+n))));Y(g,yz);break;case 3:m=L(K(Math.round(V)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);V=L(K(Math.round(ca*B)));M=L(K(Math.round(ca*w)));Z(g,m+V,h-M,O+V,o-M);Z(g,m-V,h+M,O-V,o+ -M);break;case 9:case 0:for(h=0;10>h;++h)H=V-(V-O)/10*h,N=M-(M-o)/10*h,Z(g,L(K(Math.round(H))),L(K(Math.round(N))),L(K(Math.round(H))),L(K(Math.round(N))));tE(g,f.k.j);m=zE(f.k.k);n=f.e[i];h=tb;null!=n&&(h=n);n=KA(f.k.k,h);V=L(K(Math.round((V+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));Y(g,Cz);uE(g,h,V,n);Y(g,yz);break;default:if(1==f.A[i]||3==f.A[i])r=ca*B,n=ca*w,N=v(I,q,-1,3,1),H=v(I,q,-1,3,1),N[0]=L(K(Math.round(O+r))),H[0]=L(K(Math.round(o-n))),N[1]=L(K(Math.round(V))),H[1]=L(K(Math.round(M))), -N[2]=L(K(Math.round(O-r))),H[2]=L(K(Math.round(o+n))),m=g,h=N,o=H,kE(m,!0),lE(m,yE(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){r=ca*B;n=ca*w;for(h=0;10>h;++h)H=V-(V-O)/10*h,N=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(H+r*m))),L(K(Math.round(N-n*m))),L(K(Math.round(H-r*m))),L(K(Math.round(N+n*m))))}else Z(g,L(K(Math.round(V))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(dE,k,-1,f.s+1,1);B=v(I,q,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++B[h],++B[m],w[h]= -w[h]/B[h]+o/B[h],w[m]=w[m]/B[m]+l/B[m];tE(g,f.k.j);m=zE(f.k.k);M=v(js,k,1,f.s+1,0);O=v(I,q,-1,f.s+1,1);o=v(I,q,-1,f.s+1,1);l=v(AE,k,52,f.s+1,0);for(i=1;i<=f.s;++i)h=BE(f,i),(null==h||1>h.length)&&(h=ta),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=KA(f.k.k,h),l[i]=CE(f,i,O[i],O[i],m,!1)):(V=w[i]<f.I[i],H=!0,1<B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(H=!1),2<B[i]&&(H=!1),1==B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(V=!0),n=h,N=j,f.k.Eb&&0<f.w[i]&&(N+= -Tb,1<f.w[i]&&(N+=f.w[i])),r=j,0!=f.z[i]&&(1<Lj(f.z[i])&&(r+=Lj(f.z[i])),0<f.z[i]?r+=ua:r+=za),V||!H?h=h+N+r+j:h=r+N+j+h,H||(n=h),M[i]=h,n=KA(f.k.k,n),r=KA(f.k.k,h),O[i]=n,o[i]=r,r=l[i]=CE(f,i,n,r,m,V),V=r.c+2+1,n=r.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(ND(),RD)[f.d[i]]),fA(g,r.c,r.d,r.b,r.a),1==f.j?0!=f.d[i]?Y(g,(ND(),RD)[f.d[i]]):Y(g,(sz(),yz)):Y(g,(ND(),fC)[f.b[i]]),uE(g,h,V,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],r=o[i],V=L(K(aD(f.I[i]-n/2))),n=L(K(aD(f.L[i]+~~(m/2)-1))),Y(g,(sz(),Cz)),uE(g, -ea+f.p[h][1],V+r,n);if(0<f.C||0<f.D)if(Y(g,104==f.k.b?(sz(),zz):(sz(),Ez)),0<f.C&&106!=f.k.b&&(r=l[f.C],jE(g,r.c,r.d,r.b,r.a)),0<f.D&&(h=f.G[f.D],m=f.H[f.D],n=f.I[m]-f.I[h],B=f.L[m]-f.L[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,r=(ca+1)*B,n=(ca+1)*w,N=v(I,q,-1,5,1),H=v(I,q,-1,5,1),N[0]=L(K(aD(f.I[h]+r))),N[1]=L(K(aD(f.I[m]+r))),H[0]=L(K(aD(f.L[h]-n))),H[1]=L(K(aD(f.L[m]-n))),N[3]=L(K(aD(f.I[h]-r))),N[2]=L(K(aD(f.I[m]-r))),H[3]=L(K(aD(f.L[h]+n))),H[2]=L(K(aD(f.L[m]+n))),N[4]=N[0],H[4]=H[0],106!= -f.k.b&&(ca=g,i=N,B=H,ca.n&&(kE(ca,!1),lE(ca,yE(ca,i,B,5,!0)))),106==f.k.b&&DE(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(sz(),zz));for(i=1;i<=f.s;++i)0<f.a[i]&&(r=l[i],jE(g,r.c,r.d,r.b,r.a))}}}a.y||(a.mb?(Y(e,(sz(),xz)),Z(e,c-1,0,c-1,b-1)):(Y(e,Gz(nC)),Z(e,c-1,0,c-1,b-1),Y(e,nC),Z(e,c-2,0,c-2,b-1),Y(e,PD),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(sz(),Cz)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new Tz(Ub,0,13),a.V=new JA(a.S),null!=a.ab&&(d=KA(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(sz(),yz)),tE(e,a.S),uE(e,a.ab,c,b)));vE(a.Nb,a.bb,a.X,2*a.X+a.R)}} -function rE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(I,q,-1,9,1);l=v(I,q,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.n&&(kE(b,!1),lE(b,yE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function EE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,nC);fA(d,0,0,b,c);a.mb?(Y(d,(sz(),xz)),c=13*(a.X+a.R),jE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,Gz(nC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,PD),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)iE(a,d,b,1),iE(a,d,b,2);a.b=c;vE(a.Nb,a.Kb,0,0)}} -function oE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);nE(a,b,c+m-i,f,d-4-i-1,e,h)} -function FE(a,b){var c,d,e,f,g,i,h;sC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=GE(b);h=new PB(b,g,!0);d=j;for(c=1;5>=c;++c)d=HE(h,g);c=XC(wB(On(d.substr(0,3)),10)).a;f=XC(wB(On(d.substr(3,3)),10)).a;HE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=HE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new IE(a,e)}cE(a,1,c,1);cE(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new IE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",dC(a),!1;null!=a.f&&a.Y&&jC(a.Y,a.f,!0);null!=a.i&& -a.Y&&jC(a.Y,a.i,!1);g=JE(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new KE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];cE(a,1,g,0)}dC(a);return!0} -function LE(a,b){var c,d,e,f,g,i,h,l;sC(a);c=f=0;l=new PB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=IB(l);a.sb=0;for(d=1;d<=g;++d)if(h=MB(l),On(h),!E(h,bh))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new wC(a,h);if(0==a.Y.s)return yC(a,"ERROR - problems in reading/processing molecule !"),iB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return yC(a,"ERROR - strange reaction - fixing !"),iB(),!1;if(3<i)return yC(a,"ERROR - strange reaction !"),iB(),!1;1<a.sb&&!e&&cC(a,pf);e&&!a.Ab&&cC(a,$f);!e&&a.Ab&& -cC(a,tf);e?(cE(a,1,f,1),cE(a,f+1,c-1,2),cE(a,c,a.sb,3)):cE(a,1,a.sb,0);dC(a);return!0}function rq(a,b){a.ib=!0;a.I=b} -function vq(a,b){var c,d;if(0==b)return!1;aE(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:oC(a);d=a.Z;d.a=d.b;d.b.c=null;ME(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;NE(a,KD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new zu("Cannot redo. Index is out of range."); -if(!d.a.c)throw new zu(Yb);d.a=d.a.c;NE(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=ut(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(rq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=cD(d),kC(a,d,!1),null!=a.qb&&RB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=ut(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(rq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=cD(d),kC(a,d,!1),null!=a.qb&&RB(a.qb,null));break;case 101:a.Fb&&ED(a.Fb);a.Fb=new OE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new PE(a):a.yb._b.c.$?QE(a.yb._b.c): -lC(a.yb);break;case 113:a.a&&ED(a.a);a.a=new OE(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,eC(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=RE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(dE,k,-1,4,1);eE(a.Y,d);a.kb=!0;a.Y=new UD(a.Y);d=J(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;xC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,SE(a.Y,a.Y.C),a.Y.C=0,bE(a)):0<a.Y.D&&(a.kb=!0,TE(a.Y,a.Y.D), -a.Y.D=0,bE(a));UE(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new zA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new rA(c),xA(i,g),g.c=c,My(g.d,a);Kx(a,i);a.D=i}yA(a.D,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(ED(a.n),a.n=null);0==a.Y.C&&(a.n=new OE(2,a));a.c=18; -break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,bE(a)),18==a.c&&(d=Tn((sq(),tq)._b.a.gb,Sg),VE(a.Y,a.Y.C,d),bE(a)),UE(a.Y))}dC(a);return!0} -function oq(a){var b,c,d;d=zC(a);c=j;if(a.Ab){var e,f,g;g=Mr([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)RE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(WE(g[1][0],3)+WE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ka+XE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ka+XE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new YE(a,a.eb,a.sb)),c=XE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function ZE(a,b,c,d){var e;e=c;var f=d,g,i;(g=$E(b),i=0!=(b.e&2),g||i)?(a.Ab?yA((!a.v&&(a.v=$B(a,!0)),a.v),a,e,f):yA((!a.u&&(a.u=$B(a,!1)),a.u),a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=aF(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){b=0;for(e=1;13>=e;++e)if(c<e*(a.X+a.R)){b=e;break}c=0;for(e=1;e<=aC+2;++e)if(d<e*(a.X+a.R)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",dC(a), -!0;if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=vq(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)SE(a.Y,a.Y.C),a.Y.C=0,bE(a);else{if(106==a.b)return!0;if(108==a.b)bF(a.Y,a.Y.C,0),bE(a);else if(157==a.b)bF(a.Y,a.Y.C,1),bE(a);else if(158==a.b)bF(a.Y,a.Y.C,-1),bE(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):bE(a); -else if(206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(230==a.b)a.N=3,bE(a);else if(233<=a.b&&262>a.b)dF(a.Y,!1),bE(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;VE(a.Y,a.Y.C,Tn(a.yb.e._b.a.gb,Sg));bE(a)}else if(105==a.b)eF(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Tn((sq(),tq)._b.a.gb,Sg),1>d.length&&(d=Nc),VE(a.Y,a.Y.C,d)),bE(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(0<a.Y.D)if(104==a.b)TE(a.Y, -a.Y.D),a.Y.D=0,bE(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])rq(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;SE(d,c);d.a[c]=0}a.Y.D=0;bE(a)}else if(201==a.b)fF(a.Y,a.Y.D),bE(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),bE(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,bE(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,bE(a); -else if(206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(107==a.b){if(!a.yb.b)return!0;d=Tn(a.yb.e._b.a.gb,Sg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;bE(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new hE(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(gF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<= -a.b&&229>=a.b?(a.Y.K=c,a.Y.N=d,a.N=2,cF(a.Y)):300<a.b?(gF(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Tn((sq(),tq)._b.a.gb,Sg),1>d.length&&(d=Nc),VE(a.Y,1,d))):230==a.b?iC(a,null):233<=a.b&&262>a.b?(gF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,dF(a.Y,!0)):iB();bE(a)}else e=!1;e&&(UE(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,dC(a))}return e} -function hF(a,b,c,d){var e,f;if(a.y||!a.gb||$E(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=iF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)SE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),TE(b,e),0<iF(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){rq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,L(K(Math.round(h))));b.i[b.u]=b.s;0<iF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;rq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if(aF(b)||$E(b))$D(a.Y,e),a.N= -5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(dE,k,-1,4,1);eE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;aE(a);a.kb=!0;dC(a);a.Lb=c;a.Mb=d;return!0} -function jF(a,b,c,d){var e,f,g;if(!a.y&&!$E(b)){c-=a.X;d-=2*a.X;g=!1;f=0;b=1;a:for(;b<=a.sb;++b){e=a.eb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,r=void 0,l=void 0,o=0,r=((ND(),SD)?350:170)+1,n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<r&&(r=l,o=n);o*=-1;for(n=1;n<=e.s;++n)l=i-e.I[n],m=h-e.L[n],l=l*l+m*m,l<r&&(r=l,o=n);e=o;if(0!=e){a.eb[b].C=0<e?e:0;a.eb[b].D=0>e?-e:0;f=b;g=!0;0<a.eb[b].C&&null!=a.pb&&RB(a.pb,F($C,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= -0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;aE(a);a.kb=!0;dC(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} -function kF(a){if(a.y)return!0;a.ib=!1;a.O=dh;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=iF(b,b.s),6>b.y[c]&&(lF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),SE(b,b.s));b.B=!1;bE(a)}else a:{var b=a.Y,e,f;c=iF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):rq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],rq(b.k,"Not possible connection !")):(b.H[b.t]= -c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=L(K(aD((b.I[b.E]+b.I[c])/2))),b.M[b.t]=L(K(aD((b.L[b.E]+b.L[c])/2))))}}gE(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,KD(b),b.a.c=c),bE(a),a.q=!1)}else 5==a.N&&(gE(a.Y),bE(a));0<a.N&&(a.C=!1,aE(a),a.kb=!0,UE(a.Y),mF(a.Y),dC(a),a.N=0,a.e=!1);if(SD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,aE(a),a.kb=!0,dC(a);return!0}function aE(a){a.jb=!1;a.lb=!1;a.kb=!1} -function cC(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(tf)?a.Ab=!1:-1<b.indexOf($f)&&(a.Ab=!0);-1<b.indexOf("noautoez")?a.o=!1:-1<b.indexOf("autoez")&&(a.o=!0);-1<b.indexOf("nostereo")?a.Ib=!1:-1<b.indexOf("stereo")&&(a.Ib=!0); 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if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&bF(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,bF(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(240==a.k.b)$(a,0),a.C= -a.s,$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=4;else if(260==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=4,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(261==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(241==a.k.b)$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=4;else if(243==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),c=3;else if(238==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]= -3,a.o=!1,c=2;else if(249==a.k.b)$(a,0),a.C=a.s,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=2;else if(250==a.k.b)$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=1;else 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function cF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])FF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,FF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){rq(a.k,"ERROR - cannot add aromatic spiro ring 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-b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;r=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(r=-r,m=0);n=a.I[b]+o*e-r*g;r=a.L[b]+r*e+o*g;for(d=1;d<=i;++d)gF(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=r+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)gF(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)lF(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[CF(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[CF(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,q,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=L(K(aD((a.I[b]+a.I[e])/2))),a.M[c]=L(K(aD((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;lF(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=L(K(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=L(K(aD((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(lF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=L(K(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(aD((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(lF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=L(K(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(aD((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(SE(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&EF(a,i);-1<l&&(a.C=l)} -function FF(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)gF(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function EF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=iF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function CF(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function GF(a,b,c){var d,e,f,g;e=dh;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Ls(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Ls(c[d])&&!zs(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Fs(c[d],e)&&(b[d]=g,c[d]=dh,++f);if(f==a.s)break}return g==a.s} -function fE(a){var b,c,d;b=v(dE,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{eE(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;gE(a)}} -function eE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function bF(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=HF(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&rq(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?rq(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?rq(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?rq(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:rq(a.k,"Charge change not possible on the halogen !");break;case 18:rq(a.k, -"Use X button to change charge on the X atom !")}} -function JE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,q,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,q,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&SE(a,c);fE(a);rq(a.k,"Smaller part(s) removed !");return 1} -function iF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function mF(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];UE(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),UE(a));4==a.r[d]&&(a.r[d]=1)}} -function BF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function xC(a){var b;IF(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);gE(a);UE(a)} -function gF(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),jD(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),jD(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),jD(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),jD(a.d,b,a.d.length),a.d=b,b=v(js,k,1,c,0),jD(a.c,b,a.c.length),a.c=b,b=v(js,k,1,c,0),jD(a.n,b,a.n.length),a.n=b,b=v(dE,k,-1,c,1),jD(a.I,b,a.I.length),a.I=b,b=v(dE,k,-1,c,1),jD(a.L,b,a.L.length),a.L=b,b=Mr([c,7]),jD(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),jD(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function CE(a,b,c,d,e,f){var g;g=L(K(aD(a.I[b]-c/2)));f||(g-=d-c);a=L(K(aD(a.L[b]-~~(e/2))));return new ty(g-1-2,a-2,d+1+4,e+4)} -function lF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),jD(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),jD(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),jD(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),jD(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),jD(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),jD(a.M,c,a.M.length),a.M=c,b=v(js,k,1,b,0),jD(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function XE(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(ND(),aa);i+="JME 2013-04-10 "+new xD+"\n \n";i+=WE(a.s,3)+WE(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=oF(0.055999999999999994*(a.I[e]-c),10,4)+oF(0.055999999999999994*(g-a.L[e]),10,4)+oF(0,10,4);h=BE(a,e);1==h.length?h+=" ":2==h.length?h+=ea:3<h.length&&(h="Q "); -i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+WE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=WE(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:JF(a,e)&&(g=2),c=WE(a.G[e],3)+WE(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=WE(a.H[e],3)+WE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=WE(a.H[e],3)+WE(a.G[e],3)),i+=c+WE(g,3)+WE(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+WE(e,4)+WE(a.z[e],4)+aa);return i+"M END\n"} -function pF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,H,B,N,O,V,ca,M,gc,zc,Mf,wb,Id,Jd,Kd,hb,Ac;o=v(I,q,-1,a.s+10,1);n=v(I,q,-1,a.s+10,1);l=v(I,q,-1,a.s+1,1);m=v(I,q,-1,7,1);wb=v(I,q,-1,a.s+1,1);w=v(KF,k,-1,a.s+1,2);H=v(KF,k,-1,a.t+1,2);gc=0;if(0==a.s)return j;JE(a,!0);Mf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Mf=!1;break}if(a.k.r&&Mf){LF(a);mF(a);MF(a,H);NF(a,w,H);var Eb,md,Te,Xb,oe,nd,od,db,LG,Md,t,wa,km,lm,Pr,$e,Na,mm,nm,Dc,om;Eb=v(I,q,-1,a.s+1,1);md=v(I,q,-1,a.s+1,1);db=v(OF,k,-1,a.s+1,3);var Qr=a.s,pm, -fh,Rr,Zf,nj,ue,af;nj=v(OF,k,-1,Qr+2,3);ue=v(I,q,-1,100,1);af=5;Zf=0;ue[0]=3;nj[1]=lh;nj[2]=mh;Rr=2;if(!(3>Qr))for(;af<ue[Zf]*ue[Zf];){fh=0;for(pm=!0;pm&&fh<=Zf&&af>=ue[fh]*ue[fh];)0==af%ue[fh]?pm=!1:++fh;if(pm){nj[++Rr]=Is(af);if(Rr>=Qr)break;Zf<ue.length-1&&(++Zf,ue[Zf]=af)}af+=2}for(t=1;t<=a.s;++t){for(wa=nm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(nm*=a.f[wa]);mm=a.b[t];18==mm&&(om=a.n[t],nd=om.charCodeAt(0)-65+1,od=0,1<om.length&&(od=om.charCodeAt(1)-97),0>nd&&(nd=0),0>od&&(od=0),mm=28*nd+od); -$e=0;-2>a.z[t]?$e=1:-2==a.z[t]?$e=2:-1==a.z[t]?$e=3:1==a.z[t]?$e=4:2==a.z[t]?$e=5:2<a.z[t]&&($e=6);Dc=1;db[t]=Is(nm);Dc*=126;db[t]=Ds(db[t],Is(a.w[t]*Dc));Dc*=7;db[t]=Ds(db[t],Is($e*Dc));Dc*=7;db[t]=Ds(db[t],Is(mm*Dc));Dc*=783;db[t]=Ds(db[t],Is(a.y[t]*Dc))}for(oe=0;!GF(a,Eb,db);){Pr=!1;for(t=1;t<=a.s;++t)Eb[t]!=md[t]&&(md[t]=Eb[t],Pr=!0);if(Pr){for(t=1;t<=a.s;++t){db[t]=eh;for(wa=1;wa<=a.y[t];++wa)db[t]=Ms(db[t],nj[Eb[a.F[t][wa]]])}oe=0}else if(0<oe){for(t=1;t<=a.s;++t)db[t]=eh;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Eb[t]==Eb[wa]){db[t]=lh;break a}}else{for(t=1;t<=a.s;++t){db[t]=eh;for(wa=1;wa<=a.y[t];++wa)Te=a.F[t][wa],db[t]=Ms(db[t],Is(a.b[Te]*a.f[CF(a,t,Te)]))}oe=1}GF(a,Eb,db);for(t=1;t<=a.s;++t)db[t]=Is(md[t]*a.s+Eb[t])}for(t=1;t<=a.s;++t)md[t]=Eb[t];for(Na=1;Na<=a.s;++Na)for(t=1;t<=a.s;++t)if(md[t]==Na){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Na];a.z[t]=a.z[Na];a.I[t]=a.I[Na];a.L[t]=a.L[Na];a.y[t]=a.y[Na];a.b[Na]=a.b[0];a.z[Na]=a.z[0]; -a.I[Na]=a.I[0];a.L[Na]=a.L[0];a.y[Na]=a.y[0];md[t]=md[Na];md[Na]=Na;a.n[0]=a.n[t];a.n[t]=a.n[Na];a.n[Na]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Na];a.c[Na]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Na];a.w[Na]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Eb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Eb[a.G[t]],a.H[t]=Eb[a.H[t]],a.G[t]>a.H[t]&&(Md=a.G[t],a.G[t]=a.H[t],a.H[t]=Md,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){lm=km= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<km?(km=a.G[wa],lm=a.H[wa],Xb=wa):a.G[wa]==km&&a.H[wa]<lm&&(lm=a.H[wa],Xb=wa);Md=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Md;Md=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Md;Md=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Md;Md=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Md;LG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=LG}xC(a);UE(a);MF(a,H);NF(a,w,H)}else{MF(a,H);a.f=v(I,q,-1,a.t+1,1);for(r=1;r<=a.t;++r)a.f[r]=a.r[r]}c=1;a.a=v(I,q,-1,a.s+1,1);Ac=1;a.a[1]=1;for(ca=0;;){M=0;for(r=1;r<=a.y[c];++r)if(g=a.F[c][r],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=wb[c]){zc=!0;for(N=1;N<=gc;++N)if(o[N]==c&&n[N]==g||o[N]==g&&n[N]==c){zc=!1;break}zc&&(++gc,o[gc]=c,n[gc]=g)}}else m[++M]=g;if(0==M){if(Ac==a.s)break;c=l[ca--]}else if(1==M)wb[m[1]]=c,c=m[1],a.a[c]=++Ac;else{l[++ca]=c;e=0;for(r=1;r<=M;++r)if(h=CF(a,m[r],c),!H[h]){e=m[r];break}if(0==e)for(r=1;r<=M;++r)if(h=CF(a,m[r],c),2==a.f[h]||3==a.f[h]){e=m[r];break}0==e&&(e=m[1]);wb[e]=c;c=e;a.a[e]=++Ac}}wb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);O=v(KF,k,-1,a.s+1,2);Id=v(KF,k,-1,a.s+1,2);f=Ac=ca=0; -for(r=1;r<=a.s;++r)if(1==a.a[r]){c=r;break}a:for(;;){0<f&&(wb[c]=f);b[++Ac]=c;for(a.a[c]=0;;){M=e=0;V=a.s+1;r=1;b:for(;r<=a.y[c];++r){g=a.F[c][r];for(B=1;B<=gc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.a[g]&&(++M,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ca)break a;Id[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Jd=v(I,q,-1,a.t+1,1);Kd=v(I,q,-1,a.s+1,1);if(a.k.Ib){var NG=wb,PK=gc,Sr,OG,gh,ve,Tr,Ur,La,oj,Vr;gh=v(I,q,-1,a.s+1,1);for(La=1;La<=a.s;++La)gh[b[La]]=La;Tr=v(KF, -k,-1,a.t+1,2);for(La=1;La<=a.s;++La)Sr=b[La],OG=NG[Sr],ve=CF(a,Sr,OG),0!=ve&&(PF(a,ve,gh,Jd,H),Tr[ve]=!0);for(La=1;La<=a.t;++La)Tr[La]||PF(a,La,gh,Jd,H);La=1;a:for(;La<=a.s;++La)if(!(2>a.y[La]||4<a.y[La])){Ur=Vr=0;for(oj=1;oj<=a.y[La];++oj){ve=CF(a,La,a.F[La][oj]);if(5==a.f[ve])continue a;1==a.r[ve]&&0!=QF(a,ve,La)&&++Vr;2==a.r[ve]&&(Ur=a.F[La][oj])}if(0!=Vr)if(0<Ur){var ga=a,QG=La,bf=gh,Qc=Kd,ic=void 0,pj=void 0,Ec=void 0,we=void 0,Fc=void 0,qm=void 0,rm=void 0,sm=void 0,Nd=void 0,Rc=void 0,Sc=void 0, -Wr=void 0,qj=void 0,Od=void 0,rj=void 0,xe=void 0,sj=void 0,Xr=void 0,tj=void 0,ye=void 0,RG=void 0,cf=void 0,SG=void 0,Yr=void 0,uj=void 0,df=void 0,Sc=1,pj=QG,ic=v(I,q,-1,ga.s+1,1);for(ic[1]=QG;;){Wr=!1;for(Rc=1;Rc<=ga.y[pj];++Rc)if(Ec=ga.F[pj][Rc],!(Ec==ic[1]||Ec==ic[Sc-1]))if(we=CF(ga,pj,Ec),2==ga.r[we]&&5!=ga.f[we]){pj=ic[++Sc]=Ec;Wr=!0;break}if(!Wr)break}if(!(0==Sc%2||2>ga.y[ic[Sc]]||3<ga.y[ic[Sc]])){df=ic[1];Fc=ic[~~((Sc+1)/2)];Nd=ic[Sc];cf=ye=xe=Od=0;Yr=Xr=!1;for(Rc=1;Rc<=ga.y[df];++Rc)Ec= -ga.F[df][Rc],we=CF(ga,df,Ec),1!=ga.r[we]||5==ga.f[we]||(0==Od?Od=Ec:xe=Ec);0<bf[xe]&&bf[Od]>bf[xe]&&(qm=Od,Od=xe,xe=qm);qj=Od;0==Od&&(qj=xe,Xr=!0);for(Rc=1;Rc<=ga.y[Nd];++Rc)Ec=ga.F[Nd][Rc],we=CF(ga,Nd,Ec),1!=ga.r[we]||5==ga.f[we]||(0==ye?ye=Ec:cf=Ec);0<bf[cf]&&bf[ye]>bf[cf]&&(qm=ye,ye=cf,cf=qm);tj=ye;0==ye&&(tj=cf,Yr=!0);rj=QF(ga,CF(ga,df,Od),df);sj=QF(ga,CF(ga,df,xe),df);RG=QF(ga,CF(ga,Nd,ye),Nd);SG=QF(ga,CF(ga,Nd,cf),Nd);1<(0>rj+sj?-(rj+sj):rj+sj)||0!=RG||0!=SG?rq(ga.k,"Bad stereoinfo on allene !"): -(rm=ga.I[ic[Sc-1]]-ga.I[Nd],sm=ga.L[ic[Sc-1]]-ga.L[Nd],uj=Math.sqrt(rm*rm+sm*sm),0.001>uj&&(uj=0.001),0<(ga.L[tj]-ga.L[ic[Sc-1]])*(rm/uj)-(ga.I[tj]-ga.I[ic[Sc-1]])*(sm/uj)?Qc[Fc]=1:Qc[Fc]=-1,Xr&&(Qc[Fc]*=-1),Yr&&(Qc[Fc]*=-1),qj==Od&&0>rj&&(Qc[Fc]*=-1),qj==xe&&0>sj&&(Qc[Fc]*=-1),bf[qj]>bf[tj]&&(Qc[Fc]*=-1))}}else b:{var qb=a,Wa=La,Zr=NG,TG=gh,UG=o,VG=n,QK=PK,tm=Kd,um=void 0,Tc=void 0,$r=void 0,hh=void 0,ya=void 0,ih=void 0,qd=void 0,vj=void 0,Pd=void 0,Pb=void 0,da=void 0,ba=void 0,ze=void 0,vm=void 0, -Uc=void 0,G=void 0,wm=void 0,ba=v(I,q,-1,4,1),vm=v(I,q,-1,4,1),wj=void 0,Vc=void 0,xm=void 0,ym=void 0,as=void 0,xj=void 0,xj=-1;0<Zr[Wa]&&(ba[++xj]=Zr[Wa]);for(Vc=1;Vc<=QK;++Vc)UG[Vc]==Wa&&(ba[++xj]=VG[Vc]),VG[Vc]==Wa&&(ba[++xj]=UG[Vc]);for(Vc=xj+1;Vc<qb.y[Wa];++Vc){as=qb.s+1;xm=1;c:for(;xm<=qb.y[Wa];++xm){wj=qb.F[Wa][xm];for(ym=0;ym<Vc;++ym)if(wj==ba[ym])continue c;TG[wj]<as&&(as=TG[wj],ba[Vc]=wj)}}0==Zr[Wa]&&0<qb.w[Wa]?(ba[3]=ba[2],ba[2]=ba[1],ba[1]=ba[0],ba[0]=-1):0<qb.w[Wa]&&(ba[3]=ba[2],ba[2]= -ba[1],ba[1]=-1);for(ya=vj=ih=hh=wm=qd=Pb=0;4>ya;++ya)0>=ba[ya]||(um=CF(qb,Wa,ba[ya]),vm[ya]=QF(qb,um,Wa),0<vm[ya]?(++Pb,wm=ba[ya],ih=ba[ya]):0>vm[ya]?(++qd,hh=ba[ya],ih=ba[ya]):vj=ba[ya]);Pd=Pb+qd;G=v(I,q,-1,4,1);Uc=0;if(3==qb.y[Wa]){if(1==Pb&&1==qd||3==Pd&&0<Pb&&0<qd){rq(qb.k,"Error in C3H stereospecification !");break b}ze=ba[0];1==Pd?ze=ih:2==Pd&&(ze=vj);da=AF(qb,Wa,ze,ba);G[0]=ih;G[1]=-1;G[2]=da[2];G[3]=da[1];0<Pb?Uc=1:Uc=-1}else if(4==qb.y[Wa])if(1==Pd)da=AF(qb,Wa,ih,ba),G[0]=da[0],G[1]=da[3], -G[2]=da[2],G[3]=da[1],0<Pb?Uc=1:Uc=-1;else{ze=ba[0];1<vj&&(ze=vj);1==Pb?ze=wm:1==qd&&(ze=hh);da=AF(qb,Wa,ze,ba);Tc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)um=CF(qb,Wa,da[ya]),Tc[ya]=QF(qb,um,Wa);if(4==Pd){if(0==Pb||0==qd){rq(qb.k,"Error in C4 stereospecification !");break b}if(1==Pb||1==qd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],Uc=Tc[0];else{for(ya=0;4>ya;++ya)-1==Tc[ya]&&(Tc[ya]=0);Pd=2}}else if(3==Pd)if(3==Pb||3==qd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],0<Pb?Uc=-1:Uc=1;else{1==Pb?Pb=$r=1:qd= -$r=-1;for(ya=0;4>ya;++ya)Tc[ya]==$r&&(Tc[ya]=0);Pd=2}if(2==Pd)if(1==Pb&&1==qd)da[1]==hh?(da[1]=da[2],da[2]=da[3]):da[2]==hh&&(da[2]=da[3]),G[0]=wm,G[1]=hh,G[2]=da[2],G[3]=da[1],Uc=1;else{if(Tc[0]==Tc[1]||Tc[1]==Tc[2]){rq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Tc[0]?(G[0]=da[0],G[1]=da[2],G[2]=da[1],G[3]=da[3]):(G[0]=da[1],G[1]=da[3],G[2]=da[2],G[3]=da[0]);1<Pb?Uc=1:Uc=-1}}var jb=void 0;ba[0]==G[1]?(jb=G[0],G[0]=G[1],G[1]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[0]==G[2]?(jb=G[2],G[2]=G[0], -G[0]=jb,jb=G[1],G[1]=G[3],G[3]=jb):ba[0]==G[3]&&(jb=G[3],G[3]=G[0],G[0]=jb,jb=G[1],G[1]=G[2],G[2]=jb);ba[1]==G[2]?(jb=G[1],G[1]=G[2],G[2]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[1]==G[3]&&(jb=G[1],G[1]=G[3],G[3]=jb,jb=G[2],G[2]=G[3],G[3]=jb);G[2]==ba[2]?tm[Wa]=1:G[2]==ba[3]?tm[Wa]=-1:rq(qb.k,"Error in stereoprocessing ! - t30");tm[Wa]*=Uc}}}hb=new iD;i=v(I,q,-1,a.s+1,1);for(r=1;r<=a.s;++r)i[b[r]]=r;for(r=1;r<=a.s;++r){c=b[r];O[c]&&cn(hb.a,ra);0<wb[r]&&RF(a,c,wb[c],hb,Jd);var jh=w[c],Gb=void 0,yj=void 0, -kh=void 0,R=void 0,R=Nc,Gb=!1;0!=a.z[c]&&(Gb=!0);0!=Kd[c]&&(Gb=!0);kh=-1;for(yj=1;yj<=a.x;++yj)if(a.p[yj][0]==c){kh=a.p[yj][1];break}-1<kh&&(Gb=!0);a.k.Hb&&0<a.d[c]&&(Gb=!0,kh=1);switch(a.b[c]){case 2:R=Ab;break;case 3:jh?R="c":R=Db;break;case 4:jh?(R=qf,0<a.w[c]&&(Gb=!0)):R=cc;break;case 5:jh?R="o":R=lc;break;case 7:jh?(R="p",0<a.w[c]&&(Gb=!0)):R=nc;break;case 8:jh?R=jg:R=yc;break;case 13:jh?R=mg:R=Cc;Gb=!0;break;case 6:R=Gc;Gb=!0;break;case 9:R=Ob;break;case 10:R=Jb;break;case 11:R=Cb;break;case 12:R= -Vb;break;case 1:R=Tb;Gb=!0;break;case 19:R=oc;Gb=!0;break;case 20:R=pc;Gb=!0;break;case 21:R=qc;Gb=!0;break;case 22:R=rc;Gb=!0;break;case 18:Gb=!0,R=a.n[c],(E(R,ta)||E(R,Zc)||E(R,vb))&&(Gb=!1)}Gb&&(R=Oc+R,1==Kd[c]?R+=ub:-1==Kd[c]&&(R+="@@"),1==a.w[c]?R+=Tb:1<a.w[c]&&(R+=Tb+a.w[c]),0!=a.z[c]&&(0<a.z[c]?R+=ua:R+=za,1<Lj(a.z[c])&&(R+=Lj(a.z[c]))),-1<kh&&(R+=kb+kh),R+=Wc);cn(hb.a,R);for(B=1;B<=gc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&RF(a,o[B],n[B],hb,Jd),9<B&&cn(hb.a,"%"),dn(hb,j+ -(new T(B)).a);Id[c]&&cn(hb.a,sa)}return Sn(hb.a)} -function SE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)oC(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function TE(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&SE(a,c);0==a.y[d]&&SE(a,d)} -function LF(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=CF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&SE(a,c)}}}function IF(a){var b;b=a.b.length;a.F=Mr([b,7]);a.y=v(I,q,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function NF(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,q,-1,a.t+1,1);o=v(KF,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[CF(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:JF(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(KF,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function gE(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=L(K(aD((a.I[b]+a.I[c])/2))),a.M[d]=L(K(aD((a.L[b]+a.L[c])/2)))}function MF(a,b){var c;for(c=1;c<=a.t;++c)DE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function BE(a,b){var c;c=(ND(),gC)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function JF(a,b){return 2==a.r[b]?!0:!1}function DE(a,b,c){var d,e,f,g;g=1;a.a=v(I,q,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function eF(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=Mr([b+5,2]),jD(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function eC(a){var b;a.x=0;a.q=0;pF(a);for(b=1;b<=a.s;++b)a.C=b,eF(a);a.C=0} -function RE(a){var b,c;b=v(dE,k,-1,4,1);eE(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function $D(a,b){var c,d,e,f,g,i,h,l;c=v(dE,k,-1,4,1);eE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;eE(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function nF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function VE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&bD(c,Wc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(va)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(ja)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Tb);g=Kj(c.indexOf(ua),c.indexOf(za));if(-1<d){i=uu(c,d+1);try{a.k.x=wB(i,10)}catch(h){if(h=Ei(h),y(h,73))a.k.x=0;else throw h;}a.C=b;eF(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=E(d,Db)?3:E(d,Ab)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,yc)?8:E(d,Ob)?9:E(d,Jb)?10:E(d,Cb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Cc)?13:E(d,Gc)?6:E(d,oc)?19:E(d,pc)?20:E(d,qc)?21:E(d,rc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=KC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=KC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=KC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=KC(c,g++);for(;45==e;)--d,e=KC(c,g++)}a.z[b]=d}}} -function jC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new QB(b);try{for(;b.j=JB(b,b.a),b.j<b.i;)d=XC(wB(MB(b),10)).a,c=e=XC(wB(MB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ei(f),y(f,73))an(f);else throw f;}}function RF(a,b,c,d,e){b=CF(a,b,c);5!=a.f[b]&&JF(a,b)?cn(d.a,rb):3==a.r[b]?cn(d.a,ja):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),cn(d.a,e)):1==e[b]?cn(d.a,Va):-1==e[b]&&cn(d.a,Pc)} -function fF(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,rq(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:rq(a.k,"Stereomarking allowed only on single and double bonds!")} -function PF(a,b,c,d,e){var f,g,i,h,l,m,o,n,r;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=CF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=CF(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=CF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=CF(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,r=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=r?0-r:r))rq(a.k,"Not unique E/Z geometry !");else{i=CF(a,b,e);f=CF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=CF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<r||0>o&&0>r?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function HF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=CF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(JF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function QF(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function UE(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=HF(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function hE(a){zF(this);this.k=a;this.x=this.t=this.s=0} -function 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OB(f);MB(g);MB(g);i=XC(wB(MB(g),10)).a; -for(e=1;e<=i;++e)c=XC(wB(MB(g),10)).a,this.z[c]=XC(wB(MB(g),10)).a}if(0==f.indexOf("M APO")){g=new OB(f);MB(g);MB(g);i=XC(wB(MB(g),10)).a;for(e=1;e<=i;++e)c=XC(wB(MB(g),10)).a,f=XC(wB(MB(g),10)).a,this.C=c,$(this,0),VE(this,this.s,oc+f),this.C=0}}LF(this);xC(this)}} -function wC(a,b){var c,d,e,f,g;hE.call(this,a);0==b.indexOf(ha)&&(b=b.substr(1,b.length-1));bD(b,ha)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new OB(b);d=XC(wB(MB(f),10)).a;e=XC(wB(MB(f),10)).a;for(c=1;c<=d;++c)g=MB(f),gF(this),VE(this,this.s,g),this.I[c]=(new WC(TC(MB(f)))).a,this.L[c]=-(new WC(TC(MB(f)))).a;for(c=1;c<=e;++c)if(lF(this),this.G[c]=XC(wB(MB(f),10)).a,this.H[c]=XC(wB(MB(f),10)).a,this.r[c]=XC(wB(MB(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= -1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else 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+M+v,q);if(0<f.E||0<f.F)if(X(g,104==f.o.d?(yz(),Gz):(yz(),Mz)),0<f.E&&106!=f.o.d&&(v=n[f.E],NC(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(ca+1)*R,J=(ca+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=O(N(cD(f.K[h]+q))),E[1]=O(N(cD(f.K[o]+q))),v[0]=O(N(cD(f.N[h]-J))),v[1]=O(N(cD(f.N[o]-J))),E[3]=O(N(cD(f.K[h]-q))),E[2]=O(N(cD(f.K[o]-q))),v[3]=O(N(cD(f.N[h]+J))),v[2]=O(N(cD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(ca= +g,j=E,R=v,ca.o&&(OC(ca,!1),PC(ca,eD(ca,j,R,5,!0)))),106==f.o.d&&jD(f,f.I[f.F],f.J[f.F]))){ca=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ca;if(ca>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,(yz(),Gz));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],NC(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,(yz(),Dz)),Y(e,c-1,0,c-1,b-1)):(X(e,Oz(fC)),Y(e,c-1,0,c-1,b-1),X(e,fC),Y(e,c-2,0,c-2,b-1),X(e,gC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,(yz(),Jz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new aA(Vb,0,13),a.X=new QA(a.U),null!=a.cb&&(d=RA(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,X(e,(yz(),Fz)),XC(e,a.U),YC(e,a.cb,c,b)));ZC(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function VC(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(OC(b,!1),PC(b,eD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function kD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,fC);nA(d,0,0,b,c);a.pb?(X(d,(yz(),Dz)),c=14*(a.Z+a.T),NC(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,Oz(fC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,gC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)MC(a,d,b,1),MC(a,d,b,2);a.d=c;ZC(a.Vb,a.Rb,0,0)}} +function SC(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);RC(a,b,c+o-j,f,d-4-j-1,e,h)} +function lD(a,b,c){var d,e,f,g,j,h;mD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=nD(b);b=new YB(b,j,!0);e=l;for(d=1;5>=d;++d)e=oD(b,j);d=pD(DB(Rn(e.substr(0,3)),10)).b;g=pD(DB(Rn(e.substr(3,3)),10)).b;oD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=oD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new qD(a,f)}EC(a,1,d,1);EC(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new qD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",BC(a),!1;null!=a.j&&a.$&&rD(a.$,a.j,!0);null!=a.k&& +a.$&&rD(a.$,a.k,!1);j=sD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new tD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];EC(a,1,j,0)}c&&BC(a);return!0}function sq(a,b){a.lb=!0;a.K=b}function dD(a,b){100>b&&(!mC[b]&&(mC[b]=new aA(Vb,0,b)),!oC[b]&&Wr(oC,b,new QA(mC[b])),a.n=mC[b],a.o=oC[b])} +function wq(a,b){var c,d;if(0==b)return!1;AC(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:JC(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;uD(a,vD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Gu("Cannot redo. Index is out of range.");if(!d.b.d)throw new Gu(Yb); +d.b=d.b.d;uD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=At(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(sq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=wD(d),xD(a,d,!1,!0),null!=a.tb&&$B(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=At(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(sq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=wD(d),xD(a,d,!1,!0),null!=a.tb&&$B(a.tb,null));break;case 101:a.Mb&&yD(a.Mb);a.Mb=new zD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new AD(a):a.Eb.hc.d._?BD(a.Eb.hc.d):CD(a.Eb);break;case 114:a.c&& +yD(a.c);a.c=new zD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,DD(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=ED(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(FC,m,-1,4,1);GC(a.$,d);a.nb=!0;a.$=new sC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;FD(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,GD(a.$,a.$.E),a.$.E=0,CC(a)):0<a.$.F&&(a.nb=!0,HD(a.$,a.$.F),a.$.F=0,CC(a));ID(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new GA;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new zA(c),FA(j,g),g.d=c,Sy(g.e,a);Qx(a,j);a.F=j}JD(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(yD(a.p),a.p=null);0==a.$.E&&(a.p=new zD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,CC(a)),18==a.e&&(d=Vn((tq(),uq).hc.b.hb,Sg),KD(a.$,a.$.E,d),CC(a)),ID(a.$))}BC(a);return!0} +function pq(a){var b,c,d;d=wC(a);c=l;if(a.Gb){var e,f,g;g=Qr([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)ED(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(LD(g[1][0],3)+LD(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+MD(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+MD(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new ND(a,a.gb,a.vb)),c=MD(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function OD(a,b,c,d){var e;e=c;var f=d,g,j;(g=PD(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=LC(a,!0)),a.x):(!a.w&&(a.w=LC(a,!1)),a.w),JD(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=QD(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=aD+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",BC(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",BC(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=wq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)GD(a.$,a.$.E),a.$.E=0,CC(a);else{if(106==a.d)return!0;if(108==a.d)RD(a.$,a.$.E,0),CC(a);else if(157==a.d)RD(a.$,a.$.E,1),CC(a);else if(158==a.d)RD(a.$,a.$.E,-1),CC(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):CC(a);else if(206<=a.d&&229>=a.d)a.P=2,SD(a.$),CC(a);else if(230==a.d)a.P=3,CC(a);else if(233<=a.d&&262>a.d)TD(a.$,!1),CC(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;KD(a.$,a.$.E,Vn(a.Eb.f.hc.b.hb,Sg));a.$.n=!0;CC(a)}else if(105==a.d)UD(a.$),CC(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Vn((tq(),uq).hc.b.hb,Sg),1>d.length&&(d=Oc),KD(a.$,a.$.E, +d)),CC(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,SD(a.$),CC(a);else if(0<a.$.F)if(104==a.d)HD(a.$,a.$.F),a.$.F=0,CC(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])sq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;GD(d,c);d.b[c]=0}a.$.F=0;CC(a)}else if(201==a.d)VD(a.$,a.$.F),CC(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),CC(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,CC(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,CC(a);else if(206<=a.d&&229>=a.d)a.P=2,SD(a.$),CC(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Vn(a.Eb.f.hc.b.hb,Sg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;CC(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new KC(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(WD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,SD(a.$)):300<a.d?(WD(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Vn((tq(),uq).hc.b.hb,Sg),1>d.length&&(d=Oc),KD(a.$,1,d))):230==a.d?XD(a,null,!0):233<=a.d&&262>a.d?(WD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,TD(a.$,!0)):pB();CC(a)}else e=!1;e&&(ID(a.$),a.mb=!1,a.ob=!1,a.nb=!0,BC(a))}return e} +function YD(a,b,c,d){var e,f;if(a.A||!a.ib||PD(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=ZD(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)GD(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),HD(b,e),0<ZD(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){sq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<ZD(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;sq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(QD(b)||PD(b))zC(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(FC,m,-1,4,1);GC(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;AC(a);a.nb=!0;BC(a);a.Tb=c;a.Ub=d;return!0} +function $D(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||PD(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((dC(),lC)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;aE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(aE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;AC(a);a.nb=!0;BC(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function bE(a){if(a.A)return!0;a.jb&&(a.jb=!1,CC(a));a.lb=!1;a.Q=bh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=ZD(b,b.u),6>b.A[c]&&(cE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),GD(b,b.u));b.D=!1;CC(a)}else a:{var b=a.$,e,f;c=ZD(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):sq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],sq(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(cD((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(cD((b.N[b.G]+b.N[c])/2))))}}IC(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,vD(b),b.b.d=c),CC(a),a.s=!1)}else 5==a.P&&(IC(a.$),CC(a));0<a.P&&(a.E=!1,AC(a),a.nb=!0,ID(a.$),dE(a.$),BC(a),a.P=0,a.i=!1);if(lC&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,AC(a),a.nb=!0,BC(a);return!0}function AC(a){a.mb=!1;a.ob=!1;a.nb=!1} +function aE(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,$B(a.sb,H(eE,m,81,[new T(a.f),new T(b)]))} +function fE(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Bf)?a.Gb=!1:-1<b.indexOf($f)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(wf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Ff)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,EC(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)gE(a.gb[d]),HC(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(Pf)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(nd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++aD;c&&BC(a)} +function BC(a){var b,c,d,e;b=Ny(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Fe(a.db,d,c),a.A&&e&&EC(a,1,a.vb,0),bD(a),a.A||(a.Rb=a.Fe(a.Rb,b.c,2*a.Z+a.T),kD(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Fe(a.R,a.Z,c),$C(a),a.J=a.Fe(a.J,d,a.Z),WC(a))):(bD(a),a.A||(WC(a),a.E&&(kD(a),$C(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} +function hE(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=ED(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=hD(c,h);c.o.N&&0<c.y[h]&&(j+=Ub,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=ya:j+=Ca,1<Lj(c.B[h])&&(j+=Lj(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+iE(0.055999999999999994*c.K[h],0,2)+ba+iE(0.055999999999999994*-c.N[h], 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c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&RD(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,RD(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= +a.u,Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=4,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),c=3;else if(238==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.E=a.u,a.t[a.v]=3,Z(a,0),a.q=!1,c=3;else if(242==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Z(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Z(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Z(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Z(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];GD(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)WD(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)cE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];FD(a);a.E=c+d;Z(a,0);o=a.K[a.u];q=a.N[a.u];GD(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];cE(a);a.I[a.v]=n;a.J[a.v]=c+d;FD(a);b&&(GD(a,n),HC(a))}c=4}sG(a,c);a.E=a.G;b&& +(a.E=0)} +function rG(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function SD(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])tG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,tG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){sq(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[qG(a,a.E,a.H[a.E][d])],2<d||1!=b){sq(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(FC,m,-1,2,1);rG(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)WD(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)WD(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)WD(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)cE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[qG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[qG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(cD((a.K[b]+a.K[e])/2))),a.O[c]=O(N(cD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;cE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(cD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(cD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(cE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(cD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(cD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(cE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(cD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(cD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(GD(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&sG(a,j);-1<n&&(a.E=n)} +function tG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)WD(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function sG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=ZD(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function qG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function uG(a,b,c){var d,e,f,g;e=bh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ts(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ts(c[d])&&!us(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Ns(c[d],e)&&(b[d]=g,c[d]=bh,++f);if(f==a.u)break}return g==a.u} +function HC(a){var b,c,d;b=y(FC,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{GC(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;IC(a)}} +function GC(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function RD(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=vG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&sq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?sq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?sq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?sq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:sq(a.o,"Charge change not possible on the halogen !");break;case 18:sq(a.o, +"Use X button to change charge on the X atom !")}} +function sD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&GD(a,c);HC(a);sq(a.o,"Smaller part(s) removed !");return 1} +function ZD(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function dE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];ID(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),ID(a));4==a.t[d]&&(a.t[d]=1)}} +function pG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function FD(a){var b;wG(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);IC(a);ID(a)} +function WD(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),JF(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),JF(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),JF(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),JF(a.e,b,a.e.length),a.e=b,b=y(as,m,1,c,0),JF(a.d,b,a.d.length),a.d=b,b=y(as,m,1,c,0),JF(a.p,b,a.p.length),a.p=b,b=y(FC,m,-1,c,1),JF(a.K,b,a.K.length),a.K=b,b=y(FC,m,-1,c,1),JF(a.N,b,a.N.length),a.N=b,b=Qr([c,7]),JF(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),JF(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function iD(a,b,c,d,e,f,g){var j;j=O(N(cD(a.K[c]-d/2)));g||(j-=e-d);a=O(N(cD(a.N[c]-~~(f/2))));return new zy(j-1-b,a-b,e+1+2*b,f+2*b)} +function cE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),JF(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),JF(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),JF(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),JF(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),JF(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),JF(a.O,c,a.O.length),a.O=c,b=y(as,m,1,b,0),JF(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function MD(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(dC(),aa);j+="JME 2013-10-12 "+new XF+"\n \n";j+=LD(a.u,3)+LD(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=iE(0.055999999999999994*(a.K[e]-c),10,4)+iE(0.055999999999999994*(g-a.N[e]),10,4)+iE(0,10,4);h=hD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+LD(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=LD(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:xG(a,e)&&(g=2),c=LD(a.I[e],3)+LD(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=LD(a.J[e],3)+LD(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=LD(a.J[e],3)+LD(a.I[e],3)),j+=c+LD(g,3)+LD(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+LD(e,4)+LD(a.B[e],4)+aa);return j+"M END\n"} +function kE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,R,sb,W,M,ca,Bc,Xf,yb,Kd,Ld,Md,Va,Cc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);yb=y(I,s,-1,a.u+1,1);v=y(yG,m,-1,a.u+1,2);D=y(yG,m,-1,a.v+1,2);ca=0;if(0==a.u)return l;sD(a,!0);Xf=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){Xf=!1;break}if(a.o.t&&Xf){zG(a);dE(a);AG(a,D);BG(a,v,D);var Fb,od,cf,Zb,te,pd,qd,gb,zH,Rd,w,xa,pm,qm,ws,jf,Na,rm,sm,Fc,tm;Fb=y(I,s,-1,a.u+1,1);od=y(I,s,-1,a.u+1,1);gb=y(CG,m,-1,a.u+1,3);var xs=a.u,um, +kh,ys,ig,rj,Be,kf;rj=y(CG,m,-1,xs+2,3);Be=y(I,s,-1,100,1);kf=5;ig=0;Be[0]=3;rj[1]=dh;rj[2]=eh;ys=2;if(!(3>xs))for(;kf<Be[ig]*Be[ig];){kh=0;for(um=!0;um&&kh<=ig&&kf>=Be[kh]*Be[kh];)0==kf%Be[kh]?um=!1:++kh;if(um){rj[++ys]=Qs(kf);if(ys>=xs)break;ig<Be.length-1&&(++ig,Be[ig]=kf)}kf+=2}for(w=1;w<=a.u;++w){for(xa=sm=1;xa<=a.v;++xa)(a.I[xa]==w||a.J[xa]==w)&&(sm*=a.i[xa]);rm=a.c[w];18==rm&&(tm=a.p[w],pd=tm.charCodeAt(0)-65+1,qd=0,1<tm.length&&(qd=tm.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),rm=28*pd+qd); +jf=0;-2>a.B[w]?jf=1:-2==a.B[w]?jf=2:-1==a.B[w]?jf=3:1==a.B[w]?jf=4:2==a.B[w]?jf=5:2<a.B[w]&&(jf=6);Fc=1;gb[w]=Qs(sm);Fc*=126;gb[w]=Ls(gb[w],Qs(a.y[w]*Fc));Fc*=7;gb[w]=Ls(gb[w],Qs(jf*Fc));Fc*=7;gb[w]=Ls(gb[w],Qs(rm*Fc));Fc*=783;gb[w]=Ls(gb[w],Qs(a.A[w]*Fc))}for(te=0;!uG(a,Fb,gb);){ws=!1;for(w=1;w<=a.u;++w)Fb[w]!=od[w]&&(od[w]=Fb[w],ws=!0);if(ws){for(w=1;w<=a.u;++w){gb[w]=ch;for(xa=1;xa<=a.A[w];++xa)gb[w]=Us(gb[w],rj[Fb[a.H[w][xa]]])}te=0}else if(0<te){for(w=1;w<=a.u;++w)gb[w]=ch;w=1;a:for(;w<=a.u- +1;++w)for(xa=w+1;xa<=a.u;++xa)if(Fb[w]==Fb[xa]){gb[w]=dh;break a}}else{for(w=1;w<=a.u;++w){gb[w]=ch;for(xa=1;xa<=a.A[w];++xa)cf=a.H[w][xa],gb[w]=Us(gb[w],Qs(a.c[cf]*a.i[qG(a,w,cf)]))}te=1}uG(a,Fb,gb);for(w=1;w<=a.u;++w)gb[w]=Qs(od[w]*a.u+Fb[w])}for(w=1;w<=a.u;++w)od[w]=Fb[w];for(Na=1;Na<=a.u;++Na)for(w=1;w<=a.u;++w)if(od[w]==Na){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Na];a.B[w]=a.B[Na];a.K[w]=a.K[Na];a.N[w]=a.N[Na];a.A[w]=a.A[Na];a.c[Na]=a.c[0];a.B[Na]=a.B[0]; +a.K[Na]=a.K[0];a.N[Na]=a.N[0];a.A[Na]=a.A[0];od[w]=od[Na];od[Na]=Na;a.p[0]=a.p[w];a.p[w]=a.p[Na];a.p[Na]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Na];a.d[Na]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Na];a.y[Na]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Fb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Fb[a.I[w]],a.J[w]=Fb[a.J[w]],a.I[w]>a.J[w]&&(Rd=a.I[w],a.I[w]=a.J[w],a.J[w]=Rd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){qm=pm= +a.u;Zb=0;for(xa=w;xa<=a.v;++xa)a.I[xa]<pm?(pm=a.I[xa],qm=a.J[xa],Zb=xa):a.I[xa]==pm&&a.J[xa]<qm&&(qm=a.J[xa],Zb=xa);Rd=a.I[w];a.I[w]=a.I[Zb];a.I[Zb]=Rd;Rd=a.J[w];a.J[w]=a.J[Zb];a.J[Zb]=Rd;Rd=a.t[w];a.t[w]=a.t[Zb];a.t[Zb]=Rd;Rd=a.C[w];a.C[w]=a.C[Zb];a.C[Zb]=Rd;zH=a.f[w];a.f[w]=a.f[Zb];a.f[Zb]=zH}FD(a);ID(a);AG(a,D);BG(a,v,D)}else{AG(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Cc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=yb[c]){Bc=!0;for(J=1;J<=ca;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Bc=!1;break}Bc&&(++ca,r[ca]=c,q[ca]=g)}}else o[++M]=g;if(0==M){if(Cc==a.u)break;c=n[W--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Cc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=qG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=qG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Cc}}yb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);R=y(yG,m,-1,a.u+1,2);Kd=y(yG,m,-1,a.u+1,2);f=Cc=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(yb[c]=f);b[++Cc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ca;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Kd[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Ld=y(I,s,-1,a.v+1,1);Md=y(I,s,-1,a.u+1,1);if(a.o.Pb){var BH=yb,zL=ca,zs,CH,lh,Ce,As,Bs,La,sj,Cs;lh=y(I,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)lh[b[La]]=La;As=y(yG,m,-1, +a.v+1,2);for(La=1;La<=a.u;++La)zs=b[La],CH=BH[zs],Ce=qG(a,zs,CH),0!=Ce&&(DG(a,Ce,lh,Ld,D),As[Ce]=!0);for(La=1;La<=a.v;++La)As[La]||DG(a,La,lh,Ld,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){Bs=Cs=0;for(sj=1;sj<=a.A[La];++sj){Ce=qG(a,La,a.H[La][sj]);if(5==a.i[Ce])continue a;1==a.t[Ce]&&0!=EG(a,Ce,La)&&++Cs;2==a.t[Ce]&&(Bs=a.H[La][sj])}if(0!=Cs)if(0<Bs){var ia=a,EH=La,lf=lh,Tc=Md,lc=void 0,tj=void 0,Gc=void 0,De=void 0,Hc=void 0,vm=void 0,wm=void 0,xm=void 0,Sd=void 0,Uc=void 0,Vc=void 0, +Ds=void 0,uj=void 0,Td=void 0,vj=void 0,Ee=void 0,wj=void 0,Es=void 0,xj=void 0,Fe=void 0,FH=void 0,mf=void 0,GH=void 0,Fs=void 0,yj=void 0,nf=void 0,Vc=1,tj=EH,lc=y(I,s,-1,ia.u+1,1);for(lc[1]=EH;;){Ds=!1;for(Uc=1;Uc<=ia.A[tj];++Uc)if(Gc=ia.H[tj][Uc],!(Gc==lc[1]||Gc==lc[Vc-1]))if(De=qG(ia,tj,Gc),2==ia.t[De]&&5!=ia.i[De]){tj=lc[++Vc]=Gc;Ds=!0;break}if(!Ds)break}if(!(0==Vc%2||2>ia.A[lc[Vc]]||3<ia.A[lc[Vc]])){nf=lc[1];Hc=lc[~~((Vc+1)/2)];Sd=lc[Vc];mf=Fe=Ee=Td=0;Fs=Es=!1;for(Uc=1;Uc<=ia.A[nf];++Uc)Gc= +ia.H[nf][Uc],De=qG(ia,nf,Gc),1!=ia.t[De]||5==ia.i[De]||(0==Td?Td=Gc:Ee=Gc);0<lf[Ee]&&lf[Td]>lf[Ee]&&(vm=Td,Td=Ee,Ee=vm);uj=Td;0==Td&&(uj=Ee,Es=!0);for(Uc=1;Uc<=ia.A[Sd];++Uc)Gc=ia.H[Sd][Uc],De=qG(ia,Sd,Gc),1!=ia.t[De]||5==ia.i[De]||(0==Fe?Fe=Gc:mf=Gc);0<lf[mf]&&lf[Fe]>lf[mf]&&(vm=Fe,Fe=mf,mf=vm);xj=Fe;0==Fe&&(xj=mf,Fs=!0);vj=EG(ia,qG(ia,nf,Td),nf);wj=EG(ia,qG(ia,nf,Ee),nf);FH=EG(ia,qG(ia,Sd,Fe),Sd);GH=EG(ia,qG(ia,Sd,mf),Sd);1<(0>vj+wj?-(vj+wj):vj+wj)||0!=FH||0!=GH?sq(ia.o,"Bad stereoinfo on allene !"): +(wm=ia.K[lc[Vc-1]]-ia.K[Sd],xm=ia.N[lc[Vc-1]]-ia.N[Sd],yj=Math.sqrt(wm*wm+xm*xm),0.001>yj&&(yj=0.001),0<(ia.N[xj]-ia.N[lc[Vc-1]])*(wm/yj)-(ia.K[xj]-ia.K[lc[Vc-1]])*(xm/yj)?Tc[Hc]=1:Tc[Hc]=-1,Es&&(Tc[Hc]*=-1),Fs&&(Tc[Hc]*=-1),uj==Td&&0>vj&&(Tc[Hc]*=-1),uj==Ee&&0>wj&&(Tc[Hc]*=-1),lf[uj]>lf[xj]&&(Tc[Hc]*=-1))}}else b:{var ub=a,Ya=La,Gs=BH,HH=lh,IH=r,JH=q,AL=zL,ym=Md,zm=void 0,Wc=void 0,Hs=void 0,mh=void 0,Aa=void 0,nh=void 0,sd=void 0,zj=void 0,Ud=void 0,Ob=void 0,ga=void 0,fa=void 0,Ge=void 0,Am=void 0, +Xc=void 0,K=void 0,Bm=void 0,fa=y(I,s,-1,4,1),Am=y(I,s,-1,4,1),Aj=void 0,Yc=void 0,Cm=void 0,Dm=void 0,Is=void 0,Bj=void 0,Bj=-1;0<Gs[Ya]&&(fa[++Bj]=Gs[Ya]);for(Yc=1;Yc<=AL;++Yc)IH[Yc]==Ya&&(fa[++Bj]=JH[Yc]),JH[Yc]==Ya&&(fa[++Bj]=IH[Yc]);for(Yc=Bj+1;Yc<ub.A[Ya];++Yc){Is=ub.u+1;Cm=1;c:for(;Cm<=ub.A[Ya];++Cm){Aj=ub.H[Ya][Cm];for(Dm=0;Dm<Yc;++Dm)if(Aj==fa[Dm])continue c;HH[Aj]<Is&&(Is=HH[Aj],fa[Yc]=Aj)}}0==Gs[Ya]&&0<ub.y[Ya]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[Ya]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Aa=zj=nh=mh=Bm=sd=Ob=0;4>Aa;++Aa)0>=fa[Aa]||(zm=qG(ub,Ya,fa[Aa]),Am[Aa]=EG(ub,zm,Ya),0<Am[Aa]?(++Ob,Bm=fa[Aa],nh=fa[Aa]):0>Am[Aa]?(++sd,mh=fa[Aa],nh=fa[Aa]):zj=fa[Aa]);Ud=Ob+sd;K=y(I,s,-1,4,1);Xc=0;if(3==ub.A[Ya]){if(1==Ob&&1==sd||3==Ud&&0<Ob&&0<sd){sq(ub.o,"Error in C3H stereospecification !");break b}Ge=fa[0];1==Ud?Ge=nh:2==Ud&&(Ge=zj);ga=oG(ub,Ya,Ge,fa);K[0]=nh;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Ob?Xc=1:Xc=-1}else if(4==ub.A[Ya])if(1==Ud)ga=oG(ub,Ya,nh,fa),K[0]=ga[0],K[1]=ga[3], +K[2]=ga[2],K[3]=ga[1],0<Ob?Xc=1:Xc=-1;else{Ge=fa[0];1<zj&&(Ge=zj);1==Ob?Ge=Bm:1==sd&&(Ge=mh);ga=oG(ub,Ya,Ge,fa);Wc=y(I,s,-1,4,1);for(Aa=0;4>Aa;++Aa)zm=qG(ub,Ya,ga[Aa]),Wc[Aa]=EG(ub,zm,Ya);if(4==Ud){if(0==Ob||0==sd){sq(ub.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==sd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],Xc=Wc[0];else{for(Aa=0;4>Aa;++Aa)-1==Wc[Aa]&&(Wc[Aa]=0);Ud=2}}else if(3==Ud)if(3==Ob||3==sd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Ob?Xc=-1:Xc=1;else{1==Ob?Ob=Hs=1:sd= +Hs=-1;for(Aa=0;4>Aa;++Aa)Wc[Aa]==Hs&&(Wc[Aa]=0);Ud=2}if(2==Ud)if(1==Ob&&1==sd)ga[1]==mh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==mh&&(ga[2]=ga[3]),K[0]=Bm,K[1]=mh,K[2]=ga[2],K[3]=ga[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){sq(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Ob?Xc=1:Xc=-1}}var pb=void 0;fa[0]==K[1]?(pb=K[0],K[0]=K[1],K[1]=pb,pb=K[2],K[2]=K[3],K[3]=pb):fa[0]==K[2]?(pb=K[2],K[2]=K[0], +K[0]=pb,pb=K[1],K[1]=K[3],K[3]=pb):fa[0]==K[3]&&(pb=K[3],K[3]=K[0],K[0]=pb,pb=K[1],K[1]=K[2],K[2]=pb);fa[1]==K[2]?(pb=K[1],K[1]=K[2],K[2]=pb,pb=K[2],K[2]=K[3],K[3]=pb):fa[1]==K[3]&&(pb=K[1],K[1]=K[3],K[3]=pb,pb=K[2],K[2]=K[3],K[3]=pb);K[2]==fa[2]?ym[Ya]=1:K[2]==fa[3]?ym[Ya]=-1:sq(ub.o,"Error in stereoprocessing ! - t30");ym[Ya]*=Xc}}}Va=new IF;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Va.b.b+=ua);0<yb[u]&&FG(a,c,yb[c],Va,Ld);var oh=v[c],Hb=void 0,Cj=void 0, +ph=void 0,U=void 0,U=Oc,Hb=!1;0!=a.B[c]&&(Hb=!0);0!=Md[c]&&(Hb=!0);ph=-1;for(Cj=1;Cj<=a.z;++Cj)if(a.r[Cj][0]==c){ph=a.r[Cj][1];break}-1<ph&&(Hb=!0);a.o.Ob&&0<a.e[c]&&(Hb=!0,ph=1);switch(a.c[c]){case 2:U=Bb;break;case 3:oh?U="c":U=Eb;break;case 4:oh?(U=xf,0<a.y[c]&&(Hb=!0)):U=ec;break;case 5:oh?U="o":U=mc;break;case 7:oh?(U="p",0<a.y[c]&&(Hb=!0)):U=oc;break;case 8:oh?U=jg:U=zc;break;case 13:oh?U=mg:U=Dc;Hb=!0;break;case 6:U=Ec;Hb=!0;break;case 9:U=Qb;break;case 10:U=Kb;break;case 11:U=Db;break;case 12:U= +Wb;break;case 1:U=Ub;Hb=!0;break;case 19:U=pc;Hb=!0;break;case 20:U=qc;Hb=!0;break;case 21:U=rc;Hb=!0;break;case 22:U=sc;Hb=!0;break;case 18:Hb=!0,U=a.p[c],(G(U,wa)||G(U,ad)||G(U,wb))&&(Hb=!1)}Hb&&(U=Pc+U,1==Md[c]?U+=vb:-1==Md[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=ya:U+=Ca,1<Lj(a.B[c])&&(U+=Lj(a.B[c]))),-1<ph&&(U+=lb+ph),U+=Sc);hn(Va.b,U);for(E=1;E<=ca;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&FG(a,r[E],q[E],Va,Ld),9<E&&(Va.b.b+="%"),gn(Va,l+ +(new T(E)).b);Kd[c]&&(Va.b.b+=va)}return Va.b.b}function jE(a){a=new sC(a);FD(a);return a} +function GD(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)JC(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function HD(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&GD(a,c);0==a.A[d]&&GD(a,d)} +function zG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=qG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&GD(a,c)}}}function wG(a){var b;b=a.c.length;a.H=Qr([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function BG(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(yG,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[qG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(yG,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(yG,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:xG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(yG,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function IC(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(cD((a.K[b]+a.K[c])/2))),a.O[d]=O(N(cD((a.N[b]+a.N[c])/2)))}function AG(a,b){var c;for(c=1;c<=a.v;++c)jD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function hD(a,b){var c;c=(dC(),jC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function xG(a,b){return 2==a.t[b]?!0:!1}function jD(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function UD(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Qr([b+5,2]),JF(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function DD(a){var b;a.z=0;a.s=0;kE(a);for(b=1;b<=a.u;++b)a.E=b,UD(a);a.E=0} +function ED(a){var b,c;b=y(FC,m,-1,4,1);GC(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function zC(a,b){var c,d,e,f,g,j,h,n;c=y(FC,m,-1,4,1);GC(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;GC(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function gE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function KD(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Pc)&&CF(c,Sc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Kj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){j=Sn(c,d+1);try{a.o.z=DB(j,10)}catch(h){if(h=Fi(h),A(h,78))a.o.z=0;else throw h;}a.E=b;UD(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,mc)?5:G(d,oc)?7:G(d,zc)?8:G(d,Qb)?9:G(d,Kb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Dc)?13:G(d,Ec)?6:G(d,pc)?19:G(d,qc)?20:G(d,rc)?21:G(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=BF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=BF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=BF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=BF(c,g++);for(;45==e;)--d,e=BF(c,g++)}a.B[b]=d}}} +function rD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new ZB(b);try{for(;b.k=SB(b,b.b),b.k<b.j;)d=pD(DB(VB(b),10)).b,c=e=pD(DB(VB(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Fi(f),A(f,78))en(f);else throw f;}}function FG(a,b,c,d,e){b=qG(a,b,c);5!=a.i[b]&&xG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),hn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Rc)} +function VD(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,sq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:sq(a.o,"Stereomarking allowed only on single and double bonds!")} +function DG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=qG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=qG(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=qG(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=qG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))sq(a.o,"Not unique E/Z geometry !");else{j=qG(a,b,e);f=qG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=qG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function vG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=qG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(xG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function EG(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function ID(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=vG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function KC(a){nG(this);this.o=a;this.z=this.v=this.u=0} +function qD(a,b){var c,d,e,f,g,j,h;KC.call(this,a);f=l;j=nD(b);if(null!=j){h=new YB(b,j,!0);for(e=1;4>=e;++e)f=oD(h,j);g=pD(DB(Rn(f.substr(0,3)),10)).b;c=pD(DB(Rn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)WD(this),f=oD(h,j),this.K[e]=(new yF(vF(Rn(f.substr(0,10))))).b,this.N[e]=-(new yF(vF(Rn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Rn(f.substr(31,d-31)),KD(this,e,d),62<=f.length&&(f=Rn(f.substr(60,3)),0<f.length&&(f=pD(DB(f,10)).b,0<f&&(this.E=e,a.z=f,UD(this),this.E=0)));for(e=1;e<=c;++e)cE(this), +f=oD(h,j),this.I[e]=pD(DB(Rn(f.substr(0,3)),10)).b,this.J[e]=pD(DB(Rn(f.substr(3,3)),10)).b,g=pD(DB(Rn(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=pD(DB(Rn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);wG(this);gE(this);HC(this);for(FD(this);(h.k=SB(h,h.b),h.k<h.j)&&!(null==(f=VB(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new XB(f);VB(g);VB(g);j=pD(DB(VB(g),10)).b; +for(e=1;e<=j;++e)c=pD(DB(VB(g),10)).b,this.B[c]=pD(DB(VB(g),10)).b}if(0==f.indexOf("M APO")){g=new XB(f);VB(g);VB(g);j=pD(DB(VB(g),10)).b;for(e=1;e<=j;++e)c=pD(DB(VB(g),10)).b,f=pD(DB(VB(g),10)).b,this.E=c,Z(this,0),KD(this,this.u,pc+f),this.E=0}}zG(this);FD(this)}} +function nE(a,b){var c,d,e,f,g;KC.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));CF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new XB(b);d=pD(DB(VB(f),10)).b;e=pD(DB(VB(f),10)).b;for(c=1;c<=d;++c)g=VB(f),WD(this),KD(this,this.u,g),this.K[c]=(new yF(vF(VB(f)))).b,this.N[c]=-(new yF(vF(VB(f)))).b;for(c=1;c<=e;++c)if(cE(this),this.I[c]=pD(DB(VB(f),10)).b,this.J[c]=pD(DB(VB(f),10)).b,this.t[c]=pD(DB(VB(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;wG(this);gE(this);HC(this)}catch(j){j=Fi(j);if(A(j,78)){j.Ec();this.u=0;return}throw j;}zG(this);FD(this)}} +function tD(a,b,c){var d,e,f;KC.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(WD(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))cE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;FD(this);HC(this)} +function ND(a,b,c){var d,e,f,g,j;KC.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(I,s,-1,this.u+1,1);this.B=y(I,s,-1,this.u+1,1);this.y=y(I,s,-1,this.u+1,1);this.e=y(I,s,-1,this.u+1,1);this.d=y(as,m,1,this.u+1,0);this.K=y(FC,m,-1,this.u+1,1);this.N=y(FC,m,-1,this.u+1,1);this.p=y(as,m,1,this.u+1,0);this.I=y(I,s,-1,this.v+1,1);this.J=y(I,s,-1,this.v+1,1);this.t=y(I,s,-1,this.v+1,1);this.f=y(as,m,1,this.v+1,0);this.C=y(I,s,-1,this.v+1,1);this.r=Qr([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}FD(this);HC(this)} +function sC(a){var 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103:X(b,GC); +a.qb&&OA(b,h+1,g+1,a.Z,a.Z,!1);X(b,gA);tD(a,b,h,g,"NEW");break;case 106:X(b,hA);Y(b,h+7,g+7,h+a.Z-7,g+a.Z-7);Y(b,h+8,g+7,h+a.Z-6,g+a.Z-7);Y(b,h+7,g+a.Z-7,h+a.Z-7,g+7);Y(b,h+8,g+a.Z-7,h+a.Z-6,g+7);X(b,gA);Y(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));tD(a,b,h+6,g,oc);break;case 104:X(b,hA);Y(b,h+7,g+7,h+a.Z-7,g+a.Z-7);Y(b,h+8,g+7,h+a.Z-6,g+a.Z-7);Y(b,h+7,g+a.Z-7,h+a.Z-7,g+7);Y(b,h+8,g+a.Z-7,h+a.Z-6,g+7);X(b,gA);break;case 105:a.Ob?(X(b,lA),Y(b,h+11,g+5,h+9,g+9),Y(b,h+9,g+9,h+4,g+9),Y(b,h+4,g+9,h+8,g+12),Y(b, +h+8,g+12,h+6,g+18),Y(b,h+6,g+18,h+11,g+15),Y(b,h+12,g+5,h+14,g+9),Y(b,h+14,g+9,h+19,g+9),Y(b,h+19,g+9,h+15,g+12),Y(b,h+15,g+12,h+17,g+18),Y(b,h+17,g+18,h+12,g+15),X(b,gA)):tD(a,b,h,g,"123");break;case 114:X(b,nA);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);PA(b,d,c,f,f);X(b,gA);uD(a,b,h,g,aA,"i");break;case 201:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);Y(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:Y(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);Y(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));Y(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);Y(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:vD(a,b,h,g+2,3);break;case 207:vD(a,b,h,g,4);break; +case 208:vD(a,b,h,g,5);break;case 209:vD(a,b,h,g,1);break;case 210:vD(a,b,h,g,6);break;case 211:vD(a,b,h,g,7);break;case 212:vD(a,b,h,g,8);break;case 213:tD(a,b,h,g,"FG"),a.G=new dB(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=KC[d]&&uD(a,b,h,g,IC[d],KC[d])} +function wD(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,X(d,GC),PA(d,0,0,c,b),a.pb?(X(d,($z(),eA)),nD(d,-1,0,c,b-1)):(X(d,HC),Y(d,0,0,c-1-2,0),X(d,pA(GC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),xD(d,a.Y),X(d,($z(),gA)),-1!=a.K.toLowerCase().indexOf(ge)&&X(d,hA),yD(d,a.K,10,15),zD(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function AD(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;X(d,GC);PA(d,0,0,c,b);a.pb?(X(d,($z(),eA)),Y(d,0,b-1,c,b-1),e=BD*(a.Z+a.T)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Z-1,e,a.Z-1,b-a.Z)):(X(d,HC),Y(d,0,0,0,b-1),Y(d,0,BD*a.Z,b-1,BD*a.Z),X(d,pA(GC)),Y(d,c-1,0,c-1,b-1-a.Z),Y(d,0,b-1,c-1,b-1));for(b=3;b<=BD+2;++b)mD(a,d,1,b);zD(a.Vb,a.R,0,2*a.Z+a.T)}} +function CD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;X(e,a.u);PA(e,0,0,c,b);d=a.eb?(lB(),oB):(lB(),qB);if((lB(),mB)==(lB(),mB))d==oB?e.b=l:e.b=tg;d=new yz(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ha);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,q=void 0,r=n=void 0,u=void 0,v=void 0,D=void 0,E=D=q=o=void 0,J=void 0,R=void 0,sb=o=v=q=j=void 0,W=o=j=void 0,M=h=q=h=void 0,da=D=R=void 0,J=h=r=q=q=E=u=M=j=W=W=v=M=J=r=W=M=u=da=r=J=n=R=o=v=v=E=J=void 0, +D=R=1,n=2,da=3;f.x&&(hD(f),eD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;da*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(DD(13*f.o.C*j)));ED(f.o,j);f.o.B&&(X(g,($z(),gA)),nD(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(X(g,(EC(),LC)[f.e[j]]),h=g,q=L(f.K[j]-o/2),W=L(f.N[j]-o/2),M=u=o,oD(h,!0),pD(h,qD(h,q,W,u,M)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(X(g,(EC(),LC)[f.e[h]]),J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +R*R),1>D&&(D=1),R/=D,D=J/D,r=3*da*R,J=3*da*D,W=y(I,m,-1,4,1),q=y(I,m,-1,4,1),W[0]=L(f.K[h]+r),q[0]=L(f.N[h]-J),W[1]=L(f.K[o]+r),q[1]=L(f.N[o]-J),W[2]=L(f.K[o]-r),q[2]=L(f.N[o]+J),W[3]=L(f.K[h]-r),q[3]=L(f.N[h]+J),o=g,h=W,oD(o,!0),pD(o,FD(o,h,q,4,!0)))}for(j=1;j<=f.v;++j){X(g,($z(),gA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&X(g,(EC(),LC)[f.e[h]]);if(3==f.C[j]||4==f.C[j])q=h,h=o,o=q;M=f.K[h];u=f.N[h];W=f.K[o];q=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=W-M,R=q-u,D=Math.sqrt(J*J+R*R),1>D&&(D=1), +R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&X(g,kA);r=n*R;J=n*D;Y(g,O(N(Math.round(M+r))),O(N(Math.round(u-J))),O(N(Math.round(W+r))),O(N(Math.round(q-J))));Y(g,O(N(Math.round(M-r))),O(N(Math.round(u+J))),O(N(Math.round(W-r))),O(N(Math.round(q+J))));X(g,gA);break;case 3:o=O(N(Math.round(M)));h=O(N(Math.round(u)));W=O(N(Math.round(W)));q=O(N(Math.round(q)));Y(g,o,h,W,q);M=O(N(Math.round(da*R)));u=O(N(Math.round(da*D)));Y(g,o+M,h-u,W+M,q-u);Y(g,o-M,h+u,W-M,q+u);break;case 9:case 0:for(h=0;10>h;++h)v= +M-(M-W)/10*h,E=u-(u-q)/10*h,Y(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));xD(g,f.o.n);o=EA(f.o.o.c).b-EA(f.o.o.c).c;J=f.f[j];h=tb;null!=J&&(h=J);J=tB(f.o.o,h);M=O(N(Math.round((M+W)/2-J/2)));r=O(N(Math.round((u+q)/2+~~(o/2)-1)));X(g,kA);yD(g,h,M,r);X(g,gA);break;default:if(1==f.C[j]||3==f.C[j])r=da*R,J=da*D,E=y(I,m,-1,3,1),v=y(I,m,-1,3,1),E[0]=O(N(Math.round(W+r))),v[0]=O(N(Math.round(q-J))),E[1]=O(N(Math.round(M))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(W- +r))),v[2]=O(N(Math.round(q+J))),o=g,h=E,q=v,oD(o,!0),pD(o,FD(o,h,q,3,!0));else if(2==f.C[j]||4==f.C[j]){r=da*R;J=da*D;for(h=0;10>h;++h)v=M-(M-W)/10*h,E=u-(u-q)/10*h,o=h/10,Y(g,O(N(Math.round(v+r*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-r*o))),O(N(Math.round(E+J*o))))}else Y(g,O(N(Math.round(M))),O(N(Math.round(u))),O(N(Math.round(W))),O(N(Math.round(q))))}}D=y(fD,s,-1,f.u+1,1);R=y(I,m,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],q=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+q/R[h],D[o]= +D[o]/R[o]+n/R[o];xD(g,f.o.n);o=EA(f.o.o.c).b-EA(f.o.o.c).c;J=y(us,s,1,f.u+1,0);W=y(I,m,-1,f.u+1,1);q=y(I,m,-1,f.u+1,1);n=y(GD,s,99,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(DD(2*f.o.C))));for(j=1;j<=f.u;++j)h=HD(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,W[j]=q[j]=tB(f.o.o,h),n[j]=ID(f,u,j,W[j],W[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&& +(M=!0),r=h,sb=l,f.o.Lb&&0<f.y[j]&&(sb+=Ub,1<f.y[j]&&(sb+=f.y[j])),v=l,0!=f.B[j]&&(1<Qj(f.B[j])&&(v+=Qj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),M||!E?h=h+sb+v+l:h=v+sb+l+h,E||(r=h),J[j]=h,r=tB(f.o.o,r),v=tB(f.o.o,h),W[j]=r,q[j]=v,v=n[j]=ID(f,u,j,r,v,o,M),M=v.d+u+1,r=v.e+o+u,X(g,f.o.u),-1==f.k&&0!=f.e[j]&&X(g,(EC(),LC)[f.e[j]]),PA(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?X(g,(EC(),LC)[f.e[j]]):X(g,($z(),gA)):X(g,(EC(),IC)[f.c[j]]),yD(g,h,M,r));for(h=1;h<=f.z;++h)j=f.r[h][0],r=W[j],v=q[j],M=O(N(DD(f.K[j]-r/2))),r= +O(N(DD(f.N[j]+~~(o/2)-1))),X(g,($z(),kA)),yD(g,ba+f.r[h][1],M+v,r);if(0<f.E||0<f.F)if(X(g,104==f.o.d?($z(),hA):($z(),nA)),0<f.E&&106!=f.o.d&&(v=n[f.E],nD(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,r=(da+1)*R,J=(da+1)*D,E=y(I,m,-1,5,1),v=y(I,m,-1,5,1),E[0]=O(N(DD(f.K[h]+r))),E[1]=O(N(DD(f.K[o]+r))),v[0]=O(N(DD(f.N[h]-J))),v[1]=O(N(DD(f.N[o]-J))),E[3]=O(N(DD(f.K[h]-r))),E[2]=O(N(DD(f.K[o]-r))),v[3]=O(N(DD(f.N[h]+J))), +v[2]=O(N(DD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(da=g,j=E,R=v,da.o&&(oD(da,!1),pD(da,FD(da,j,R,5,!0)))),106==f.o.d&&JD(f,f.I[f.F],f.J[f.F]))){da=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++da;if(da>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,($z(),hA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],nD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,($z(),eA)),Y(e,c-1,0,c-1,b-1)):(X(e,pA(GC)),Y(e,c-1,0,c-1,b-1),X(e,GC),Y(e,c-2,0,c-2,b-1),X(e,HC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,($z(),kA)),Y(e, +d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new CA(Vb,0,13),a.X=new sB(a.U),null!=a.cb&&(d=tB(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,X(e,($z(),gA)),xD(e,a.U),yD(e,a.cb,c,b)));zD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function vD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,m,-1,9,1);n=y(I,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(oD(b,!1),pD(b,FD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function KD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,GC);PA(d,0,0,b,c);a.pb?(X(d,($z(),eA)),c=14*(a.Z+a.T),nD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,pA(GC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,HC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)mD(a,d,b,1),mD(a,d,b,2);a.d=c;zD(a.Vb,a.Rb,0,0)}} +function sD(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);Y(a,j,r,f,h);Y(a,g,r,f,h);j=~~(n/3);Y(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);rD(a,b,c+o-j,f,d-4-j-1,e,h)} +function LD(a,b,c){var d,e,f,g,j,h;MD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=ND(b);b=new yC(b,j,!0);e=l;for(d=1;5>=d;++d)e=OD(b,j);d=PD(dC(Wn(e.substr(0,3)),10)).b;g=PD(dC(Wn(e.substr(3,3)),10)).b;OD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=OD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new QD(a,f)}eD(a,1,d,1);eD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new QD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",bD(a),!1;null!=a.j&&a.$&&RD(a.$,a.j,!0);null!=a.k&& +a.$&&RD(a.$,a.k,!1);j=SD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new TD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];eD(a,1,j,0)}c&&bD(a);return!0}function Lq(a,b){a.lb=!0;a.K=b}function ED(a,b){100>b&&(!NC[b]&&(NC[b]=new CA(Vb,0,b)),!PC[b]&&ps(PC,b,new sB(NC[b])),a.n=NC[b],a.o=PC[b])} +function Pq(a,b){var c,d;if(0==b)return!1;aD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:jD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;UD(a,VD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new cv("Cannot redo. Index is out of range.");if(!d.b.d)throw new cv(Yb); +d.b=d.b.d;UD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Ut(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Lq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=WD(d),XD(a,d,!1,!0),null!=a.tb&&AC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Ut(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Lq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=WD(d),XD(a,d,!1,!0),null!=a.tb&&AC(a.tb,null));break;case 101:a.Mb&&YD(a.Mb);a.Mb=new ZD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new $D(a):a.Eb.hc.d.hb?aE(a.Eb.hc.d):bE(a.Eb);break;case 114:a.c&& +YD(a.c);a.c=new ZD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,cE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=dE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(fD,s,-1,4,1);gD(a.$,d);a.nb=!0;a.$=new TC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;eE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,fE(a.$,a.$.E),a.$.E=0,cD(a)):0<a.$.F&&(a.nb=!0,gE(a.$,a.$.F),a.$.F=0,cD(a));hE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new iB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new aB(c),gB(j,g),g.d=c,tz(g.e,a);ry(a,j);a.F=j}hB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(YD(a.p),a.p=null);0==a.$.E&&(a.p=new ZD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,cD(a)),18==a.e&&(d=$n((Mq(),Nq).hc.b.pb,Vg),iE(a.$,a.$.E,d),cD(a)),hE(a.$))}bD(a);return!0} +function Hq(a){var b,c,d;d=XC(a);c=l;if(a.Gb){var e,f,g;g=js([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)dE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(jE(g[1][0],3)+jE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+kE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+kE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new lE(a,a.gb,a.vb)),c=kE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function mE(a,b,c,d){var e;e=c;var f=d,g,j;(g=nE(b),j=0!=(b.f&2),g||j)?(a.Gb?hB((!a.x&&(a.x=lD(a,!0)),a.x),a,e,f):hB((!a.w&&(a.w=lD(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=oE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=BD+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",bD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",bD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Pq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)fE(a.$,a.$.E),a.$.E=0,cD(a);else{if(106==a.d)return!0;if(108==a.d)pE(a.$,a.$.E,0),cD(a);else if(157==a.d)pE(a.$,a.$.E,1),cD(a);else if(158==a.d)pE(a.$,a.$.E,-1),cD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):cD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(230==a.d)a.P=3,cD(a);else if(233<=a.d&&262>a.d)rE(a.$,!1),cD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;iE(a.$,a.$.E,$n(a.Eb.f.hc.b.pb,Vg));a.$.n=!0;cD(a)}else if(105==a.d)sE(a.$),cD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=$n((Mq(),Nq).hc.b.pb,Vg),1>d.length&&(d=Nc),iE(a.$,a.$.E, +d)),cD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(0<a.$.F)if(104==a.d)gE(a.$,a.$.F),a.$.F=0,cD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Lq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;fE(d,c);d.b[c]=0}a.$.F=0;cD(a)}else if(201==a.d)tE(a.$,a.$.F),cD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),cD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,cD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,cD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=$n(a.Eb.f.hc.b.pb,Vg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;cD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new kD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(uE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= 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+r*h;h=r*j-q*h;if(0>n)if(1<b.w)fE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),gE(b,e),0<xE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Lq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<xE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Lq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else 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e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function qE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])RG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,RG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Lq(a.o,"ERROR - cannot add aromatic spiro ring 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+b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)uE(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)uE(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)BE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[OG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[OG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(DD((a.K[b]+a.K[e])/2))),a.O[c]=O(N(DD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;BE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(fE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&QG(a,j);-1<n&&(a.E=n)} +function RG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)uE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function QG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=xE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function OG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function SG(a,b,c){var d,e,f,g;e=eh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(mt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)mt(c[d])&&!Os(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Us(c[d],e)&&(b[d]=g,c[d]=eh,++f);if(f==a.u)break}return g==a.u} +function hD(a){var b,c,d;b=y(fD,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{gD(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;iD(a)}} +function gD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function pE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=TG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Lq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Lq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Lq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Lq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Lq(a.o,"Charge change not possible on the halogen !");break;case 18:Lq(a.o, +"Use X button to change charge on the X atom !")}} +function SD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&fE(a,c);hD(a);Lq(a.o,"Smaller part(s) removed !");return 1} +function xE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function CE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];hE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),hE(a));4==a.t[d]&&(a.t[d]=1)}} +function NG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function eE(a){var b;UG(a);b=a.t.length;a.L=y(I,m,-1,b,1);a.O=y(I,m,-1,b,1);iD(a);hE(a)} +function uE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,m,-1,c,1),hG(a.c,b,a.c.length),a.c=b,b=y(I,m,-1,c,1),hG(a.B,b,a.B.length),a.B=b,b=y(I,m,-1,c,1),hG(a.y,b,a.y.length),a.y=b,b=y(I,m,-1,c,1),hG(a.e,b,a.e.length),a.e=b,b=y(us,s,1,c,0),hG(a.d,b,a.d.length),a.d=b,b=y(us,s,1,c,0),hG(a.p,b,a.p.length),a.p=b,b=y(fD,s,-1,c,1),hG(a.K,b,a.K.length),a.K=b,b=y(fD,s,-1,c,1),hG(a.N,b,a.N.length),a.N=b,b=js([c,7]),hG(a.H,b,a.H.length),a.H=b,c=y(I,m,-1,c,1),hG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function ID(a,b,c,d,e,f,g){var j;j=O(N(DD(a.K[c]-d/2)));g||(j-=e-d);a=O(N(DD(a.N[c]-~~(f/2))));return new az(j-1-b,a-b,e+1+2*b,f+2*b)} +function BE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,m,-1,b,1),hG(a.I,c,a.I.length),a.I=c,c=y(I,m,-1,b,1),hG(a.J,c,a.J.length),a.J=c,c=y(I,m,-1,b,1),hG(a.t,c,a.t.length),a.t=c,c=y(I,m,-1,b,1),hG(a.C,c,a.C.length),a.C=c,c=y(I,m,-1,b,1),hG(a.L,c,a.L.length),a.L=c,c=y(I,m,-1,b,1),hG(a.O,c,a.O.length),a.O=c,b=y(us,s,1,b,0),hG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function kE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(EC(),aa);j+="JME 2013-10-12 "+new vG+"\n \n";j+=jE(a.u,3)+jE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=HE(0.055999999999999994*(a.K[e]-c),10,4)+HE(0.055999999999999994*(g-a.N[e]),10,4)+HE(0,10,4);h=HD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+jE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=jE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:VG(a,e)&&(g=2),c=jE(a.I[e],3)+jE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=jE(a.J[e],3)+jE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=jE(a.J[e],3)+jE(a.I[e],3)),j+=c+jE(g,3)+jE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+jE(e,4)+jE(a.B[e],4)+aa);return j+"M END\n"} +function JE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,R,sb,W,M,da,Gc,$f,Ab,Ld,Md,Nd,Wa,Hc;q=y(I,m,-1,a.u+10,1);r=y(I,m,-1,a.u+10,1);n=y(I,m,-1,a.u+1,1);o=y(I,m,-1,7,1);Ab=y(I,m,-1,a.u+1,1);v=y(WG,s,-1,a.u+1,2);D=y(WG,s,-1,a.v+1,2);da=0;if(0==a.u)return l;SD(a,!0);$f=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){$f=!1;break}if(a.o.t&&$f){XG(a);CE(a);YG(a,D);ZG(a,v,D);var Ib,sd,ef,cc,xe,td,ud,gb,dI,Td,w,ya,Cm,Dm,Xs,lf,Oa,Em,Fm,Kc,Gm;Ib=y(I,m,-1,a.u+1,1);sd=y(I,m,-1,a.u+1,1);gb=y($G,s,-1,a.u+1,3);var Ys=a.u,Hm, +qh,Zs,lg,yj,Ee,mf;yj=y($G,s,-1,Ys+2,3);Ee=y(I,m,-1,100,1);mf=5;lg=0;Ee[0]=3;yj[1]=gh;yj[2]=hh;Zs=2;if(!(3>Ys))for(;mf<Ee[lg]*Ee[lg];){qh=0;for(Hm=!0;Hm&&qh<=lg&&mf>=Ee[qh]*Ee[qh];)0==mf%Ee[qh]?Hm=!1:++qh;if(Hm){yj[++Zs]=jt(mf);if(Zs>=Ys)break;lg<Ee.length-1&&(++lg,Ee[lg]=mf)}mf+=2}for(w=1;w<=a.u;++w){for(ya=Fm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Fm*=a.i[ya]);Em=a.c[w];18==Em&&(Gm=a.p[w],td=Gm.charCodeAt(0)-65+1,ud=0,1<Gm.length&&(ud=Gm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Em=28*td+ud); +lf=0;-2>a.B[w]?lf=1:-2==a.B[w]?lf=2:-1==a.B[w]?lf=3:1==a.B[w]?lf=4:2==a.B[w]?lf=5:2<a.B[w]&&(lf=6);Kc=1;gb[w]=jt(Fm);Kc*=126;gb[w]=Ss(gb[w],jt(a.y[w]*Kc));Kc*=7;gb[w]=Ss(gb[w],jt(lf*Kc));Kc*=7;gb[w]=Ss(gb[w],jt(Em*Kc));Kc*=783;gb[w]=Ss(gb[w],jt(a.A[w]*Kc))}for(xe=0;!SG(a,Ib,gb);){Xs=!1;for(w=1;w<=a.u;++w)Ib[w]!=sd[w]&&(sd[w]=Ib[w],Xs=!0);if(Xs){for(w=1;w<=a.u;++w){gb[w]=fh;for(ya=1;ya<=a.A[w];++ya)gb[w]=nt(gb[w],yj[Ib[a.H[w][ya]]])}xe=0}else if(0<xe){for(w=1;w<=a.u;++w)gb[w]=fh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){gb[w]=gh;break a}}else{for(w=1;w<=a.u;++w){gb[w]=fh;for(ya=1;ya<=a.A[w];++ya)ef=a.H[w][ya],gb[w]=nt(gb[w],jt(a.c[ef]*a.i[OG(a,w,ef)]))}xe=1}SG(a,Ib,gb);for(w=1;w<=a.u;++w)gb[w]=jt(sd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)sd[w]=Ib[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(sd[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];sd[w]=sd[Oa];sd[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Td=a.I[w],a.I[w]=a.J[w],a.J[w]=Td,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Dm=Cm= +a.u;cc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Cm?(Cm=a.I[ya],Dm=a.J[ya],cc=ya):a.I[ya]==Cm&&a.J[ya]<Dm&&(Dm=a.J[ya],cc=ya);Td=a.I[w];a.I[w]=a.I[cc];a.I[cc]=Td;Td=a.J[w];a.J[w]=a.J[cc];a.J[cc]=Td;Td=a.t[w];a.t[w]=a.t[cc];a.t[cc]=Td;Td=a.C[w];a.C[w]=a.C[cc];a.C[cc]=Td;dI=a.f[w];a.f[w]=a.f[cc];a.f[cc]=dI}eE(a);hE(a);YG(a,D);ZG(a,v,D)}else{YG(a,D);a.i=y(I,m,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,m,-1,a.u+1,1);Hc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=Ab[c]){Gc=!0;for(J=1;J<=da;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Gc=!1;break}Gc&&(++da,q[da]=c,r[da]=g)}}else o[++M]=g;if(0==M){if(Hc==a.u)break;c=n[W--]}else if(1==M)Ab[o[1]]=c,c=o[1],a.b[c]=++Hc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=OG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=OG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.b[e]=++Hc}}Ab=y(I,m,-1,a.u+1,1);b=y(I,m,-1,a.u+1,1);R=y(WG,s,-1,a.u+1,2);Ld=y(WG,s,-1,a.u+1,2);f=Hc=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Hc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=da;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Ld[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Md=y(I,m,-1,a.v+1,1);Nd=y(I,m,-1,a.u+1,1);if(a.o.Pb){var fI=Ab,qM=da,$s,gI,rh,Fe,at,bt,Ma,zj,ct;rh=y(I,m,-1,a.u+1,1);for(Ma=1;Ma<=a.u;++Ma)rh[b[Ma]]=Ma;at=y(WG,s,-1, +a.v+1,2);for(Ma=1;Ma<=a.u;++Ma)$s=b[Ma],gI=fI[$s],Fe=OG(a,$s,gI),0!=Fe&&(aH(a,Fe,rh,Md,D),at[Fe]=!0);for(Ma=1;Ma<=a.v;++Ma)at[Ma]||aH(a,Ma,rh,Md,D);Ma=1;a:for(;Ma<=a.u;++Ma)if(!(2>a.A[Ma]||4<a.A[Ma])){bt=ct=0;for(zj=1;zj<=a.A[Ma];++zj){Fe=OG(a,Ma,a.H[Ma][zj]);if(5==a.i[Fe])continue a;1==a.t[Fe]&&0!=bH(a,Fe,Ma)&&++ct;2==a.t[Fe]&&(bt=a.H[Ma][zj])}if(0!=ct)if(0<bt){var ja=a,iI=Ma,nf=rh,Wc=Nd,rc=void 0,Aj=void 0,Lc=void 0,Ge=void 0,Mc=void 0,Im=void 0,Jm=void 0,Km=void 0,Ud=void 0,Xc=void 0,Yc=void 0, +dt=void 0,Bj=void 0,Vd=void 0,Cj=void 0,He=void 0,Dj=void 0,et=void 0,Ej=void 0,Ie=void 0,jI=void 0,of=void 0,kI=void 0,ft=void 0,Fj=void 0,pf=void 0,Yc=1,Aj=iI,rc=y(I,m,-1,ja.u+1,1);for(rc[1]=iI;;){dt=!1;for(Xc=1;Xc<=ja.A[Aj];++Xc)if(Lc=ja.H[Aj][Xc],!(Lc==rc[1]||Lc==rc[Yc-1]))if(Ge=OG(ja,Aj,Lc),2==ja.t[Ge]&&5!=ja.i[Ge]){Aj=rc[++Yc]=Lc;dt=!0;break}if(!dt)break}if(!(0==Yc%2||2>ja.A[rc[Yc]]||3<ja.A[rc[Yc]])){pf=rc[1];Mc=rc[~~((Yc+1)/2)];Ud=rc[Yc];of=Ie=He=Vd=0;ft=et=!1;for(Xc=1;Xc<=ja.A[pf];++Xc)Lc= +ja.H[pf][Xc],Ge=OG(ja,pf,Lc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Vd?Vd=Lc:He=Lc);0<nf[He]&&nf[Vd]>nf[He]&&(Im=Vd,Vd=He,He=Im);Bj=Vd;0==Vd&&(Bj=He,et=!0);for(Xc=1;Xc<=ja.A[Ud];++Xc)Lc=ja.H[Ud][Xc],Ge=OG(ja,Ud,Lc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Ie?Ie=Lc:of=Lc);0<nf[of]&&nf[Ie]>nf[of]&&(Im=Ie,Ie=of,of=Im);Ej=Ie;0==Ie&&(Ej=of,ft=!0);Cj=bH(ja,OG(ja,pf,Vd),pf);Dj=bH(ja,OG(ja,pf,He),pf);jI=bH(ja,OG(ja,Ud,Ie),Ud);kI=bH(ja,OG(ja,Ud,of),Ud);1<(0>Cj+Dj?-(Cj+Dj):Cj+Dj)||0!=jI||0!=kI?Lq(ja.o,"Bad stereoinfo on allene !"): +(Jm=ja.K[rc[Yc-1]]-ja.K[Ud],Km=ja.N[rc[Yc-1]]-ja.N[Ud],Fj=Math.sqrt(Jm*Jm+Km*Km),0.001>Fj&&(Fj=0.001),0<(ja.N[Ej]-ja.N[rc[Yc-1]])*(Jm/Fj)-(ja.K[Ej]-ja.K[rc[Yc-1]])*(Km/Fj)?Wc[Mc]=1:Wc[Mc]=-1,et&&(Wc[Mc]*=-1),ft&&(Wc[Mc]*=-1),Bj==Vd&&0>Cj&&(Wc[Mc]*=-1),Bj==He&&0>Dj&&(Wc[Mc]*=-1),nf[Bj]>nf[Ej]&&(Wc[Mc]*=-1))}}else b:{var ub=a,Za=Ma,gt=fI,lI=rh,mI=q,nI=r,rM=qM,Lm=Nd,Mm=void 0,Zc=void 0,ht=void 0,sh=void 0,Ca=void 0,th=void 0,wd=void 0,Gj=void 0,Wd=void 0,Qb=void 0,ga=void 0,fa=void 0,Je=void 0,Nm=void 0, +$c=void 0,K=void 0,Om=void 0,fa=y(I,m,-1,4,1),Nm=y(I,m,-1,4,1),Hj=void 0,ad=void 0,Pm=void 0,Qm=void 0,it=void 0,Ij=void 0,Ij=-1;0<gt[Za]&&(fa[++Ij]=gt[Za]);for(ad=1;ad<=rM;++ad)mI[ad]==Za&&(fa[++Ij]=nI[ad]),nI[ad]==Za&&(fa[++Ij]=mI[ad]);for(ad=Ij+1;ad<ub.A[Za];++ad){it=ub.u+1;Pm=1;c:for(;Pm<=ub.A[Za];++Pm){Hj=ub.H[Za][Pm];for(Qm=0;Qm<ad;++Qm)if(Hj==fa[Qm])continue c;lI[Hj]<it&&(it=lI[Hj],fa[ad]=Hj)}}0==gt[Za]&&0<ub.y[Za]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[Za]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Ca=Gj=th=sh=Om=wd=Qb=0;4>Ca;++Ca)0>=fa[Ca]||(Mm=OG(ub,Za,fa[Ca]),Nm[Ca]=bH(ub,Mm,Za),0<Nm[Ca]?(++Qb,Om=fa[Ca],th=fa[Ca]):0>Nm[Ca]?(++wd,sh=fa[Ca],th=fa[Ca]):Gj=fa[Ca]);Wd=Qb+wd;K=y(I,m,-1,4,1);$c=0;if(3==ub.A[Za]){if(1==Qb&&1==wd||3==Wd&&0<Qb&&0<wd){Lq(ub.o,"Error in C3H stereospecification !");break b}Je=fa[0];1==Wd?Je=th:2==Wd&&(Je=Gj);ga=MG(ub,Za,Je,fa);K[0]=th;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Qb?$c=1:$c=-1}else if(4==ub.A[Za])if(1==Wd)ga=MG(ub,Za,th,fa),K[0]=ga[0],K[1]=ga[3], +K[2]=ga[2],K[3]=ga[1],0<Qb?$c=1:$c=-1;else{Je=fa[0];1<Gj&&(Je=Gj);1==Qb?Je=Om:1==wd&&(Je=sh);ga=MG(ub,Za,Je,fa);Zc=y(I,m,-1,4,1);for(Ca=0;4>Ca;++Ca)Mm=OG(ub,Za,ga[Ca]),Zc[Ca]=bH(ub,Mm,Za);if(4==Wd){if(0==Qb||0==wd){Lq(ub.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==wd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],$c=Zc[0];else{for(Ca=0;4>Ca;++Ca)-1==Zc[Ca]&&(Zc[Ca]=0);Wd=2}}else if(3==Wd)if(3==Qb||3==wd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Qb?$c=-1:$c=1;else{1==Qb?Qb=ht=1:wd= +ht=-1;for(Ca=0;4>Ca;++Ca)Zc[Ca]==ht&&(Zc[Ca]=0);Wd=2}if(2==Wd)if(1==Qb&&1==wd)ga[1]==sh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==sh&&(ga[2]=ga[3]),K[0]=Om,K[1]=sh,K[2]=ga[2],K[3]=ga[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){Lq(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Qb?$c=1:$c=-1}}var ob=void 0;fa[0]==K[1]?(ob=K[0],K[0]=K[1],K[1]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[0]==K[2]?(ob=K[2],K[2]=K[0], +K[0]=ob,ob=K[1],K[1]=K[3],K[3]=ob):fa[0]==K[3]&&(ob=K[3],K[3]=K[0],K[0]=ob,ob=K[1],K[1]=K[2],K[2]=ob);fa[1]==K[2]?(ob=K[1],K[1]=K[2],K[2]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[1]==K[3]&&(ob=K[1],K[1]=K[3],K[3]=ob,ob=K[2],K[2]=K[3],K[3]=ob);K[2]==fa[2]?Lm[Za]=1:K[2]==fa[3]?Lm[Za]=-1:Lq(ub.o,"Error in stereoprocessing ! - t30");Lm[Za]*=$c}}}Wa=new gG;j=y(I,m,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Wa.b.b+=ua);0<Ab[u]&&cH(a,c,Ab[c],Wa,Md);var uh=v[c],Kb=void 0,Jj=void 0, +vh=void 0,U=void 0,U=Nc,Kb=!1;0!=a.B[c]&&(Kb=!0);0!=Nd[c]&&(Kb=!0);vh=-1;for(Jj=1;Jj<=a.z;++Jj)if(a.r[Jj][0]==c){vh=a.r[Jj][1];break}-1<vh&&(Kb=!0);a.o.Ob&&0<a.e[c]&&(Kb=!0,vh=1);switch(a.c[c]){case 2:U=Bb;break;case 3:uh?U="c":U=Eb;break;case 4:uh?(U=zf,0<a.y[c]&&(Kb=!0)):U=ec;break;case 5:uh?U="o":U=lc;break;case 7:uh?(U="p",0<a.y[c]&&(Kb=!0)):U=nc;break;case 8:uh?U=mg:U=zc;break;case 13:uh?U=pg:U=Bc;Kb=!0;break;case 6:U=Cc;Kb=!0;break;case 9:U=Pb;break;case 10:U=Jb;break;case 11:U=Db;break;case 12:U= +Wb;break;case 1:U=Ub;Kb=!0;break;case 19:U=oc;Kb=!0;break;case 20:U=pc;Kb=!0;break;case 21:U=qc;Kb=!0;break;case 22:U=sc;Kb=!0;break;case 18:Kb=!0,U=a.p[c],(G(U,wa)||G(U,Uc)||G(U,wb))&&(Kb=!1)}Kb&&(U=Oc+U,1==Nd[c]?U+=vb:-1==Nd[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=xa:U+=Ba,1<Qj(a.B[c])&&(U+=Qj(a.B[c]))),-1<vh&&(U+=lb+vh),U+=Rc);nn(Wa.b,U);for(E=1;E<=da;++E)if(q[E]==c||r[E]==c)d=r[E],d==c&&(d=q[E]),j[c]<j[d]&&cH(a,q[E],r[E],Wa,Md),9<E&&(Wa.b.b+="%"),mn(Wa,l+ +(new T(E)).b);Ld[c]&&(Wa.b.b+=va)}return Wa.b.b}function IE(a){a=new TC(a);eE(a);return a} +function fE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)jD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function gE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&fE(a,c);0==a.A[d]&&fE(a,d)} +function XG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=OG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&fE(a,c)}}}function UG(a){var b;b=a.c.length;a.H=js([b,7]);a.A=y(I,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function ZG(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,m,-1,a.v+1,1);q=y(WG,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[OG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(WG,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(WG,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:VG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(WG,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function iD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(DD((a.K[b]+a.K[c])/2))),a.O[d]=O(N(DD((a.N[b]+a.N[c])/2)))}function YG(a,b){var c;for(c=1;c<=a.v;++c)JD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function HD(a,b){var c;c=(EC(),KC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function VG(a,b){return 2==a.t[b]?!0:!1}function JD(a,b,c){var d,e,f,g;g=1;a.b=y(I,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function sE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=js([b+5,2]),hG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function cE(a){var b;a.z=0;a.s=0;JE(a);for(b=1;b<=a.u;++b)a.E=b,sE(a);a.E=0} +function dE(a){var b,c;b=y(fD,s,-1,4,1);gD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function $C(a,b){var c,d,e,f,g,j,h,n;c=y(fD,s,-1,4,1);gD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;gD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function FE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function iE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Oc)&&aG(c,Rc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Pj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Xn(c,d+1);try{a.o.z=dC(j,10)}catch(h){if(h=Ki(h),A(h,123))a.o.z=0;else throw h;}a.E=b;sE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,lc)?5:G(d,nc)?7:G(d,zc)?8:G(d,Pb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Bc)?13:G(d,Cc)?6:G(d,oc)?19:G(d,pc)?20:G(d,qc)?21:G(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=$F(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=$F(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=$F(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=$F(c,g++);for(;45==e;)--d,e=$F(c,g++)}a.B[b]=d}}} +function RD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new zC(b);try{for(;b.k=sC(b,b.b),b.k<b.j;)d=PD(dC(vC(b),10)).b,c=e=PD(dC(vC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ki(f),A(f,123))kn(f);else throw f;}}function cH(a,b,c,d,e){b=OG(a,b,c);5!=a.i[b]&&VG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),nn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Qc)} +function tE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Lq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Lq(a.o,"Stereomarking allowed only on single and double bonds!")} +function aH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=OG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=OG(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=OG(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=OG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))Lq(a.o,"Not unique E/Z geometry !");else{j=OG(a,b,e);f=OG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=OG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function TG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=OG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(VG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function bH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function hE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=TG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function kD(a){LG(this);this.o=a;this.z=this.v=this.u=0} +function 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xC(f);vC(g);vC(g);j=PD(dC(vC(g),10)).b; +for(e=1;e<=j;++e)c=PD(dC(vC(g),10)).b,this.B[c]=PD(dC(vC(g),10)).b}if(0==f.indexOf("M APO")){g=new xC(f);vC(g);vC(g);j=PD(dC(vC(g),10)).b;for(e=1;e<=j;++e)c=PD(dC(vC(g),10)).b,f=PD(dC(vC(g),10)).b,this.E=c,Z(this,0),iE(this,this.u,oc+f),this.E=0}}XG(this);eE(this)}} +function ME(a,b){var c,d,e,f,g;kD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));aG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new xC(b);d=PD(dC(vC(f),10)).b;e=PD(dC(vC(f),10)).b;for(c=1;c<=d;++c)g=vC(f),uE(this),iE(this,this.u,g),this.K[c]=(new XF(UF(vC(f)))).b,this.N[c]=-(new XF(UF(vC(f)))).b;for(c=1;c<=e;++c)if(BE(this),this.I[c]=PD(dC(vC(f),10)).b,this.J[c]=PD(dC(vC(f),10)).b,this.t[c]=PD(dC(vC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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204:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));Y(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);Y(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:tD(a,b,h,g+2,3);break;case 207:tD(a,b,h,g,4);break; +case 208:tD(a,b,h,g,5);break;case 209:tD(a,b,h,g,1);break;case 210:tD(a,b,h,g,6);break;case 211:tD(a,b,h,g,7);break;case 212:tD(a,b,h,g,8);break;case 213:rD(a,b,h,g,"FG"),a.G=new aB(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=IC[d]&&sD(a,b,h,g,GC[d],IC[d])} +function uD(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,X(d,EC),MA(d,0,0,c,b),a.pb?(X(d,(Xz(),bA)),lD(d,-1,0,c,b-1)):(X(d,FC),Y(d,0,0,c-1-2,0),X(d,mA(EC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),vD(d,a.Y),X(d,(Xz(),dA)),-1!=a.K.toLowerCase().indexOf(ke)&&X(d,eA),wD(d,a.K,10,15),xD(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function yD(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;X(d,EC);MA(d,0,0,c,b);a.pb?(X(d,(Xz(),bA)),Y(d,0,b-1,c,b-1),e=zD*(a.Z+a.T)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Z-1,e,a.Z-1,b-a.Z)):(X(d,FC),Y(d,0,0,0,b-1),Y(d,0,zD*a.Z,b-1,zD*a.Z),X(d,mA(EC)),Y(d,c-1,0,c-1,b-1-a.Z),Y(d,0,b-1,c-1,b-1));for(b=3;b<=zD+2;++b)kD(a,d,1,b);xD(a.Vb,a.R,0,2*a.Z+a.T)}} +function AD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;X(e,a.u);MA(e,0,0,c,b);d=a.eb?(hB(),kB):(hB(),mB);if((hB(),iB)==(hB(),iB))d==kB?e.b=l:e.b=Ag;d=new vz(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,rb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,ca=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=ca=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ca=3;f.x&&(fD(f),cD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ca*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=N(M(BD(13*f.o.C*j)));CD(f.o,j);f.o.B&&(X(g,(Xz(),dA)),lD(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=N(M(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(X(g,(CC(),JC)[f.e[j]]),h=g,r=K(f.K[j]-o/2),V=K(f.N[j]-o/2),L=u=o,mD(h,!0),nD(h,oD(h,r,V,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(X(g,(CC(),JC)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ca*Q,J=3*ca*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.K[h]+q),r[0]=K(f.N[h]-J),V[1]=K(f.K[o]+q),r[1]=K(f.N[o]-J),V[2]=K(f.K[o]-q),r[2]=K(f.N[o]+J),V[3]=K(f.K[h]-q),r[3]=K(f.N[h]+J),o=g,h=V,mD(o,!0),nD(o,DD(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){X(g,(Xz(),dA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&X(g,(CC(),JC)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];V=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&X(g,hA);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,dA);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(ca*Q)));u=N(M(Math.round(ca*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));vD(g,f.o.n);o=ED(f.o.o);J=f.f[j];h=tb;null!=J&&(h=J);J=pB(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,hA);wD(g,h,L,q);X(g,dA);break;default:if(1==f.C[j]||3==f.C[j])q=ca*Q,J=ca*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,mD(o,!0),nD(o,DD(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ca*Q;J=ca*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(dD,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];vD(g,f.o.n); +o=ED(f.o.o);J=y(zs,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);r=y(I,s,-1,f.u+1,1);n=y(FD,m,54,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(BD(2*f.o.C))));for(j=1;j<=f.u;++j)h=GD(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=r[j]=pB(f.o.o,h),n[j]=HD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,rb=l,f.o.Lb&&0<f.y[j]&&(rb+=Xb,1<f.y[j]&& +(rb+=f.y[j])),v=l,0!=f.B[j]&&(1<Yj(f.B[j])&&(v+=Yj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+rb+v+l:h=v+rb+l+h,E||(q=h),J[j]=h,q=pB(f.o.o,q),v=pB(f.o.o,h),V[j]=q,r[j]=v,v=n[j]=HD(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,X(g,f.o.u),-1==f.k&&0!=f.e[j]&&X(g,(CC(),JC)[f.e[j]]),MA(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?X(g,(CC(),JC)[f.e[j]]):X(g,(Xz(),dA)):X(g,(CC(),GC)[f.c[j]]),wD(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=V[j],v=r[j],L=N(M(BD(f.K[j]-q/2))),q=N(M(BD(f.N[j]+~~(o/2)-1))),X(g,(Xz(),hA)),wD(g,ba+f.r[h][1], +L+v,q);if(0<f.E||0<f.F)if(X(g,104==f.o.d?(Xz(),eA):(Xz(),kA)),0<f.E&&106!=f.o.d&&(v=n[f.E],lD(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ca+1)*Q,J=(ca+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(BD(f.K[h]+q))),E[1]=N(M(BD(f.K[o]+q))),v[0]=N(M(BD(f.N[h]-J))),v[1]=N(M(BD(f.N[o]-J))),E[3]=N(M(BD(f.K[h]-q))),E[2]=N(M(BD(f.K[o]-q))),v[3]=N(M(BD(f.N[h]+J))),v[2]=N(M(BD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(ca= +g,j=E,Q=v,ca.o&&(mD(ca,!1),nD(ca,DD(ca,j,Q,5,!0)))),106==f.o.d&&ID(f,f.I[f.F],f.J[f.F]))){ca=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ca;if(ca>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,(Xz(),eA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],lD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,(Xz(),bA)),Y(e,c-1,0,c-1,b-1)):(X(e,mA(EC)),Y(e,c-1,0,c-1,b-1),X(e,EC),Y(e,c-2,0,c-2,b-1),X(e,FC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,(Xz(),hA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new zA(Yb,0,13),a.X=new oB(a.U),null!=a.cb&&(d=pB(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Xz(),dA)),vD(e,a.U),wD(e,a.cb,c,b)));xD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function tD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(mD(b,!1),nD(b,DD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function JD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,EC);MA(d,0,0,b,c);a.pb?(X(d,(Xz(),bA)),c=14*(a.Z+a.T),lD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,mA(EC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,FC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)kD(a,d,b,1),kD(a,d,b,2);a.d=c;xD(a.Vb,a.Rb,0,0)}} +function qD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);pD(a,b,c+o-j,f,d-4-j-1,e,h)} +function KD(a,b,c){var d,e,f,g,j,h;LD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=MD(b);b=new wC(b,j,!0);e=l;for(d=1;5>=d;++d)e=ND(b,j);d=OD(bC(io(e.substr(0,3)),10)).b;g=OD(bC(io(e.substr(3,3)),10)).b;ND(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=ND(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new PD(a,f)}cD(a,1,d,1);cD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new PD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",$C(a),!1;null!=a.j&&a.$&&QD(a.$,a.j,!0);null!=a.k&& +a.$&&QD(a.$,a.k,!1);j=RD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new SD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];cD(a,1,j,0)}c&&$C(a);return!0}function Rq(a,b){a.lb=!0;a.K=b}function CD(a,b){100>b&&(!LC[b]&&(LC[b]=new zA(Yb,0,b)),!NC[b]&&us(NC,b,new oB(LC[b])),a.n=LC[b],a.o=NC[b])} +function Vq(a,b){var c,d;if(0==b)return!1;ZC(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:hD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;TD(a,UD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new cv("Cannot redo. Index is out of range.");if(!d.b.d)throw new cv(bc); +d.b=d.b.d;TD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(Rq(a,gc+(a.Ib.b+1)+da+a.Ib.d),d=VD(d),WD(a,d,!1,!0),null!=a.tb&&yC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(Rq(a,gc+(a.Ib.b+1)+da+a.Ib.d),d=VD(d),WD(a,d,!1,!0),null!=a.tb&&yC(a.tb,null));break;case 101:a.Mb&&XD(a.Mb);a.Mb=new YD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new ZD(a):a.Eb.hc.d._?$D(a.Eb.hc.d):aE(a.Eb);break;case 114:a.c&& +XD(a.c);a.c=new YD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,bE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=cE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(dD,m,-1,4,1);eD(a.$,d);a.nb=!0;a.$=new RC(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;dE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,eE(a.$,a.$.E),a.$.E=0,aD(a)):0<a.$.F&&(a.nb=!0,fE(a.$,a.$.F),a.$.F=0,aD(a));gE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new eB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new YA(c),dB(j,g),g.d=c,qz(g.e,a);py(a,j);a.F=j}hE(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(XD(a.p),a.p=null);0==a.$.E&&(a.p=new YD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,aD(a)),18==a.e&&(d=vo((Sq(),Tq).hc.b.hb,bh),iE(a.$,a.$.E,d),aD(a)),gE(a.$))}$C(a);return!0} +function Oq(a){var b,c,d;d=VC(a);c=l;if(a.Gb){var e,f,g;g=os([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)cE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(jE(g[1][0],3)+jE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+kE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+kE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new lE(a,a.gb,a.vb)),c=kE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function mE(a,b,c,d){var e;e=c;var f=d,g,j;(g=nE(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=jD(a,!0)),a.x):(!a.w&&(a.w=jD(a,!1)),a.w),hE(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=oE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=zD+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",$C(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",$C(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Vq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)eE(a.$,a.$.E),a.$.E=0,aD(a);else{if(106==a.d)return!0;if(108==a.d)pE(a.$,a.$.E,0),aD(a);else if(157==a.d)pE(a.$,a.$.E,1),aD(a);else if(158==a.d)pE(a.$,a.$.E,-1),aD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):aD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),aD(a);else if(230==a.d)a.P=3,aD(a);else if(233<=a.d&&262>a.d)rE(a.$,!1),aD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;iE(a.$,a.$.E,vo(a.Eb.f.hc.b.hb,bh));a.$.n=!0;aD(a)}else if(105==a.d)sE(a.$),aD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=vo((Sq(),Tq).hc.b.hb,bh),1>d.length&&(d=Sc),iE(a.$,a.$.E, +d)),aD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,qE(a.$),aD(a);else if(0<a.$.F)if(104==a.d)fE(a.$,a.$.F),a.$.F=0,aD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Rq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;eE(d,c);d.b[c]=0}a.$.F=0;aD(a)}else if(201==a.d)tE(a.$,a.$.F),aD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),aD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,aD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,aD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),aD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=vo(a.Eb.f.hc.b.hb,bh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;aD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new iD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(uE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,qE(a.$)):300<a.d?(uE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=vo((Sq(),Tq).hc.b.hb,bh),1>d.length&&(d=Sc),iE(a.$,1,d))):230==a.d?vE(a,null,!0):233<=a.d&&262>a.d?(uE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,rE(a.$,!0)):OB();aD(a)}else e=!1;e&&(gE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,$C(a))}return e} +function wE(a,b,c,d){var e,f;if(a.A||!a.ib||nE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=xE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)eE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),fE(b,e),0<xE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Rq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,N(M(Math.round(h))));b.j[b.w]=b.u;0<xE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Rq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(oE(b)||nE(b))YC(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(dD,m,-1,4,1);eD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;ZC(a);a.nb=!0;$C(a);a.Tb=c;a.Ub=d;return!0} +function yE(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||nE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((CC(),KC)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;zE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(zE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;ZC(a);a.nb=!0;$C(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function AE(a){if(a.A)return!0;a.jb&&(a.jb=!1,aD(a));a.lb=!1;a.Q=lh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=xE(b,b.u),6>b.A[c]&&(BE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),eE(b,b.u));b.D=!1;aD(a)}else a:{var b=a.$,e,f;c=xE(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Rq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Rq(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=N(M(BD((b.K[b.G]+b.K[c])/2))),b.O[b.v]=N(M(BD((b.N[b.G]+b.N[c])/2))))}}gD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,UD(b),b.b.d=c),aD(a),a.s=!1)}else 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LG(a){a.c=y(I,s,-1,20,1);a.B=y(I,s,-1,20,1);a.K=y(dD,m,-1,20,1);a.N=y(dD,m,-1,20,1);a.H=os([20,7]);a.e=y(I,s,-1,20,1);a.d=y(zs,m,1,20,0);a.p=y(zs,m,1,20,0);a.y=y(I,s,-1,20,1);a.A=y(I,s,-1,20,1);a.I=y(I,s,-1,20,1);a.J=y(I,s,-1,20,1);a.t=y(I,s,-1,20,1);a.C=y(I,s,-1,20,1);a.L=y(I,s,-1,20,1);a.O=y(I,s,-1,20,1);a.f=y(zs,m,1,20,0);a.r=os([10,2]);a.j=y(I,s,-1,101,1)} +function MG(a,b,c,d){var e,f,g,j,h,n,o,r,q;h=y(I,s,-1,4,1);f=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(f*f+g*g);0.001>o&&(o=0.001);q=g/o;e=f/o;n=y(I,s,-1,4,1);for(j=0;4>j;++j)d[j]==c||0>=d[j]||(0==n[1]?n[1]=d[j]:0==n[2]?n[2]=d[j]:0==n[3]&&(n[3]=d[j]));r=y(dD,m,-1,4,1);d=y(dD,m,-1,4,1);for(j=1;3>=j;++j)3==j&&0==n[3]||(f=(a.K[n[j]]-a.K[b])*e+(a.N[n[j]]-a.N[b])*q,g=(a.N[n[j]]-a.N[b])*e-(a.K[n[j]]-a.K[b])*q,o=Math.sqrt(f*f+g*g),0.001>o&&(o=0.001),r[j]=g/o,d[j]=f/o);a=NG(r[1],d[1],r[2],d[2]);0<n[3]?(b= 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2:c=y(dD,m,-1,2,1);PG(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==xE(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Rq(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];BE(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&tE(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=N(M(BD((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=N(M(BD((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function rE(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&pE(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,pE(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= 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if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];eE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)uE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], 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e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function qE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])RG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,RG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Rq(a.o,"ERROR - cannot add aromatic spiro ring 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+a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)uE(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)BE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[OG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[OG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(BD((a.K[b]+a.K[e])/2))),a.O[c]=N(M(BD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;BE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(BD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(BD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(BD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(BD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(BD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(BD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(eE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&QG(a,j);-1<n&&(a.E=n)} +function RG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)uE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function QG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=xE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function OG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function SG(a,b,c){var d,e,f,g;e=lh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(rt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)rt(c[d])&&!ft(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)lt(c[d],e)&&(b[d]=g,c[d]=lh,++f);if(f==a.u)break}return g==a.u} +function fD(a){var b,c,d;b=y(dD,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{eD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;gD(a)}} +function eD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function pE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=TG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Rq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Rq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Rq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Rq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Rq(a.o,"Charge change not possible on the halogen !");break;case 18:Rq(a.o, +"Use X button to change charge on the X atom !")}} +function RD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&eE(a,c);fD(a);Rq(a.o,"Smaller part(s) removed !");return 1} +function xE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function CE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];gE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),gE(a));4==a.t[d]&&(a.t[d]=1)}} +function NG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function dE(a){var b;UG(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);gD(a);gE(a)} +function uE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),gG(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),gG(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),gG(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),gG(a.e,b,a.e.length),a.e=b,b=y(zs,m,1,c,0),gG(a.d,b,a.d.length),a.d=b,b=y(zs,m,1,c,0),gG(a.p,b,a.p.length),a.p=b,b=y(dD,m,-1,c,1),gG(a.K,b,a.K.length),a.K=b,b=y(dD,m,-1,c,1),gG(a.N,b,a.N.length),a.N=b,b=os([c,7]),gG(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),gG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function HD(a,b,c,d,e,f,g){var j;j=N(M(BD(a.K[c]-d/2)));g||(j-=e-d);a=N(M(BD(a.N[c]-~~(f/2))));return new Yy(j-1-b,a-b,e+1+2*b,f+2*b)} +function BE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),gG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),gG(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),gG(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),gG(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),gG(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),gG(a.O,c,a.O.length),a.O=c,b=y(zs,m,1,b,0),gG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function kE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(CC(),aa);j+="JME 2013-10-12 "+new uG+"\n \n";j+=jE(a.u,3)+jE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=HE(0.055999999999999994*(a.K[e]-c),10,4)+HE(0.055999999999999994*(g-a.N[e]),10,4)+HE(0,10,4);h=GD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+jE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=jE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:VG(a,e)&&(g=2),c=jE(a.I[e],3)+jE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=jE(a.J[e],3)+jE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=jE(a.J[e],3)+jE(a.I[e],3)),j+=c+jE(g,3)+jE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+jE(e,4)+jE(a.B[e],4)+aa);return j+"M END\n"} +function JE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,rb,V,L,ca,Gc,dg,wb,Nd,Od,Pd,Wa,Hc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);wb=y(I,s,-1,a.u+1,1);v=y(WG,m,-1,a.u+1,2);D=y(WG,m,-1,a.v+1,2);ca=0;if(0==a.u)return l;RD(a,!0);dg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){dg=!1;break}if(a.o.t&&dg){XG(a);CE(a);YG(a,D);ZG(a,v,D);var Eb,sd,hf,$b,ye,td,ud,eb,VH,Ud,w,Aa,Bm,Cm,Ms,of,Oa,Dm,Em,Kc,Fm;Eb=y(I,s,-1,a.u+1,1);sd=y(I,s,-1,a.u+1,1);eb=y($G,m,-1,a.u+1,3);var Ns=a.u,Gm, +rh,Os,pg,zj,Ge,pf;zj=y($G,m,-1,Ns+2,3);Ge=y(I,s,-1,100,1);pf=5;pg=0;Ge[0]=3;zj[1]=nh;zj[2]=oh;Os=2;if(!(3>Ns))for(;pf<Ge[pg]*Ge[pg];){rh=0;for(Gm=!0;Gm&&rh<=pg&&pf>=Ge[rh]*Ge[rh];)0==pf%Ge[rh]?Gm=!1:++rh;if(Gm){zj[++Os]=ot(pf);if(Os>=Ns)break;pg<Ge.length-1&&(++pg,Ge[pg]=pf)}pf+=2}for(w=1;w<=a.u;++w){for(Aa=Em=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Em*=a.i[Aa]);Dm=a.c[w];18==Dm&&(Fm=a.p[w],td=Fm.charCodeAt(0)-65+1,ud=0,1<Fm.length&&(ud=Fm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Dm=28*td+ud); +of=0;-2>a.B[w]?of=1:-2==a.B[w]?of=2:-1==a.B[w]?of=3:1==a.B[w]?of=4:2==a.B[w]?of=5:2<a.B[w]&&(of=6);Kc=1;eb[w]=ot(Em);Kc*=126;eb[w]=jt(eb[w],ot(a.y[w]*Kc));Kc*=7;eb[w]=jt(eb[w],ot(of*Kc));Kc*=7;eb[w]=jt(eb[w],ot(Dm*Kc));Kc*=783;eb[w]=jt(eb[w],ot(a.A[w]*Kc))}for(ye=0;!SG(a,Eb,eb);){Ms=!1;for(w=1;w<=a.u;++w)Eb[w]!=sd[w]&&(sd[w]=Eb[w],Ms=!0);if(Ms){for(w=1;w<=a.u;++w){eb[w]=mh;for(Aa=1;Aa<=a.A[w];++Aa)eb[w]=st(eb[w],zj[Eb[a.H[w][Aa]]])}ye=0}else if(0<ye){for(w=1;w<=a.u;++w)eb[w]=mh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Eb[w]==Eb[Aa]){eb[w]=nh;break a}}else{for(w=1;w<=a.u;++w){eb[w]=mh;for(Aa=1;Aa<=a.A[w];++Aa)hf=a.H[w][Aa],eb[w]=st(eb[w],ot(a.c[hf]*a.i[OG(a,w,hf)]))}ye=1}SG(a,Eb,eb);for(w=1;w<=a.u;++w)eb[w]=ot(sd[w]*a.u+Eb[w])}for(w=1;w<=a.u;++w)sd[w]=Eb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(sd[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];sd[w]=sd[Oa];sd[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Eb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Eb[a.I[w]],a.J[w]=Eb[a.J[w]],a.I[w]>a.J[w]&&(Ud=a.I[w],a.I[w]=a.J[w],a.J[w]=Ud,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Cm=Bm= +a.u;$b=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Bm?(Bm=a.I[Aa],Cm=a.J[Aa],$b=Aa):a.I[Aa]==Bm&&a.J[Aa]<Cm&&(Cm=a.J[Aa],$b=Aa);Ud=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Ud;Ud=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Ud;Ud=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Ud;Ud=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Ud;VH=a.f[w];a.f[w]=a.f[$b];a.f[$b]=VH}dE(a);gE(a);YG(a,D);ZG(a,v,D)}else{YG(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Hc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=wb[c]){Gc=!0;for(J=1;J<=ca;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Gc=!1;break}Gc&&(++ca,r[ca]=c,q[ca]=g)}}else o[++L]=g;if(0==L){if(Hc==a.u)break;c=n[V--]}else if(1==L)wb[o[1]]=c,c=o[1],a.b[c]=++Hc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=OG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=OG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);wb[e]=c;c=e;a.b[e]=++Hc}}wb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(WG,m,-1,a.u+1,2);Nd=y(WG,m,-1,a.u+1,2);f=Hc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(wb[c]=f);b[++Hc]=c;for(a.b[c]=0;;){L=e=0;rb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ca;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<rb&&(e=g,rb=a.b[g]))}if(0==e){if(0==V)break a;Nd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Od=y(I,s,-1,a.v+1,1);Pd=y(I,s,-1,a.u+1,1);if(a.o.Pb){var XH=wb,XL=ca,Ps,YH,sh,He,Qs,Rs,Na,Aj,Ss;sh=y(I,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)sh[b[Na]]=Na;Qs=y(WG,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)Ps=b[Na],YH=XH[Ps],He=OG(a,Ps,YH),0!=He&&(aH(a,He,sh,Od,D),Qs[He]=!0);for(Na=1;Na<=a.v;++Na)Qs[Na]||aH(a,Na,sh,Od,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){Rs=Ss=0;for(Aj=1;Aj<=a.A[Na];++Aj){He=OG(a,Na,a.H[Na][Aj]);if(5==a.i[He])continue a;1==a.t[He]&&0!=bH(a,He,Na)&&++Ss;2==a.t[He]&&(Rs=a.H[Na][Aj])}if(0!=Ss)if(0<Rs){var ia=a,$H=Na,qf=sh,Xc=Pd,mc=void 0,Bj=void 0,Lc=void 0,Ie=void 0,Mc=void 0,Hm=void 0,Im=void 0,Jm=void 0,Vd=void 0,Yc=void 0,Zc=void 0, +Ts=void 0,Cj=void 0,Wd=void 0,Dj=void 0,Je=void 0,Ej=void 0,Us=void 0,Fj=void 0,Ke=void 0,aI=void 0,rf=void 0,bI=void 0,Vs=void 0,Gj=void 0,sf=void 0,Zc=1,Bj=$H,mc=y(I,s,-1,ia.u+1,1);for(mc[1]=$H;;){Ts=!1;for(Yc=1;Yc<=ia.A[Bj];++Yc)if(Lc=ia.H[Bj][Yc],!(Lc==mc[1]||Lc==mc[Zc-1]))if(Ie=OG(ia,Bj,Lc),2==ia.t[Ie]&&5!=ia.i[Ie]){Bj=mc[++Zc]=Lc;Ts=!0;break}if(!Ts)break}if(!(0==Zc%2||2>ia.A[mc[Zc]]||3<ia.A[mc[Zc]])){sf=mc[1];Mc=mc[~~((Zc+1)/2)];Vd=mc[Zc];rf=Ke=Je=Wd=0;Vs=Us=!1;for(Yc=1;Yc<=ia.A[sf];++Yc)Lc= +ia.H[sf][Yc],Ie=OG(ia,sf,Lc),1!=ia.t[Ie]||5==ia.i[Ie]||(0==Wd?Wd=Lc:Je=Lc);0<qf[Je]&&qf[Wd]>qf[Je]&&(Hm=Wd,Wd=Je,Je=Hm);Cj=Wd;0==Wd&&(Cj=Je,Us=!0);for(Yc=1;Yc<=ia.A[Vd];++Yc)Lc=ia.H[Vd][Yc],Ie=OG(ia,Vd,Lc),1!=ia.t[Ie]||5==ia.i[Ie]||(0==Ke?Ke=Lc:rf=Lc);0<qf[rf]&&qf[Ke]>qf[rf]&&(Hm=Ke,Ke=rf,rf=Hm);Fj=Ke;0==Ke&&(Fj=rf,Vs=!0);Dj=bH(ia,OG(ia,sf,Wd),sf);Ej=bH(ia,OG(ia,sf,Je),sf);aI=bH(ia,OG(ia,Vd,Ke),Vd);bI=bH(ia,OG(ia,Vd,rf),Vd);1<(0>Dj+Ej?-(Dj+Ej):Dj+Ej)||0!=aI||0!=bI?Rq(ia.o,"Bad stereoinfo on allene !"): +(Im=ia.K[mc[Zc-1]]-ia.K[Vd],Jm=ia.N[mc[Zc-1]]-ia.N[Vd],Gj=Math.sqrt(Im*Im+Jm*Jm),0.001>Gj&&(Gj=0.001),0<(ia.N[Fj]-ia.N[mc[Zc-1]])*(Im/Gj)-(ia.K[Fj]-ia.K[mc[Zc-1]])*(Jm/Gj)?Xc[Mc]=1:Xc[Mc]=-1,Us&&(Xc[Mc]*=-1),Vs&&(Xc[Mc]*=-1),Cj==Wd&&0>Dj&&(Xc[Mc]*=-1),Cj==Je&&0>Ej&&(Xc[Mc]*=-1),qf[Cj]>qf[Fj]&&(Xc[Mc]*=-1))}}else b:{var nc=a,oc=Na,YL=XH,ZL=sh,$L=r,aM=q,bM=XL,Km=Pd,Lm=void 0,$c=void 0,Ws=void 0,th=void 0,Da=void 0,uh=void 0,wd=void 0,Hj=void 0,Xd=void 0,Ob=void 0,ga=void 0,Gb=void 0,Le=void 0,Mm=void 0, +ad=void 0,oa=void 0,Nm=void 0,Gb=y(I,s,-1,4,1),Mm=y(I,s,-1,4,1),vh=nc,Yd=oc,cI=ZL,Xs=YL,dI=$L,eI=aM,cM=bM,Hb=Gb,Ij=void 0,bd=void 0,Om=void 0,Pm=void 0,Ys=void 0,Jj=void 0,Jj=-1;0<Xs[Yd]&&(Hb[++Jj]=Xs[Yd]);for(bd=1;bd<=cM;++bd)dI[bd]==Yd&&(Hb[++Jj]=eI[bd]),eI[bd]==Yd&&(Hb[++Jj]=dI[bd]);for(bd=Jj+1;bd<vh.A[Yd];++bd){Ys=vh.u+1;Om=1;c:for(;Om<=vh.A[Yd];++Om){Ij=vh.H[Yd][Om];for(Pm=0;Pm<bd;++Pm)if(Ij==Hb[Pm])continue c;cI[Ij]<Ys&&(Ys=cI[Ij],Hb[bd]=Ij)}}0==Xs[Yd]&&0<vh.y[Yd]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= +Hb[0],Hb[0]=-1):0<vh.y[Yd]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(Da=Hj=uh=th=Nm=wd=Ob=0;4>Da;++Da)0>=Gb[Da]||(Lm=OG(nc,oc,Gb[Da]),Mm[Da]=bH(nc,Lm,oc),0<Mm[Da]?(++Ob,Nm=Gb[Da],uh=Gb[Da]):0>Mm[Da]?(++wd,th=Gb[Da],uh=Gb[Da]):Hj=Gb[Da]);Xd=Ob+wd;oa=y(I,s,-1,4,1);ad=0;if(3==nc.A[oc]){if(1==Ob&&1==wd||3==Xd&&0<Ob&&0<wd){Rq(nc.o,"Error in C3H stereospecification !");break b}Le=Gb[0];1==Xd?Le=uh:2==Xd&&(Le=Hj);ga=MG(nc,oc,Le,Gb);oa[0]=uh;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Ob?ad=1:ad=-1}else if(4==nc.A[oc])if(1== +Xd)ga=MG(nc,oc,uh,Gb),oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Ob?ad=1:ad=-1;else{Le=Gb[0];1<Hj&&(Le=Hj);1==Ob?Le=Nm:1==wd&&(Le=th);ga=MG(nc,oc,Le,Gb);$c=y(I,s,-1,4,1);for(Da=0;4>Da;++Da)Lm=OG(nc,oc,ga[Da]),$c[Da]=bH(nc,Lm,oc);if(4==Xd){if(0==Ob||0==wd){Rq(nc.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],ad=$c[0];else{for(Da=0;4>Da;++Da)-1==$c[Da]&&($c[Da]=0);Xd=2}}else if(3==Xd)if(3==Ob||3==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]= +ga[2],oa[3]=ga[1],0<Ob?ad=-1:ad=1;else{1==Ob?Ob=Ws=1:wd=Ws=-1;for(Da=0;4>Da;++Da)$c[Da]==Ws&&($c[Da]=0);Xd=2}if(2==Xd)if(1==Ob&&1==wd)ga[1]==th?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==th&&(ga[2]=ga[3]),oa[0]=Nm,oa[1]=th,oa[2]=ga[2],oa[3]=ga[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){Rq(nc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Ob?ad=1:ad=-1}}var W=oa,Kj=Gb,nb=void 0;Kj[0]==W[1]?(nb= +W[0],W[0]=W[1],W[1]=nb,nb=W[2],W[2]=W[3],W[3]=nb):Kj[0]==W[2]?(nb=W[2],W[2]=W[0],W[0]=nb,nb=W[1],W[1]=W[3],W[3]=nb):Kj[0]==W[3]&&(nb=W[3],W[3]=W[0],W[0]=nb,nb=W[1],W[1]=W[2],W[2]=nb);Kj[1]==W[2]?(nb=W[1],W[1]=W[2],W[2]=nb,nb=W[2],W[2]=W[3],W[3]=nb):Kj[1]==W[3]&&(nb=W[1],W[1]=W[3],W[3]=nb,nb=W[2],W[2]=W[3],W[3]=nb);oa[2]==Gb[2]?Km[oc]=1:oa[2]==Gb[3]?Km[oc]=-1:Rq(nc.o,"Error in stereoprocessing ! - t30");Km[oc]*=ad}}}Wa=new fG;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Wa.b.b+=ua);0<wb[u]&&cH(a,c,wb[c],Wa,Od);var wh=v[c],Ib=void 0,Lj=void 0,xh=void 0,T=void 0,T=Sc,Ib=!1;0!=a.B[c]&&(Ib=!0);0!=Pd[c]&&(Ib=!0);xh=-1;for(Lj=1;Lj<=a.z;++Lj)if(a.r[Lj][0]==c){xh=a.r[Lj][1];break}-1<xh&&(Ib=!0);a.o.Ob&&0<a.e[c]&&(Ib=!0,xh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:wh?T="c":T=Jb;break;case 4:wh?(T=Ff,0<a.y[c]&&(Ib=!0)):T=hc;break;case 5:wh?T="o":T=rc;break;case 7:wh?(T="p",0<a.y[c]&&(Ib=!0)):T=tc;break;case 8:wh?T=sg:T=Ec;break;case 13:wh?T=wg:T=Ic;Ib=!0;break;case 6:T= +Jc;Ib=!0;break;case 9:T=Tb;break;case 10:T=Nb;break;case 11:T=Fb;break;case 12:T=Zb;break;case 1:T=Xb;Ib=!0;break;case 19:T=uc;Ib=!0;break;case 20:T=vc;Ib=!0;break;case 21:T=wc;Ib=!0;break;case 22:T=xc;Ib=!0;break;case 18:Ib=!0,T=a.p[c],(G(T,wa)||G(T,ed)||G(T,xb))&&(Ib=!1)}Ib&&(T=Tc+T,1==Pd[c]?T+=ub:-1==Pd[c]&&(T+=vb),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=xa:T+=Ba,1<Yj(a.B[c])&&(T+=Yj(a.B[c]))),-1<xh&&(T+=lb+xh),T+=Wc);xn(Wa.b,T);for(E=1;E<=ca;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&cH(a,r[E],q[E],Wa,Od),9<E&&(Wa.b.b+="%"),wn(Wa,l+(new S(E)).b);Nd[c]&&(Wa.b.b+=va)}return Wa.b.b}function IE(a){a=new RC(a);dE(a);return a} +function eE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)hD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function fE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&eE(a,c);0==a.A[d]&&eE(a,d)} +function XG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=OG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&eE(a,c)}}}function UG(a){var b;b=a.c.length;a.H=os([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function ZG(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(WG,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[OG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(xb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(WG,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(WG,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:VG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(WG,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function gD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(BD((a.K[b]+a.K[c])/2))),a.O[d]=N(M(BD((a.N[b]+a.N[c])/2)))}function YG(a,b){var c;for(c=1;c<=a.v;++c)ID(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function GD(a,b){var c;c=(CC(),IC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function VG(a,b){return 2==a.t[b]?!0:!1}function ID(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function sE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=os([b+5,2]),gG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function bE(a){var b;a.z=0;a.s=0;JE(a);for(b=1;b<=a.u;++b)a.E=b,sE(a);a.E=0} +function cE(a){var b,c;b=y(dD,m,-1,4,1);eD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function YC(a,b){var c,d,e,f,g,j,h,n;c=y(dD,m,-1,4,1);eD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;eD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function FE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function iE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&aG(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Xb);g=Xj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=qo(c,d+1);try{a.o.z=bC(j,10)}catch(h){if(h=Ri(h),A(h,78))a.o.z=0;else throw h;}a.E=b;sE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Jb)?3:G(d,Bb)?2:G(d,hc)?4:G(d,rc)?5:G(d,tc)?7:G(d,Ec)?8:G(d,Tb)?9:G(d,Nb)?10:G(d,Fb)?11:G(d,Zb)?12:G(d,Xb)?1:G(d,Ic)?13:G(d,Jc)?6:G(d,uc)?19:G(d,vc)?20:G(d,wc)?21:G(d,xc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=$F(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=$F(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=$F(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=$F(c,g++);for(;45==e;)--d,e=$F(c,g++)}a.B[b]=d}}} +function QD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new xC(b);try{for(;b.k=qC(b,b.b),b.k<b.j;)d=OD(bC(tC(b),10)).b,c=e=OD(bC(tC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ri(f),A(f,78))un(f);else throw f;}}function cH(a,b,c,d,e){b=OG(a,b,c);5!=a.i[b]&&VG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),xn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Vc)} +function tE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Rq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Rq(a.o,"Stereomarking allowed only on single and double bonds!")} +function aH(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=OG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=OG(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=OG(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=OG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))Rq(a.o,"Not unique E/Z geometry !");else{j=OG(a,b,e);f=OG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=OG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function TG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=OG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(VG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function bH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function gE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=TG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function iD(a){LG(this);this.o=a;this.z=this.v=this.u=0} +function 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vC(f);tC(g);tC(g);j=OD(bC(tC(g),10)).b; +for(e=1;e<=j;++e)c=OD(bC(tC(g),10)).b,this.B[c]=OD(bC(tC(g),10)).b}if(0==f.indexOf("M APO")){g=new vC(f);tC(g);tC(g);j=OD(bC(tC(g),10)).b;for(e=1;e<=j;++e)c=OD(bC(tC(g),10)).b,f=OD(bC(tC(g),10)).b,this.E=c,Z(this,0),iE(this,this.u,uc+f),this.E=0}}XG(this);dE(this)}} +function ME(a,b){var c,d,e,f,g;iD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));aG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new vC(b);d=OD(bC(tC(f),10)).b;e=OD(bC(tC(f),10)).b;for(c=1;c<=d;++c)g=tC(f),uE(this),iE(this,this.u,g),this.K[c]=(new XF(UF(tC(f)))).b,this.N[c]=-(new XF(UF(tC(f)))).b;for(c=1;c<=e;++c)if(BE(this),this.I[c]=OD(bC(tC(f),10)).b,this.J[c]=OD(bC(tC(f),10)).b,this.t[c]=OD(bC(tC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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104:U(b,zA);X(b,h+7,g+7,h+a.Z-7,g+a.Z-7);X(b,h+8,g+7,h+a.Z-6,g+a.Z-7);X(b,h+7,g+a.Z-7,h+a.Z-7,g+7);X(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,yA);break;case 105:a.Ob?(U(b,DA),X(b,h+11,g+5,h+9,g+9),X(b,h+9,g+9,h+4,g+9),X(b,h+4,g+9,h+8,g+12),X(b, +h+8,g+12,h+6,g+18),X(b,h+6,g+18,h+11,g+15),X(b,h+12,g+5,h+14,g+9),X(b,h+14,g+9,h+19,g+9),X(b,h+19,g+9,h+15,g+12),X(b,h+15,g+12,h+17,g+18),X(b,h+17,g+18,h+12,g+15),U(b,yA)):ND(a,b,h,g,"123");break;case 114:U(b,FA);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);gB(b,d,c,f,f);U(b,yA);OD(a,b,h,g,sA,"i");break;case 201:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);X(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:X(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);X(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));X(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);X(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:X(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));X(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));X(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:PD(a,b,h,g+2,3);break;case 207:PD(a,b,h,g,4);break; +case 208:PD(a,b,h,g,5);break;case 209:PD(a,b,h,g,1);break;case 210:PD(a,b,h,g,6);break;case 211:PD(a,b,h,g,7);break;case 212:PD(a,b,h,g,8);break;case 213:ND(a,b,h,g,"FG"),a.G=new vB(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=dD[d]&&OD(a,b,h,g,bD[d],dD[d])} +function QD(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,U(d,$C),gB(d,0,0,c,b),a.pb?(U(d,(rA(),wA)),HD(d,-1,0,c,b-1)):(U(d,aD),X(d,0,0,c-1-2,0),U(d,HA($C)),X(d,0,b-1,c-1,b-1),X(d,c-1,0,c-1,b-1)),RD(d,a.Y),U(d,(rA(),yA)),-1!=a.K.toLowerCase().indexOf(je)&&U(d,zA),SD(d,a.K,10,15),TD(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function UD(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;U(d,$C);gB(d,0,0,c,b);a.pb?(U(d,(rA(),wA)),X(d,0,b-1,c,b-1),e=VD*(a.Z+a.T)+2,X(d,0,e,c,e),X(d,0,e,0,b),X(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,aD),X(d,0,0,0,b-1),X(d,0,VD*a.Z,b-1,VD*a.Z),U(d,HA($C)),X(d,c-1,0,c-1,b-1-a.Z),X(d,0,b-1,c-1,b-1));for(b=3;b<=VD+2;++b)GD(a,d,1,b);TD(a.Vb,a.R,0,2*a.Z+a.T)}} +function WD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;U(e,a.u);gB(e,0,0,c,b);d=a.eb?(DB(),GB):(DB(),IB);if((DB(),EB)==(DB(),EB))d==GB?e.b=l:e.b=yg;d=new Qz(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,qb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,fa=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=fa=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,fa=3;f.x&&(BD(f),yD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=N(M(XD(13*f.o.C*j)));YD(f.o,j);f.o.B&&(U(g,(rA(),yA)),HD(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=N(M(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(YC(),eD)[f.e[j]]),h=g,r=K(f.K[j]-o/2),V=K(f.N[j]-o/2),L=u=o,ID(h,!0),JD(h,KD(h,r,V,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(U(g,(YC(),eD)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*fa*Q,J=3*fa*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.K[h]+q),r[0]=K(f.N[h]-J),V[1]=K(f.K[o]+q),r[1]=K(f.N[o]-J),V[2]=K(f.K[o]-q),r[2]=K(f.N[o]+J),V[3]=K(f.K[h]-q),r[3]=K(f.N[h]+J),o=g,h=V,ID(o,!0),JD(o,ZD(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){U(g,(rA(),yA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(YC(),eD)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];V=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,CA);q=n*Q;J=n*D;X(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));X(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));U(g,yA);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));X(g,o,h,V,r);L=N(M(Math.round(fa*Q)));u=N(M(Math.round(fa*D)));X(g,o+L,h-u,V+L,r-u);X(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,X(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));RD(g,f.o.n);o=$D(f.o.o);J=f.f[j];h=ub;null!=J&&(h=J);J=LB(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));U(g,CA);SD(g,h,L,q);U(g,yA);break;default:if(1==f.C[j]||3==f.C[j])q=fa*Q,J=fa*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,ID(o,!0),JD(o,ZD(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*Q;J=fa*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,X(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else X(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(zD,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];RD(g,f.o.n); +o=$D(f.o.o);J=y(Ls,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);r=y(I,s,-1,f.u+1,1);n=y(aE,m,55,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(XD(2*f.o.C))));for(j=1;j<=f.u;++j)h=bE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=r[j]=LB(f.o.o,h),n[j]=cE(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,qb=l,f.o.Lb&&0<f.y[j]&&(qb+=Xb,1<f.y[j]&& +(qb+=f.y[j])),v=l,0!=f.B[j]&&(1<Xj(f.B[j])&&(v+=Xj(f.B[j])),0<f.B[j]?v+=ya:v+=Ca),L||!E?h=h+qb+v+l:h=v+qb+l+h,E||(q=h),J[j]=h,q=LB(f.o.o,q),v=LB(f.o.o,h),V[j]=q,r[j]=v,v=n[j]=cE(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(YC(),eD)[f.e[j]]),gB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(YC(),eD)[f.e[j]]):U(g,(rA(),yA)):U(g,(YC(),bD)[f.c[j]]),SD(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=V[j],v=r[j],L=N(M(XD(f.K[j]-q/2))),q=N(M(XD(f.N[j]+~~(o/2)-1))),U(g,(rA(),CA)),SD(g,ba+f.r[h][1], +L+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(rA(),zA):(rA(),FA)),0<f.E&&106!=f.o.d&&(v=n[f.E],HD(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(fa+1)*Q,J=(fa+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(XD(f.K[h]+q))),E[1]=N(M(XD(f.K[o]+q))),v[0]=N(M(XD(f.N[h]-J))),v[1]=N(M(XD(f.N[o]-J))),E[3]=N(M(XD(f.K[h]-q))),E[2]=N(M(XD(f.K[o]-q))),v[3]=N(M(XD(f.N[h]+J))),v[2]=N(M(XD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(fa= +g,j=E,Q=v,fa.o&&(ID(fa,!1),JD(fa,ZD(fa,j,Q,5,!0)))),106==f.o.d&&dE(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(rA(),zA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],HD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(rA(),wA)),X(e,c-1,0,c-1,b-1)):(U(e,HA($C)),X(e,c-1,0,c-1,b-1),U(e,$C),X(e,c-2,0,c-2,b-1),U(e,aD),X(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(rA(),CA)),X(e,d,~~(b/2),d+48,~~(b/2)),X(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +X(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new UA($b,0,13),a.X=new KB(a.U),null!=a.cb&&(d=LB(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,U(e,(rA(),yA)),RD(e,a.U),SD(e,a.cb,c,b)));TD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function PD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(ID(b,!1),JD(b,ZD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));X(b,h[0],n[0],h[1],n[1]);X(b,h[2],n[2],h[3],n[3]);X(b,h[4],n[4],h[5],n[5])}} +function eE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,$C);gB(d,0,0,b,c);a.pb?(U(d,(rA(),wA)),c=14*(a.Z+a.T),HD(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,HA($C)),X(d,b-1,0,b-1,c-1),X(d,0,c-1,b-1-2,c-1),U(d,aD),X(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)GD(a,d,b,1),GD(a,d,b,2);a.d=c;TD(a.Vb,a.Rb,0,0)}} +function MD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);X(a,j,q,f,h);X(a,g,q,f,h);j=~~(n/3);X(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);LD(a,b,c+o-j,f,d-4-j-1,e,h)} +function fE(a,b,c){var d,e,f,g,j,h;gE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=hE(b);b=new SC(b,j,!0);e=l;for(d=1;5>=d;++d)e=iE(b,j);d=jE(xC(ho(e.substr(0,3)),10)).b;g=jE(xC(ho(e.substr(3,3)),10)).b;iE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=iE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new kE(a,f)}yD(a,1,d,1);yD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new kE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",vD(a),!1;null!=a.j&&a.$&&lE(a.$,a.j,!0);null!=a.k&& +a.$&&lE(a.$,a.k,!1);j=mE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new nE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];yD(a,1,j,0)}c&&vD(a);return!0}function cr(a,b){a.lb=!0;a.K=b}function YD(a,b){100>b&&(!gD[b]&&(gD[b]=new UA($b,0,b)),!iD[b]&&Gs(iD,b,new KB(gD[b])),a.n=gD[b],a.o=iD[b])} +function gr(a,b){var c,d;if(0==b)return!1;uD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:DD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;oE(a,pE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new rv("Cannot redo. Index is out of range.");if(!d.b.d)throw new rv(cc); +d.b=d.b.d;oE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(cr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=qE(d),rE(a,d,!1,!0),null!=a.tb&&UC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(cr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=qE(d),rE(a,d,!1,!0),null!=a.tb&&UC(a.tb,null));break;case 101:a.Mb&&sE(a.Mb);a.Mb=new tE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new uE(a):a.Eb.hc.d._?vE(a.Eb.hc.d):wE(a.Eb);break;case 114:a.c&& +sE(a.c);a.c=new tE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,xE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=yE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(zD,m,-1,4,1);AD(a.$,d);a.nb=!0;a.$=new mD(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;zE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,AE(a.$,a.$.E),a.$.E=0,wD(a)):0<a.$.F&&(a.nb=!0,BE(a.$,a.$.F),a.$.F=0,wD(a));CE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new AB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new sB(c),yB(j,g),g.d=c,Lz(g.e,a);Iy(a,j);a.F=j}zB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(sE(a.p),a.p=null);0==a.$.E&&(a.p=new tE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,wD(a)),18==a.e&&(d=po((dr(),er).hc.b.hb,$g),DE(a.$,a.$.E,d),wD(a)),CE(a.$))}vD(a);return!0} +function $q(a){var b,c,d;d=qD(a);c=l;if(a.Gb){var e,f,g;g=As([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)yE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(EE(g[1][0],3)+EE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+FE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+FE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new GE(a,a.gb,a.vb)),c=FE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function HE(a,b,c,d){var e;e=c;var f=d,g,j;(g=IE(b),j=0!=(b.f&2),g||j)?(a.Gb?zB((!a.x&&(a.x=FD(a,!0)),a.x),a,e,f):zB((!a.w&&(a.w=FD(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=JE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=VD+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",vD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",vD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=gr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)AE(a.$,a.$.E),a.$.E=0,wD(a);else{if(106==a.d)return!0;if(108==a.d)KE(a.$,a.$.E,0),wD(a);else if(157==a.d)KE(a.$,a.$.E,1),wD(a);else if(158==a.d)KE(a.$,a.$.E,-1),wD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Y(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):wD(a);else if(206<=a.d&&229>=a.d)a.P=2,LE(a.$),wD(a);else if(230==a.d)a.P=3,wD(a);else if(233<=a.d&&262>a.d)ME(a.$,!1),wD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;DE(a.$,a.$.E,po(a.Eb.f.hc.b.hb,$g));a.$.n=!0;wD(a)}else if(105==a.d)NE(a.$),wD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=po((dr(),er).hc.b.hb,$g),1>d.length&&(d=Sc),DE(a.$,a.$.E, +d)),wD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,LE(a.$),wD(a);else if(0<a.$.F)if(104==a.d)BE(a.$,a.$.F),a.$.F=0,wD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])cr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;AE(d,c);d.b[c]=0}a.$.F=0;wD(a)}else if(201==a.d)OE(a.$,a.$.F),wD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),wD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,wD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,wD(a);else if(206<=a.d&&229>=a.d)a.P=2,LE(a.$),wD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=po(a.Eb.f.hc.b.hb,$g);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;wD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new ED(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(PE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Y(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,LE(a.$)):300<a.d?(PE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=po((dr(),er).hc.b.hb,$g),1>d.length&&(d=Sc),DE(a.$,1,d))):230==a.d?QE(a,null,!0):233<=a.d&&262>a.d?(PE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,ME(a.$,!0)):jC();wD(a)}else e=!1;e&&(CE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,vD(a))}return e} +function RE(a,b,c,d){var e,f;if(a.A||!a.ib||IE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=SE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(JE(b)||IE(b))tD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(zD,m,-1,4,1);AD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;uD(a);a.nb=!0;vD(a);a.Tb=c;a.Ub=d;return!0} +function TE(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||IE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((YC(),fD)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;UE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(UE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= 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+a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)WE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];zE(a);a.E=c+d;Y(a,0);o=a.K[a.u];q=a.N[a.u];AE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];WE(a);a.I[a.v]=n;a.J[a.v]=c+d;zE(a);b&&(AE(a,n),BD(a))}c=4}kH(a,c);a.E=a.G;b&& +(a.E=0)} +function jH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function LE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])lH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Y(a,0),a.E=a.u,lH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){cr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[iH(a,a.E,a.H[a.E][d])],2<d||1!=b){cr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(zD,m,-1,2,1);jH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)PE(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)PE(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)PE(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)WE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[iH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[iH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(XD((a.K[b]+a.K[e])/2))),a.O[c]=N(M(XD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;WE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(XD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(XD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(WE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(XD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(XD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(WE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(XD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(XD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(AE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&kH(a,j);-1<n&&(a.E=n)} +function lH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)PE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function kH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=SE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function iH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function mH(a,b,c){var d,e,f,g;e=jh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Dt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Dt(c[d])&&!rt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)xt(c[d],e)&&(b[d]=g,c[d]=jh,++f);if(f==a.u)break}return g==a.u} +function BD(a){var b,c,d;b=y(zD,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{AD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;CD(a)}} +function AD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function KE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=nH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&cr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?cr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?cr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?cr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:cr(a.o,"Charge change not possible on the halogen !");break;case 18:cr(a.o, +"Use X button to change charge on the X atom !")}} +function mE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&AE(a,c);BD(a);cr(a.o,"Smaller part(s) removed !");return 1} +function SE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function XE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];CE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),CE(a));4==a.t[d]&&(a.t[d]=1)}} +function hH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function zE(a){var b;oH(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);CD(a);CE(a)} +function PE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),BG(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),BG(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),BG(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),BG(a.e,b,a.e.length),a.e=b,b=y(Ls,m,1,c,0),BG(a.d,b,a.d.length),a.d=b,b=y(Ls,m,1,c,0),BG(a.p,b,a.p.length),a.p=b,b=y(zD,m,-1,c,1),BG(a.K,b,a.K.length),a.K=b,b=y(zD,m,-1,c,1),BG(a.N,b,a.N.length),a.N=b,b=As([c,7]),BG(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),BG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function cE(a,b,c,d,e,f,g){var j;j=N(M(XD(a.K[c]-d/2)));g||(j-=e-d);a=N(M(XD(a.N[c]-~~(f/2))));return new rz(j-1-b,a-b,e+1+2*b,f+2*b)} +function WE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),BG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),BG(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),BG(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),BG(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),BG(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),BG(a.O,c,a.O.length),a.O=c,b=y(Ls,m,1,b,0),BG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function FE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(YC(),aa);j+="JME 2013-10-12 "+new PG+"\n \n";j+=EE(a.u,3)+EE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=bF(0.055999999999999994*(a.K[e]-c),10,4)+bF(0.055999999999999994*(g-a.N[e]),10,4)+bF(0,10,4);h=bE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+EE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=EE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:pH(a,e)&&(g=2),c=EE(a.I[e],3)+EE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=EE(a.J[e],3)+EE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=EE(a.J[e],3)+EE(a.I[e],3)),j+=c+EE(g,3)+EE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+EE(e,4)+EE(a.B[e],4)+aa);return j+"M END\n"} +function dF(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,qb,V,L,fa,Fc,dg,vb,Nd,Od,Pd,Va,Gc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);vb=y(I,s,-1,a.u+1,1);v=y(qH,m,-1,a.u+1,2);D=y(qH,m,-1,a.v+1,2);fa=0;if(0==a.u)return l;mE(a,!0);dg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){dg=!1;break}if(a.o.t&&dg){rH(a);XE(a);sH(a,D);tH(a,v,D);var Fb,ud,hf,Zb,ze,vd,wd,fb,nI,Ud,w,xa,Km,Lm,Vs,of,Oa,Mm,Nm,Jc,Om;Fb=y(I,s,-1,a.u+1,1);ud=y(I,s,-1,a.u+1,1);fb=y(uH,m,-1,a.u+1,3);var Ws=a.u,Pm, 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if(0<ze){for(w=1;w<=a.u;++w)fb[w]=kh;w=1;a:for(;w<=a.u- +1;++w)for(xa=w+1;xa<=a.u;++xa)if(Fb[w]==Fb[xa]){fb[w]=lh;break a}}else{for(w=1;w<=a.u;++w){fb[w]=kh;for(xa=1;xa<=a.A[w];++xa)hf=a.H[w][xa],fb[w]=Et(fb[w],At(a.c[hf]*a.i[iH(a,w,hf)]))}ze=1}mH(a,Fb,fb);for(w=1;w<=a.u;++w)fb[w]=At(ud[w]*a.u+Fb[w])}for(w=1;w<=a.u;++w)ud[w]=Fb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(ud[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; 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+a.u;Zb=0;for(xa=w;xa<=a.v;++xa)a.I[xa]<Km?(Km=a.I[xa],Lm=a.J[xa],Zb=xa):a.I[xa]==Km&&a.J[xa]<Lm&&(Lm=a.J[xa],Zb=xa);Ud=a.I[w];a.I[w]=a.I[Zb];a.I[Zb]=Ud;Ud=a.J[w];a.J[w]=a.J[Zb];a.J[Zb]=Ud;Ud=a.t[w];a.t[w]=a.t[Zb];a.t[Zb]=Ud;Ud=a.C[w];a.C[w]=a.C[Zb];a.C[Zb]=Ud;nI=a.f[w];a.f[w]=a.f[Zb];a.f[Zb]=nI}zE(a);CE(a);sH(a,D);tH(a,v,D)}else{sH(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Gc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=vb[c]){Fc=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Fc=!1;break}Fc&&(++fa,r[fa]=c,q[fa]=g)}}else o[++L]=g;if(0==L){if(Gc==a.u)break;c=n[V--]}else if(1==L)vb[o[1]]=c,c=o[1],a.b[c]=++Gc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=iH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=iH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);vb[e]=c;c=e;a.b[e]=++Gc}}vb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(qH,m,-1,a.u+1,2);Nd=y(qH,m,-1,a.u+1,2);f=Gc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(vb[c]=f);b[++Gc]=c;for(a.b[c]=0;;){L=e=0;qb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<qb&&(e=g,qb=a.b[g]))}if(0==e){if(0==V)break a;Nd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Od=y(I,s,-1,a.v+1,1);Pd=y(I,s,-1,a.u+1,1);if(a.o.Pb){var pI=vb,rM=fa,Ys,qI,uh,Ie,Zs,$s,Na,Ej,at;uh=y(I,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)uh[b[Na]]=Na;Zs=y(qH,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)Ys=b[Na],qI=pI[Ys],Ie=iH(a,Ys,qI),0!=Ie&&(vH(a,Ie,uh,Od,D),Zs[Ie]=!0);for(Na=1;Na<=a.v;++Na)Zs[Na]||vH(a,Na,uh,Od,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){$s=at=0;for(Ej=1;Ej<=a.A[Na];++Ej){Ie=iH(a,Na,a.H[Na][Ej]);if(5==a.i[Ie])continue a;1==a.t[Ie]&&0!=wH(a,Ie,Na)&&++at;2==a.t[Ie]&&($s=a.H[Na][Ej])}if(0!=at)if(0<$s){var ja=a,sI=Na,qf=uh,Yc=Pd,lc=void 0,Fj=void 0,Kc=void 0,Je=void 0,Lc=void 0,Qm=void 0,Rm=void 0,Sm=void 0,Vd=void 0,Zc=void 0,$c=void 0, +bt=void 0,Gj=void 0,Wd=void 0,Hj=void 0,Ke=void 0,Ij=void 0,ct=void 0,Jj=void 0,Le=void 0,tI=void 0,rf=void 0,uI=void 0,dt=void 0,Kj=void 0,sf=void 0,$c=1,Fj=sI,lc=y(I,s,-1,ja.u+1,1);for(lc[1]=sI;;){bt=!1;for(Zc=1;Zc<=ja.A[Fj];++Zc)if(Kc=ja.H[Fj][Zc],!(Kc==lc[1]||Kc==lc[$c-1]))if(Je=iH(ja,Fj,Kc),2==ja.t[Je]&&5!=ja.i[Je]){Fj=lc[++$c]=Kc;bt=!0;break}if(!bt)break}if(!(0==$c%2||2>ja.A[lc[$c]]||3<ja.A[lc[$c]])){sf=lc[1];Lc=lc[~~(($c+1)/2)];Vd=lc[$c];rf=Le=Ke=Wd=0;dt=ct=!1;for(Zc=1;Zc<=ja.A[sf];++Zc)Kc= +ja.H[sf][Zc],Je=iH(ja,sf,Kc),1!=ja.t[Je]||5==ja.i[Je]||(0==Wd?Wd=Kc:Ke=Kc);0<qf[Ke]&&qf[Wd]>qf[Ke]&&(Qm=Wd,Wd=Ke,Ke=Qm);Gj=Wd;0==Wd&&(Gj=Ke,ct=!0);for(Zc=1;Zc<=ja.A[Vd];++Zc)Kc=ja.H[Vd][Zc],Je=iH(ja,Vd,Kc),1!=ja.t[Je]||5==ja.i[Je]||(0==Le?Le=Kc:rf=Kc);0<qf[rf]&&qf[Le]>qf[rf]&&(Qm=Le,Le=rf,rf=Qm);Jj=Le;0==Le&&(Jj=rf,dt=!0);Hj=wH(ja,iH(ja,sf,Wd),sf);Ij=wH(ja,iH(ja,sf,Ke),sf);tI=wH(ja,iH(ja,Vd,Le),Vd);uI=wH(ja,iH(ja,Vd,rf),Vd);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=tI||0!=uI?cr(ja.o,"Bad stereoinfo on allene !"): +(Rm=ja.K[lc[$c-1]]-ja.K[Vd],Sm=ja.N[lc[$c-1]]-ja.N[Vd],Kj=Math.sqrt(Rm*Rm+Sm*Sm),0.001>Kj&&(Kj=0.001),0<(ja.N[Jj]-ja.N[lc[$c-1]])*(Rm/Kj)-(ja.K[Jj]-ja.K[lc[$c-1]])*(Sm/Kj)?Yc[Lc]=1:Yc[Lc]=-1,ct&&(Yc[Lc]*=-1),dt&&(Yc[Lc]*=-1),Gj==Wd&&0>Hj&&(Yc[Lc]*=-1),Gj==Ke&&0>Ij&&(Yc[Lc]*=-1),qf[Gj]>qf[Jj]&&(Yc[Lc]*=-1))}}else b:{var mc=a,nc=Na,sM=pI,tM=uh,uM=r,vM=q,wM=rM,Tm=Pd,Um=void 0,ad=void 0,et=void 0,vh=void 0,Aa=void 0,wh=void 0,yd=void 0,Lj=void 0,Xd=void 0,Pb=void 0,ha=void 0,Hb=void 0,Me=void 0,Vm=void 0, +bd=void 0,oa=void 0,Wm=void 0,Hb=y(I,s,-1,4,1),Vm=y(I,s,-1,4,1),xh=mc,Yd=nc,vI=tM,ft=sM,wI=uM,xI=vM,xM=wM,Ib=Hb,Mj=void 0,cd=void 0,Xm=void 0,Ym=void 0,gt=void 0,Nj=void 0,Nj=-1;0<ft[Yd]&&(Ib[++Nj]=ft[Yd]);for(cd=1;cd<=xM;++cd)wI[cd]==Yd&&(Ib[++Nj]=xI[cd]),xI[cd]==Yd&&(Ib[++Nj]=wI[cd]);for(cd=Nj+1;cd<xh.A[Yd];++cd){gt=xh.u+1;Xm=1;c:for(;Xm<=xh.A[Yd];++Xm){Mj=xh.H[Yd][Xm];for(Ym=0;Ym<cd;++Ym)if(Mj==Ib[Ym])continue c;vI[Mj]<gt&&(gt=vI[Mj],Ib[cd]=Mj)}}0==ft[Yd]&&0<xh.y[Yd]?(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]= +Ib[0],Ib[0]=-1):0<xh.y[Yd]&&(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]=-1);for(Aa=Lj=wh=vh=Wm=yd=Pb=0;4>Aa;++Aa)0>=Hb[Aa]||(Um=iH(mc,nc,Hb[Aa]),Vm[Aa]=wH(mc,Um,nc),0<Vm[Aa]?(++Pb,Wm=Hb[Aa],wh=Hb[Aa]):0>Vm[Aa]?(++yd,vh=Hb[Aa],wh=Hb[Aa]):Lj=Hb[Aa]);Xd=Pb+yd;oa=y(I,s,-1,4,1);bd=0;if(3==mc.A[nc]){if(1==Pb&&1==yd||3==Xd&&0<Pb&&0<yd){cr(mc.o,"Error in C3H stereospecification !");break b}Me=Hb[0];1==Xd?Me=wh:2==Xd&&(Me=Lj);ha=gH(mc,nc,Me,Hb);oa[0]=wh;oa[1]=-1;oa[2]=ha[2];oa[3]=ha[1];0<Pb?bd=1:bd=-1}else if(4==mc.A[nc])if(1== +Xd)ha=gH(mc,nc,wh,Hb),oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],0<Pb?bd=1:bd=-1;else{Me=Hb[0];1<Lj&&(Me=Lj);1==Pb?Me=Wm:1==yd&&(Me=vh);ha=gH(mc,nc,Me,Hb);ad=y(I,s,-1,4,1);for(Aa=0;4>Aa;++Aa)Um=iH(mc,nc,ha[Aa]),ad[Aa]=wH(mc,Um,nc);if(4==Xd){if(0==Pb||0==yd){cr(mc.o,"Error in C4 stereospecification !");break b}if(1==Pb||1==yd)oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],bd=ad[0];else{for(Aa=0;4>Aa;++Aa)-1==ad[Aa]&&(ad[Aa]=0);Xd=2}}else if(3==Xd)if(3==Pb||3==yd)oa[0]=ha[0],oa[1]=ha[3],oa[2]= +ha[2],oa[3]=ha[1],0<Pb?bd=-1:bd=1;else{1==Pb?Pb=et=1:yd=et=-1;for(Aa=0;4>Aa;++Aa)ad[Aa]==et&&(ad[Aa]=0);Xd=2}if(2==Xd)if(1==Pb&&1==yd)ha[1]==vh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==vh&&(ha[2]=ha[3]),oa[0]=Wm,oa[1]=vh,oa[2]=ha[2],oa[3]=ha[1],bd=1;else{if(ad[0]==ad[1]||ad[1]==ad[2]){cr(mc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ad[0]?(oa[0]=ha[0],oa[1]=ha[2],oa[2]=ha[1],oa[3]=ha[3]):(oa[0]=ha[1],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[0]);1<Pb?bd=1:bd=-1}}var W=oa,Oj=Hb,nb=void 0;Oj[0]==W[1]?(nb= +W[0],W[0]=W[1],W[1]=nb,nb=W[2],W[2]=W[3],W[3]=nb):Oj[0]==W[2]?(nb=W[2],W[2]=W[0],W[0]=nb,nb=W[1],W[1]=W[3],W[3]=nb):Oj[0]==W[3]&&(nb=W[3],W[3]=W[0],W[0]=nb,nb=W[1],W[1]=W[2],W[2]=nb);Oj[1]==W[2]?(nb=W[1],W[1]=W[2],W[2]=nb,nb=W[2],W[2]=W[3],W[3]=nb):Oj[1]==W[3]&&(nb=W[1],W[1]=W[3],W[3]=nb,nb=W[2],W[2]=W[3],W[3]=nb);oa[2]==Hb[2]?Tm[nc]=1:oa[2]==Hb[3]?Tm[nc]=-1:cr(mc.o,"Error in stereoprocessing ! - t30");Tm[nc]*=bd}}}Va=new AG;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Va.b.b+=ua);0<vb[u]&&xH(a,c,vb[c],Va,Od);var yh=v[c],Jb=void 0,Pj=void 0,zh=void 0,T=void 0,T=Sc,Jb=!1;0!=a.B[c]&&(Jb=!0);0!=Pd[c]&&(Jb=!0);zh=-1;for(Pj=1;Pj<=a.z;++Pj)if(a.r[Pj][0]==c){zh=a.r[Pj][1];break}-1<zh&&(Jb=!0);a.o.Ob&&0<a.e[c]&&(Jb=!0,zh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:yh?T="c":T=Eb;break;case 4:yh?(T=Ef,0<a.y[c]&&(Jb=!0)):T=ic;break;case 5:yh?T="o":T=sc;break;case 7:yh?(T="p",0<a.y[c]&&(Jb=!0)):T=uc;break;case 8:yh?T=rg:T=Hc;break;case 13:yh?T=ug:T=Mc;Jb=!0;break;case 6:T= +Nc;Jb=!0;break;case 9:T=Tb;break;case 10:T=Mb;break;case 11:T=Db;break;case 12:T=ac;break;case 1:T=Xb;Jb=!0;break;case 19:T=vc;Jb=!0;break;case 20:T=wc;Jb=!0;break;case 21:T=xc;Jb=!0;break;case 22:T=yc;Jb=!0;break;case 18:Jb=!0,T=a.p[c],(G(T,wa)||G(T,ed)||G(T,xb))&&(Jb=!1)}Jb&&(T=Tc+T,1==Pd[c]?T+=wb:-1==Pd[c]&&(T+="@@"),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=ya:T+=Ca,1<Xj(a.B[c])&&(T+=Xj(a.B[c]))),-1<zh&&(T+=mb+zh),T+=Wc);yn(Va.b,T);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&xH(a,r[E],q[E],Va,Od),9<E&&(Va.b.b+="%"),xn(Va,l+(new S(E)).b);Nd[c]&&(Va.b.b+=va)}return Va.b.b}function cF(a){a=new mD(a);zE(a);return a} +function AE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)DD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function BE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&AE(a,c);0==a.A[d]&&AE(a,d)} +function rH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=iH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&AE(a,c)}}}function oH(a){var b;b=a.c.length;a.H=As([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function tH(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(qH,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[iH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(xb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(qH,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(qH,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:pH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(qH,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function CD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(XD((a.K[b]+a.K[c])/2))),a.O[d]=N(M(XD((a.N[b]+a.N[c])/2)))}function sH(a,b){var c;for(c=1;c<=a.v;++c)dE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function bE(a,b){var c;c=(YC(),dD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function pH(a,b){return 2==a.t[b]?!0:!1}function dE(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function NE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=As([b+5,2]),BG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function xE(a){var b;a.z=0;a.s=0;dF(a);for(b=1;b<=a.u;++b)a.E=b,NE(a);a.E=0} +function yE(a){var b,c;b=y(zD,m,-1,4,1);AD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function tD(a,b){var c,d,e,f,g,j,h,n;c=y(zD,m,-1,4,1);AD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;AD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function $E(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function DE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&uG(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Wj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){j=mv(c,d+1);try{a.o.z=xC(j,10)}catch(h){if(h=Qi(h),A(h,79))a.o.z=0;else throw h;}a.E=b;NE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ic)?4:G(d,sc)?5:G(d,uc)?7:G(d,Hc)?8:G(d,Tb)?9:G(d,Mb)?10:G(d,Db)?11:G(d,ac)?12:G(d,Xb)?1:G(d,Mc)?13:G(d,Nc)?6:G(d,vc)?19:G(d,wc)?20:G(d,xc)?21:G(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=tG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=tG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=tG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=tG(c,g++);for(;45==e;)--d,e=tG(c,g++)}a.B[b]=d}}} +function lE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new TC(b);try{for(;b.k=MC(b,b.b),b.k<b.j;)d=jE(xC(PC(b),10)).b,c=e=jE(xC(PC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Qi(f),A(f,79))vn(f);else throw f;}}function xH(a,b,c,d,e){b=iH(a,b,c);5!=a.i[b]&&pH(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),yn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Vc)} +function OE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,cr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:cr(a.o,"Stereomarking allowed only on single and double bonds!")} +function vH(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=iH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=iH(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=iH(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=iH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))cr(a.o,"Not unique E/Z geometry !");else{j=iH(a,b,e);f=iH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=iH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function nH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=iH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(pH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function wH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function CE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=nH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function ED(a){fH(this);this.o=a;this.z=this.v=this.u=0} +function 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RC(f);PC(g);PC(g);j=jE(xC(PC(g),10)).b; +for(e=1;e<=j;++e)c=jE(xC(PC(g),10)).b,this.B[c]=jE(xC(PC(g),10)).b}if(0==f.indexOf("M APO")){g=new RC(f);PC(g);PC(g);j=jE(xC(PC(g),10)).b;for(e=1;e<=j;++e)c=jE(xC(PC(g),10)).b,f=jE(xC(PC(g),10)).b,this.E=c,Y(this,0),DE(this,this.u,vc+f),this.E=0}}rH(this);zE(this)}} +function gF(a,b){var c,d,e,f,g;ED.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));uG(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new RC(b);d=jE(xC(PC(f),10)).b;e=jE(xC(PC(f),10)).b;for(c=1;c<=d;++c)g=PC(f),PE(this),DE(this,this.u,g),this.K[c]=(new qG(nG(PC(f)))).b,this.N[c]=-(new qG(nG(PC(f)))).b;for(c=1;c<=e;++c)if(WE(this),this.I[c]=jE(xC(PC(f),10)).b,this.J[c]=jE(xC(PC(f),10)).b,this.t[c]=jE(xC(PC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;oH(this);$E(this);BD(this)}catch(j){j=Qi(j);if(A(j,79)){j.Ic();this.u=0;return}throw j;}rH(this);zE(this)}} +function nE(a,b,c){var d,e,f;ED.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(PE(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))WE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;zE(this);BD(this)} +function GE(a,b,c){var d,e,f,g,j;ED.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(I,s,-1,this.u+1,1);this.B=y(I,s,-1,this.u+1,1);this.y=y(I,s,-1,this.u+1,1);this.e=y(I,s,-1,this.u+1,1);this.d=y(Ls,m,1,this.u+1,0);this.K=y(zD,m,-1,this.u+1,1);this.N=y(zD,m,-1,this.u+1,1);this.p=y(Ls,m,1,this.u+1,0);this.I=y(I,s,-1,this.v+1,1);this.J=y(I,s,-1,this.v+1,1);this.t=y(I,s,-1,this.v+1,1);this.f=y(Ls,m,1,this.v+1,0);this.C=y(I,s,-1,this.v+1,1);this.r=As([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}zE(this);BD(this)} +function mD(a){var 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113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),X(b,Kz),MC(b,c,e,d,d),X(b,Dz),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= +o+f,Y(b,c,g,j,o),Y(b,j,o,n,g),g=e+d+f,o=g+f,Y(b,c,g,j,o),Y(b,j,o,n,g),h+=f,n=h+f,g=e+d,Y(b,n,e,h,a),Y(b,h,a,n,g),h=c+d+f,n=h+f,Y(b,h,e,n,a),Y(b,n,a,h,g));break;case 110:RC(b,h,g,a.Z,!0);break;case 111:RC(b,h,g,a.Z,!1);break;case 109:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));Y(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));Y(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:X(b,yz);mA(b,h+3,g+5,a.Z-7,a.Z-11);X(b,Ez);MC(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:X(b,eC); +a.qb&&lA(b,h+1,g+1,a.Z,a.Z,!1);X(b,Ez);SC(a,b,h,g,"NEW");break;case 106:X(b,Fz);Y(b,h+7,g+7,h+a.Z-7,g+a.Z-7);Y(b,h+8,g+7,h+a.Z-6,g+a.Z-7);Y(b,h+7,g+a.Z-7,h+a.Z-7,g+7);Y(b,h+8,g+a.Z-7,h+a.Z-6,g+7);X(b,Ez);Y(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));SC(a,b,h+6,g,pc);break;case 104:X(b,Fz);Y(b,h+7,g+7,h+a.Z-7,g+a.Z-7);Y(b,h+8,g+7,h+a.Z-6,g+a.Z-7);Y(b,h+7,g+a.Z-7,h+a.Z-7,g+7);Y(b,h+8,g+a.Z-7,h+a.Z-6,g+7);X(b,Ez);break;case 105:a.Ob?(X(b,Jz),Y(b,h+11,g+5,h+9,g+9),Y(b,h+9,g+9,h+4,g+9),Y(b,h+4,g+9,h+8,g+12),Y(b, +h+8,g+12,h+6,g+18),Y(b,h+6,g+18,h+11,g+15),Y(b,h+12,g+5,h+14,g+9),Y(b,h+14,g+9,h+19,g+9),Y(b,h+19,g+9,h+15,g+12),Y(b,h+15,g+12,h+17,g+18),Y(b,h+17,g+18,h+12,g+15),X(b,Ez)):SC(a,b,h,g,"123");break;case 114:X(b,Lz);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);mA(b,d,c,f,f);X(b,Ez);TC(a,b,h,g,yz,"i");break;case 201:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);Y(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:Y(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);Y(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));Y(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);Y(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:UC(a,b,h,g+2,3);break;case 207:UC(a,b,h,g,4);break; +case 208:UC(a,b,h,g,5);break;case 209:UC(a,b,h,g,1);break;case 210:UC(a,b,h,g,6);break;case 211:UC(a,b,h,g,7);break;case 212:UC(a,b,h,g,8);break;case 213:SC(a,b,h,g,"FG"),a.G=new BA(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=iC[d]&&TC(a,b,h,g,gC[d],iC[d])} +function VC(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,X(d,eC),mA(d,0,0,c,b),a.pb?(X(d,(xz(),Cz)),MC(d,-1,0,c,b-1)):(X(d,fC),Y(d,0,0,c-1-2,0),X(d,Nz(eC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),WC(d,a.Y),X(d,(xz(),Ez)),-1!=a.K.toLowerCase().indexOf(de)&&X(d,Fz),XC(d,a.K,10,15),YC(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function ZC(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;X(d,eC);mA(d,0,0,c,b);a.pb?(X(d,(xz(),Cz)),Y(d,0,b-1,c,b-1),e=$C*(a.Z+a.T)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Z-1,e,a.Z-1,b-a.Z)):(X(d,fC),Y(d,0,0,0,b-1),Y(d,0,$C*a.Z,b-1,$C*a.Z),X(d,Nz(eC)),Y(d,c-1,0,c-1,b-1-a.Z),Y(d,0,b-1,c-1,b-1));for(b=3;b<=$C+2;++b)LC(a,d,1,b);YC(a.Vb,a.R,0,2*a.Z+a.T)}} +function aD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;X(e,a.u);mA(e,0,0,c,b);d=a.eb?(IA(),LA):(IA(),NA);if((IA(),JA)==(IA(),JA))d==LA?e.b=l:e.b=pg;d=new Wy(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ha);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,R=void 0,sb=o=v=r=j=void 0,W=o=j=void 0,M=h=r=h=void 0,ca=D=R=void 0,J=h=q=r=r=E=u=M=j=W=W=v=M=J=q=W=M=u=ca=q=J=n=R=o=v=v=E=J=void 0, +D=R=1,n=2,ca=3;f.x&&(GC(f),DC(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ca*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(bD(13*f.o.C*j)));cD(f.o,j);f.o.B&&(X(g,(xz(),Ez)),MC(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(X(g,(cC(),jC)[f.e[j]]),h=g,r=L(f.K[j]-o/2),W=L(f.N[j]-o/2),M=u=o,NC(h,!0),OC(h,PC(h,r,W,u,M)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(X(g,(cC(),jC)[f.e[h]]),J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +R*R),1>D&&(D=1),R/=D,D=J/D,q=3*ca*R,J=3*ca*D,W=y(I,s,-1,4,1),r=y(I,s,-1,4,1),W[0]=L(f.K[h]+q),r[0]=L(f.N[h]-J),W[1]=L(f.K[o]+q),r[1]=L(f.N[o]-J),W[2]=L(f.K[o]-q),r[2]=L(f.N[o]+J),W[3]=L(f.K[h]-q),r[3]=L(f.N[h]+J),o=g,h=W,NC(o,!0),OC(o,dD(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){X(g,(xz(),Ez));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&X(g,(cC(),jC)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;M=f.K[h];u=f.N[h];W=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=W-M,R=r-u,D=Math.sqrt(J*J+R*R),1>D&&(D=1), +R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&X(g,Iz);q=n*R;J=n*D;Y(g,O(N(Math.round(M+q))),O(N(Math.round(u-J))),O(N(Math.round(W+q))),O(N(Math.round(r-J))));Y(g,O(N(Math.round(M-q))),O(N(Math.round(u+J))),O(N(Math.round(W-q))),O(N(Math.round(r+J))));X(g,Ez);break;case 3:o=O(N(Math.round(M)));h=O(N(Math.round(u)));W=O(N(Math.round(W)));r=O(N(Math.round(r)));Y(g,o,h,W,r);M=O(N(Math.round(ca*R)));u=O(N(Math.round(ca*D)));Y(g,o+M,h-u,W+M,r-u);Y(g,o-M,h+u,W-M,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +M-(M-W)/10*h,E=u-(u-r)/10*h,Y(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));WC(g,f.o.n);o=eD(f.o.o);J=f.f[j];h=tb;null!=J&&(h=J);J=QA(f.o.o,h);M=O(N(Math.round((M+W)/2-J/2)));q=O(N(Math.round((u+r)/2+~~(o/2)-1)));X(g,Iz);XC(g,h,M,q);X(g,Ez);break;default:if(1==f.C[j]||3==f.C[j])q=ca*R,J=ca*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=O(N(Math.round(W+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(M))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(W-q))),v[2]=O(N(Math.round(r+ +J))),o=g,h=E,r=v,NC(o,!0),OC(o,dD(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ca*R;J=ca*D;for(h=0;10>h;++h)v=M-(M-W)/10*h,E=u-(u-r)/10*h,o=h/10,Y(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else Y(g,O(N(Math.round(M))),O(N(Math.round(u))),O(N(Math.round(W))),O(N(Math.round(r))))}}D=y(EC,m,-1,f.u+1,1);R=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]=D[o]/R[o]+n/R[o];WC(g,f.o.n); +o=eD(f.o.o);J=y($r,m,1,f.u+1,0);W=y(I,s,-1,f.u+1,1);r=y(I,s,-1,f.u+1,1);n=y(fD,m,54,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(bD(2*f.o.C))));for(j=1;j<=f.u;++j)h=gD(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,W[j]=r[j]=QA(f.o.o,h),n[j]=hD(f,u,j,W[j],W[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,sb=l,f.o.Lb&&0<f.y[j]&&(sb+=Ub,1<f.y[j]&& 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+M+v,q);if(0<f.E||0<f.F)if(X(g,104==f.o.d?(xz(),Fz):(xz(),Lz)),0<f.E&&106!=f.o.d&&(v=n[f.E],MC(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(ca+1)*R,J=(ca+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=O(N(bD(f.K[h]+q))),E[1]=O(N(bD(f.K[o]+q))),v[0]=O(N(bD(f.N[h]-J))),v[1]=O(N(bD(f.N[o]-J))),E[3]=O(N(bD(f.K[h]-q))),E[2]=O(N(bD(f.K[o]-q))),v[3]=O(N(bD(f.N[h]+J))),v[2]=O(N(bD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(ca= +g,j=E,R=v,ca.o&&(NC(ca,!1),OC(ca,dD(ca,j,R,5,!0)))),106==f.o.d&&iD(f,f.I[f.F],f.J[f.F]))){ca=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ca;if(ca>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,(xz(),Fz));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],MC(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,(xz(),Cz)),Y(e,c-1,0,c-1,b-1)):(X(e,Nz(eC)),Y(e,c-1,0,c-1,b-1),X(e,eC),Y(e,c-2,0,c-2,b-1),X(e,fC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,(xz(),Iz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new $z(Vb,0,13),a.X=new PA(a.U),null!=a.cb&&(d=QA(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,X(e,(xz(),Ez)),WC(e,a.U),XC(e,a.cb,c,b)));YC(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function UC(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(NC(b,!1),OC(b,dD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function jD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,eC);mA(d,0,0,b,c);a.pb?(X(d,(xz(),Cz)),c=14*(a.Z+a.T),MC(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,Nz(eC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,fC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)LC(a,d,b,1),LC(a,d,b,2);a.d=c;YC(a.Vb,a.Rb,0,0)}} +function RC(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);QC(a,b,c+o-j,f,d-4-j-1,e,h)} +function kD(a,b,c){var d,e,f,g,j,h;lD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=mD(b);b=new XB(b,j,!0);e=l;for(d=1;5>=d;++d)e=nD(b,j);d=oD(CB(Qn(e.substr(0,3)),10)).b;g=oD(CB(Qn(e.substr(3,3)),10)).b;nD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=nD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new pD(a,f)}DC(a,1,d,1);DC(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new pD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",AC(a),!1;null!=a.j&&a.$&&qD(a.$,a.j,!0);null!=a.k&& +a.$&&qD(a.$,a.k,!1);j=rD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new sD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];DC(a,1,j,0)}c&&AC(a);return!0}function rq(a,b){a.lb=!0;a.K=b}function cD(a,b){100>b&&(!lC[b]&&(lC[b]=new $z(Vb,0,b)),!nC[b]&&Vr(nC,b,new PA(lC[b])),a.n=lC[b],a.o=nC[b])} +function vq(a,b){var c,d;if(0==b)return!1;zC(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:IC(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;tD(a,uD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Fu("Cannot redo. Index is out of range.");if(!d.b.d)throw new Fu(Yb); +d.b=d.b.d;tD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(rq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=vD(d),wD(a,d,!1,!0),null!=a.tb&&ZB(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(rq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=vD(d),wD(a,d,!1,!0),null!=a.tb&&ZB(a.tb,null));break;case 101:a.Mb&&xD(a.Mb);a.Mb=new yD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new zD(a):a.Eb.hc.d._?AD(a.Eb.hc.d):BD(a.Eb);break;case 114:a.c&& +xD(a.c);a.c=new yD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,CD(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=DD(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(EC,m,-1,4,1);FC(a.$,d);a.nb=!0;a.$=new rC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;ED(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,FD(a.$,a.$.E),a.$.E=0,BC(a)):0<a.$.F&&(a.nb=!0,GD(a.$,a.$.F),a.$.F=0,BC(a));HD(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new FA;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new yA(c),EA(j,g),g.d=c,Ry(g.e,a);Px(a,j);a.F=j}ID(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(xD(a.p),a.p=null);0==a.$.E&&(a.p=new yD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,BC(a)),18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),JD(a.$,a.$.E,d),BC(a)),HD(a.$))}AC(a);return!0} +function oq(a){var b,c,d;d=vC(a);c=l;if(a.Gb){var e,f,g;g=Pr([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)DD(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(KD(g[1][0],3)+KD(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+LD(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+LD(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new MD(a,a.gb,a.vb)),c=LD(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function ND(a,b,c,d){var e;e=c;var f=d,g,j;(g=OD(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=KC(a,!0)),a.x):(!a.w&&(a.w=KC(a,!1)),a.w),ID(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=PD(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=$C+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",AC(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",AC(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=vq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)FD(a.$,a.$.E),a.$.E=0,BC(a);else{if(106==a.d)return!0;if(108==a.d)QD(a.$,a.$.E,0),BC(a);else if(157==a.d)QD(a.$,a.$.E,1),BC(a);else if(158==a.d)QD(a.$,a.$.E,-1),BC(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):BC(a);else if(206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(230==a.d)a.P=3,BC(a);else if(233<=a.d&&262>a.d)SD(a.$,!1),BC(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;JD(a.$,a.$.E,Un(a.Eb.f.hc.b.hb,Rg));a.$.n=!0;BC(a)}else if(105==a.d)TD(a.$),BC(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),1>d.length&&(d=Oc),JD(a.$,a.$.E, +d)),BC(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(0<a.$.F)if(104==a.d)GD(a.$,a.$.F),a.$.F=0,BC(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])rq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;FD(d,c);d.b[c]=0}a.$.F=0;BC(a)}else if(201==a.d)UD(a.$,a.$.F),BC(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),BC(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,BC(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,BC(a);else if(206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Un(a.Eb.f.hc.b.hb,Rg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;BC(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new JC(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(VD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,RD(a.$)):300<a.d?(VD(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),1>d.length&&(d=Oc),JD(a.$,1,d))):230==a.d?WD(a,null,!0):233<=a.d&&262>a.d?(VD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,SD(a.$,!0)):oB();BC(a)}else e=!1;e&&(HD(a.$),a.mb=!1,a.ob=!1,a.nb=!0,AC(a))}return e} +function XD(a,b,c,d){var e,f;if(a.A||!a.ib||OD(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=YD(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function RD(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])sG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,sG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){rq(a.o,"ERROR - cannot add aromatic spiro ring 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+b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)VD(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)VD(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)bE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[pG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[pG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(bD((a.K[b]+a.K[e])/2))),a.O[c]=O(N(bD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;bE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(bE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(bE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(FD(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&rG(a,j);-1<n&&(a.E=n)} +function sG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)VD(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function rG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=YD(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function pG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function tG(a,b,c){var d,e,f,g;e=ah;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ss(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ss(c[d])&&!ts(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Ms(c[d],e)&&(b[d]=g,c[d]=ah,++f);if(f==a.u)break}return g==a.u} +function GC(a){var b,c,d;b=y(EC,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{FC(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;HC(a)}} +function FC(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function QD(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=uG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&rq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?rq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?rq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?rq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:rq(a.o,"Charge change not possible on the halogen !");break;case 18:rq(a.o, +"Use X button to change charge on the X atom !")}} +function rD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&FD(a,c);GC(a);rq(a.o,"Smaller part(s) removed !");return 1} +function YD(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function cE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];HD(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),HD(a));4==a.t[d]&&(a.t[d]=1)}} +function oG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function ED(a){var b;vG(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);HC(a);HD(a)} +function VD(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),IF(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),IF(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),IF(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),IF(a.e,b,a.e.length),a.e=b,b=y($r,m,1,c,0),IF(a.d,b,a.d.length),a.d=b,b=y($r,m,1,c,0),IF(a.p,b,a.p.length),a.p=b,b=y(EC,m,-1,c,1),IF(a.K,b,a.K.length),a.K=b,b=y(EC,m,-1,c,1),IF(a.N,b,a.N.length),a.N=b,b=Pr([c,7]),IF(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),IF(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function hD(a,b,c,d,e,f,g){var j;j=O(N(bD(a.K[c]-d/2)));g||(j-=e-d);a=O(N(bD(a.N[c]-~~(f/2))));return new yy(j-1-b,a-b,e+1+2*b,f+2*b)} +function bE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),IF(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),IF(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),IF(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),IF(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),IF(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),IF(a.O,c,a.O.length),a.O=c,b=y($r,m,1,b,0),IF(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function LD(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(cC(),aa);j+="JME 2013-10-12 "+new WF+"\n \n";j+=KD(a.u,3)+KD(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=hE(0.055999999999999994*(a.K[e]-c),10,4)+hE(0.055999999999999994*(g-a.N[e]),10,4)+hE(0,10,4);h=gD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+KD(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=KD(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:wG(a,e)&&(g=2),c=KD(a.I[e],3)+KD(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=KD(a.J[e],3)+KD(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=KD(a.J[e],3)+KD(a.I[e],3)),j+=c+KD(g,3)+KD(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+KD(e,4)+KD(a.B[e],4)+aa);return j+"M END\n"} +function jE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,R,sb,W,M,ca,Ac,Wf,yb,Jd,Kd,Ld,Va,Bc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);yb=y(I,s,-1,a.u+1,1);v=y(xG,m,-1,a.u+1,2);D=y(xG,m,-1,a.v+1,2);ca=0;if(0==a.u)return l;rD(a,!0);Wf=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){Wf=!1;break}if(a.o.t&&Wf){yG(a);cE(a);zG(a,D);AG(a,v,D);var Eb,nd,bf,Zb,se,od,pd,fb,xH,Qd,w,xa,om,pm,vs,hf,Na,qm,rm,Ec,sm;Eb=y(I,s,-1,a.u+1,1);nd=y(I,s,-1,a.u+1,1);fb=y(BG,m,-1,a.u+1,3);var ws=a.u,tm, +jh,xs,hg,qj,Ae,jf;qj=y(BG,m,-1,ws+2,3);Ae=y(I,s,-1,100,1);jf=5;hg=0;Ae[0]=3;qj[1]=ch;qj[2]=dh;xs=2;if(!(3>ws))for(;jf<Ae[hg]*Ae[hg];){jh=0;for(tm=!0;tm&&jh<=hg&&jf>=Ae[jh]*Ae[jh];)0==jf%Ae[jh]?tm=!1:++jh;if(tm){qj[++xs]=Ps(jf);if(xs>=ws)break;hg<Ae.length-1&&(++hg,Ae[hg]=jf)}jf+=2}for(w=1;w<=a.u;++w){for(xa=rm=1;xa<=a.v;++xa)(a.I[xa]==w||a.J[xa]==w)&&(rm*=a.i[xa]);qm=a.c[w];18==qm&&(sm=a.p[w],od=sm.charCodeAt(0)-65+1,pd=0,1<sm.length&&(pd=sm.charCodeAt(1)-97),0>od&&(od=0),0>pd&&(pd=0),qm=28*od+pd); +hf=0;-2>a.B[w]?hf=1:-2==a.B[w]?hf=2:-1==a.B[w]?hf=3:1==a.B[w]?hf=4:2==a.B[w]?hf=5:2<a.B[w]&&(hf=6);Ec=1;fb[w]=Ps(rm);Ec*=126;fb[w]=Ks(fb[w],Ps(a.y[w]*Ec));Ec*=7;fb[w]=Ks(fb[w],Ps(hf*Ec));Ec*=7;fb[w]=Ks(fb[w],Ps(qm*Ec));Ec*=783;fb[w]=Ks(fb[w],Ps(a.A[w]*Ec))}for(se=0;!tG(a,Eb,fb);){vs=!1;for(w=1;w<=a.u;++w)Eb[w]!=nd[w]&&(nd[w]=Eb[w],vs=!0);if(vs){for(w=1;w<=a.u;++w){fb[w]=bh;for(xa=1;xa<=a.A[w];++xa)fb[w]=Ts(fb[w],qj[Eb[a.H[w][xa]]])}se=0}else if(0<se){for(w=1;w<=a.u;++w)fb[w]=bh;w=1;a:for(;w<=a.u- +1;++w)for(xa=w+1;xa<=a.u;++xa)if(Eb[w]==Eb[xa]){fb[w]=ch;break a}}else{for(w=1;w<=a.u;++w){fb[w]=bh;for(xa=1;xa<=a.A[w];++xa)bf=a.H[w][xa],fb[w]=Ts(fb[w],Ps(a.c[bf]*a.i[pG(a,w,bf)]))}se=1}tG(a,Eb,fb);for(w=1;w<=a.u;++w)fb[w]=Ps(nd[w]*a.u+Eb[w])}for(w=1;w<=a.u;++w)nd[w]=Eb[w];for(Na=1;Na<=a.u;++Na)for(w=1;w<=a.u;++w)if(nd[w]==Na){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Na];a.B[w]=a.B[Na];a.K[w]=a.K[Na];a.N[w]=a.N[Na];a.A[w]=a.A[Na];a.c[Na]=a.c[0];a.B[Na]=a.B[0]; +a.K[Na]=a.K[0];a.N[Na]=a.N[0];a.A[Na]=a.A[0];nd[w]=nd[Na];nd[Na]=Na;a.p[0]=a.p[w];a.p[w]=a.p[Na];a.p[Na]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Na];a.d[Na]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Na];a.y[Na]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Eb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Eb[a.I[w]],a.J[w]=Eb[a.J[w]],a.I[w]>a.J[w]&&(Qd=a.I[w],a.I[w]=a.J[w],a.J[w]=Qd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){pm=om= +a.u;Zb=0;for(xa=w;xa<=a.v;++xa)a.I[xa]<om?(om=a.I[xa],pm=a.J[xa],Zb=xa):a.I[xa]==om&&a.J[xa]<pm&&(pm=a.J[xa],Zb=xa);Qd=a.I[w];a.I[w]=a.I[Zb];a.I[Zb]=Qd;Qd=a.J[w];a.J[w]=a.J[Zb];a.J[Zb]=Qd;Qd=a.t[w];a.t[w]=a.t[Zb];a.t[Zb]=Qd;Qd=a.C[w];a.C[w]=a.C[Zb];a.C[Zb]=Qd;xH=a.f[w];a.f[w]=a.f[Zb];a.f[Zb]=xH}ED(a);HD(a);zG(a,D);AG(a,v,D)}else{zG(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Bc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=yb[c]){Ac=!0;for(J=1;J<=ca;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ac=!1;break}Ac&&(++ca,r[ca]=c,q[ca]=g)}}else o[++M]=g;if(0==M){if(Bc==a.u)break;c=n[W--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Bc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=pG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=pG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Bc}}yb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);R=y(xG,m,-1,a.u+1,2);Jd=y(xG,m,-1,a.u+1,2);f=Bc=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(yb[c]=f);b[++Bc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ca;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Jd[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Kd=y(I,s,-1,a.v+1,1);Ld=y(I,s,-1,a.u+1,1);if(a.o.Pb){var zH=yb,xL=ca,ys,AH,kh,Be,zs,As,La,rj,Bs;kh=y(I,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)kh[b[La]]=La;zs=y(xG,m,-1, +a.v+1,2);for(La=1;La<=a.u;++La)ys=b[La],AH=zH[ys],Be=pG(a,ys,AH),0!=Be&&(CG(a,Be,kh,Kd,D),zs[Be]=!0);for(La=1;La<=a.v;++La)zs[La]||CG(a,La,kh,Kd,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){As=Bs=0;for(rj=1;rj<=a.A[La];++rj){Be=pG(a,La,a.H[La][rj]);if(5==a.i[Be])continue a;1==a.t[Be]&&0!=DG(a,Be,La)&&++Bs;2==a.t[Be]&&(As=a.H[La][rj])}if(0!=Bs)if(0<As){var ia=a,CH=La,kf=kh,Sc=Ld,kc=void 0,sj=void 0,Fc=void 0,Ce=void 0,Gc=void 0,um=void 0,vm=void 0,wm=void 0,Rd=void 0,Tc=void 0,Uc=void 0, +Cs=void 0,tj=void 0,Sd=void 0,uj=void 0,De=void 0,vj=void 0,Ds=void 0,wj=void 0,Ee=void 0,DH=void 0,lf=void 0,EH=void 0,Es=void 0,xj=void 0,mf=void 0,Uc=1,sj=CH,kc=y(I,s,-1,ia.u+1,1);for(kc[1]=CH;;){Cs=!1;for(Tc=1;Tc<=ia.A[sj];++Tc)if(Fc=ia.H[sj][Tc],!(Fc==kc[1]||Fc==kc[Uc-1]))if(Ce=pG(ia,sj,Fc),2==ia.t[Ce]&&5!=ia.i[Ce]){sj=kc[++Uc]=Fc;Cs=!0;break}if(!Cs)break}if(!(0==Uc%2||2>ia.A[kc[Uc]]||3<ia.A[kc[Uc]])){mf=kc[1];Gc=kc[~~((Uc+1)/2)];Rd=kc[Uc];lf=Ee=De=Sd=0;Es=Ds=!1;for(Tc=1;Tc<=ia.A[mf];++Tc)Fc= +ia.H[mf][Tc],Ce=pG(ia,mf,Fc),1!=ia.t[Ce]||5==ia.i[Ce]||(0==Sd?Sd=Fc:De=Fc);0<kf[De]&&kf[Sd]>kf[De]&&(um=Sd,Sd=De,De=um);tj=Sd;0==Sd&&(tj=De,Ds=!0);for(Tc=1;Tc<=ia.A[Rd];++Tc)Fc=ia.H[Rd][Tc],Ce=pG(ia,Rd,Fc),1!=ia.t[Ce]||5==ia.i[Ce]||(0==Ee?Ee=Fc:lf=Fc);0<kf[lf]&&kf[Ee]>kf[lf]&&(um=Ee,Ee=lf,lf=um);wj=Ee;0==Ee&&(wj=lf,Es=!0);uj=DG(ia,pG(ia,mf,Sd),mf);vj=DG(ia,pG(ia,mf,De),mf);DH=DG(ia,pG(ia,Rd,Ee),Rd);EH=DG(ia,pG(ia,Rd,lf),Rd);1<(0>uj+vj?-(uj+vj):uj+vj)||0!=DH||0!=EH?rq(ia.o,"Bad stereoinfo on allene !"): +(vm=ia.K[kc[Uc-1]]-ia.K[Rd],wm=ia.N[kc[Uc-1]]-ia.N[Rd],xj=Math.sqrt(vm*vm+wm*wm),0.001>xj&&(xj=0.001),0<(ia.N[wj]-ia.N[kc[Uc-1]])*(vm/xj)-(ia.K[wj]-ia.K[kc[Uc-1]])*(wm/xj)?Sc[Gc]=1:Sc[Gc]=-1,Ds&&(Sc[Gc]*=-1),Es&&(Sc[Gc]*=-1),tj==Sd&&0>uj&&(Sc[Gc]*=-1),tj==De&&0>vj&&(Sc[Gc]*=-1),kf[tj]>kf[wj]&&(Sc[Gc]*=-1))}}else b:{var ub=a,Ya=La,Fs=zH,FH=kh,GH=r,HH=q,yL=xL,xm=Ld,ym=void 0,Vc=void 0,Gs=void 0,lh=void 0,Aa=void 0,mh=void 0,rd=void 0,yj=void 0,Td=void 0,Nb=void 0,ga=void 0,fa=void 0,Fe=void 0,zm=void 0, +Wc=void 0,K=void 0,Am=void 0,fa=y(I,s,-1,4,1),zm=y(I,s,-1,4,1),zj=void 0,Xc=void 0,Bm=void 0,Cm=void 0,Hs=void 0,Aj=void 0,Aj=-1;0<Fs[Ya]&&(fa[++Aj]=Fs[Ya]);for(Xc=1;Xc<=yL;++Xc)GH[Xc]==Ya&&(fa[++Aj]=HH[Xc]),HH[Xc]==Ya&&(fa[++Aj]=GH[Xc]);for(Xc=Aj+1;Xc<ub.A[Ya];++Xc){Hs=ub.u+1;Bm=1;c:for(;Bm<=ub.A[Ya];++Bm){zj=ub.H[Ya][Bm];for(Cm=0;Cm<Xc;++Cm)if(zj==fa[Cm])continue c;FH[zj]<Hs&&(Hs=FH[zj],fa[Xc]=zj)}}0==Fs[Ya]&&0<ub.y[Ya]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[Ya]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Aa=yj=mh=lh=Am=rd=Nb=0;4>Aa;++Aa)0>=fa[Aa]||(ym=pG(ub,Ya,fa[Aa]),zm[Aa]=DG(ub,ym,Ya),0<zm[Aa]?(++Nb,Am=fa[Aa],mh=fa[Aa]):0>zm[Aa]?(++rd,lh=fa[Aa],mh=fa[Aa]):yj=fa[Aa]);Td=Nb+rd;K=y(I,s,-1,4,1);Wc=0;if(3==ub.A[Ya]){if(1==Nb&&1==rd||3==Td&&0<Nb&&0<rd){rq(ub.o,"Error in C3H stereospecification !");break b}Fe=fa[0];1==Td?Fe=mh:2==Td&&(Fe=yj);ga=nG(ub,Ya,Fe,fa);K[0]=mh;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Nb?Wc=1:Wc=-1}else if(4==ub.A[Ya])if(1==Td)ga=nG(ub,Ya,mh,fa),K[0]=ga[0],K[1]=ga[3], +K[2]=ga[2],K[3]=ga[1],0<Nb?Wc=1:Wc=-1;else{Fe=fa[0];1<yj&&(Fe=yj);1==Nb?Fe=Am:1==rd&&(Fe=lh);ga=nG(ub,Ya,Fe,fa);Vc=y(I,s,-1,4,1);for(Aa=0;4>Aa;++Aa)ym=pG(ub,Ya,ga[Aa]),Vc[Aa]=DG(ub,ym,Ya);if(4==Td){if(0==Nb||0==rd){rq(ub.o,"Error in C4 stereospecification !");break b}if(1==Nb||1==rd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],Wc=Vc[0];else{for(Aa=0;4>Aa;++Aa)-1==Vc[Aa]&&(Vc[Aa]=0);Td=2}}else if(3==Td)if(3==Nb||3==rd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Gs=1:rd= +Gs=-1;for(Aa=0;4>Aa;++Aa)Vc[Aa]==Gs&&(Vc[Aa]=0);Td=2}if(2==Td)if(1==Nb&&1==rd)ga[1]==lh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==lh&&(ga[2]=ga[3]),K[0]=Am,K[1]=lh,K[2]=ga[2],K[3]=ga[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){rq(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Nb?Wc=1:Wc=-1}}var ob=void 0;fa[0]==K[1]?(ob=K[0],K[0]=K[1],K[1]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[0]==K[2]?(ob=K[2],K[2]=K[0], +K[0]=ob,ob=K[1],K[1]=K[3],K[3]=ob):fa[0]==K[3]&&(ob=K[3],K[3]=K[0],K[0]=ob,ob=K[1],K[1]=K[2],K[2]=ob);fa[1]==K[2]?(ob=K[1],K[1]=K[2],K[2]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[1]==K[3]&&(ob=K[1],K[1]=K[3],K[3]=ob,ob=K[2],K[2]=K[3],K[3]=ob);K[2]==fa[2]?xm[Ya]=1:K[2]==fa[3]?xm[Ya]=-1:rq(ub.o,"Error in stereoprocessing ! - t30");xm[Ya]*=Wc}}}Va=new HF;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Va.b.b+=ua);0<yb[u]&&EG(a,c,yb[c],Va,Kd);var nh=v[c],Gb=void 0,Bj=void 0, +oh=void 0,U=void 0,U=Oc,Gb=!1;0!=a.B[c]&&(Gb=!0);0!=Ld[c]&&(Gb=!0);oh=-1;for(Bj=1;Bj<=a.z;++Bj)if(a.r[Bj][0]==c){oh=a.r[Bj][1];break}-1<oh&&(Gb=!0);a.o.Ob&&0<a.e[c]&&(Gb=!0,oh=1);switch(a.c[c]){case 2:U=Bb;break;case 3:nh?U="c":U=Fb;break;case 4:nh?(U=wf,0<a.y[c]&&(Gb=!0)):U=ec;break;case 5:nh?U="o":U=mc;break;case 7:nh?(U="p",0<a.y[c]&&(Gb=!0)):U=oc;break;case 8:nh?U=ig:U=zc;break;case 13:nh?U=lg:U=Dc;Gb=!0;break;case 6:U=Hc;Gb=!0;break;case 9:U=Qb;break;case 10:U=Kb;break;case 11:U=Db;break;case 12:U= +Wb;break;case 1:U=Ub;Gb=!0;break;case 19:U=pc;Gb=!0;break;case 20:U=qc;Gb=!0;break;case 21:U=rc;Gb=!0;break;case 22:U=sc;Gb=!0;break;case 18:Gb=!0,U=a.p[c],(G(U,wa)||G(U,ad)||G(U,wb))&&(Gb=!1)}Gb&&(U=Pc+U,1==Ld[c]?U+=vb:-1==Ld[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=ya:U+=Ca,1<Kj(a.B[c])&&(U+=Kj(a.B[c]))),-1<oh&&(U+=lb+oh),U+=Yc);gn(Va.b,U);for(E=1;E<=ca;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&EG(a,r[E],q[E],Va,Kd),9<E&&(Va.b.b+="%"),fn(Va,l+ +(new T(E)).b);Jd[c]&&(Va.b.b+=va)}return Va.b.b}function iE(a){a=new rC(a);ED(a);return a} +function FD(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)IC(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function GD(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&FD(a,c);0==a.A[d]&&FD(a,d)} +function yG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=pG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&FD(a,c)}}}function vG(a){var b;b=a.c.length;a.H=Pr([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function AG(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(xG,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[pG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(xG,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(xG,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:wG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(xG,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function HC(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(bD((a.K[b]+a.K[c])/2))),a.O[d]=O(N(bD((a.N[b]+a.N[c])/2)))}function zG(a,b){var c;for(c=1;c<=a.v;++c)iD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function gD(a,b){var c;c=(cC(),iC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function wG(a,b){return 2==a.t[b]?!0:!1}function iD(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function TD(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Pr([b+5,2]),IF(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function CD(a){var b;a.z=0;a.s=0;jE(a);for(b=1;b<=a.u;++b)a.E=b,TD(a);a.E=0} +function DD(a){var b,c;b=y(EC,m,-1,4,1);FC(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function yC(a,b){var c,d,e,f,g,j,h,n;c=y(EC,m,-1,4,1);FC(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;FC(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function fE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function JD(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Pc)&&BF(c,Yc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Jj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){j=Rn(c,d+1);try{a.o.z=CB(j,10)}catch(h){if(h=Ei(h),A(h,78))a.o.z=0;else throw h;}a.E=b;TD(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Fb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,mc)?5:G(d,oc)?7:G(d,zc)?8:G(d,Qb)?9:G(d,Kb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Dc)?13:G(d,Hc)?6:G(d,pc)?19:G(d,qc)?20:G(d,rc)?21:G(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=AF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=AF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=AF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=AF(c,g++);for(;45==e;)--d,e=AF(c,g++)}a.B[b]=d}}} +function qD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new YB(b);try{for(;b.k=RB(b,b.b),b.k<b.j;)d=oD(CB(UB(b),10)).b,c=e=oD(CB(UB(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ei(f),A(f,78))dn(f);else throw f;}}function EG(a,b,c,d,e){b=pG(a,b,c);5!=a.i[b]&&wG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),gn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Rc)} +function UD(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,rq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:rq(a.o,"Stereomarking allowed only on single and double bonds!")} +function CG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=pG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=pG(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=pG(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=pG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))rq(a.o,"Not unique E/Z geometry !");else{j=pG(a,b,e);f=pG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=pG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function uG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=pG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(wG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function DG(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function HD(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=uG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function JC(a){mG(this);this.o=a;this.z=this.v=this.u=0} +function pD(a,b){var c,d,e,f,g,j,h;JC.call(this,a);f=l;j=mD(b);if(null!=j){h=new XB(b,j,!0);for(e=1;4>=e;++e)f=nD(h,j);g=oD(CB(Qn(f.substr(0,3)),10)).b;c=oD(CB(Qn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)VD(this),f=nD(h,j),this.K[e]=(new xF(uF(Qn(f.substr(0,10))))).b,this.N[e]=-(new xF(uF(Qn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Qn(f.substr(31,d-31)),JD(this,e,d),62<=f.length&&(f=Qn(f.substr(60,3)),0<f.length&&(f=oD(CB(f,10)).b,0<f&&(this.E=e,a.z=f,TD(this),this.E=0)));for(e=1;e<=c;++e)bE(this), +f=nD(h,j),this.I[e]=oD(CB(Qn(f.substr(0,3)),10)).b,this.J[e]=oD(CB(Qn(f.substr(3,3)),10)).b,g=oD(CB(Qn(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=oD(CB(Qn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);vG(this);fE(this);GC(this);for(ED(this);(h.k=RB(h,h.b),h.k<h.j)&&!(null==(f=UB(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new WB(f);UB(g);UB(g);j=oD(CB(UB(g),10)).b; +for(e=1;e<=j;++e)c=oD(CB(UB(g),10)).b,this.B[c]=oD(CB(UB(g),10)).b}if(0==f.indexOf("M APO")){g=new WB(f);UB(g);UB(g);j=oD(CB(UB(g),10)).b;for(e=1;e<=j;++e)c=oD(CB(UB(g),10)).b,f=oD(CB(UB(g),10)).b,this.E=c,Z(this,0),JD(this,this.u,pc+f),this.E=0}}yG(this);ED(this)}} +function mE(a,b){var c,d,e,f,g;JC.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));BF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new WB(b);d=oD(CB(UB(f),10)).b;e=oD(CB(UB(f),10)).b;for(c=1;c<=d;++c)g=UB(f),VD(this),JD(this,this.u,g),this.K[c]=(new xF(uF(UB(f)))).b,this.N[c]=-(new xF(uF(UB(f)))).b;for(c=1;c<=e;++c)if(bE(this),this.I[c]=oD(CB(UB(f),10)).b,this.J[c]=oD(CB(UB(f),10)).b,this.t[c]=oD(CB(UB(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;vG(this);fE(this);GC(this)}catch(j){j=Ei(j);if(A(j,78)){j.Ec();this.u=0;return}throw j;}yG(this);ED(this)}} +function sD(a,b,c){var d,e,f;JC.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(VD(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))bE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;ED(this);GC(this)} +function MD(a,b,c){var d,e,f,g,j;JC.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(I,s,-1,this.u+1,1);this.B=y(I,s,-1,this.u+1,1);this.y=y(I,s,-1,this.u+1,1);this.e=y(I,s,-1,this.u+1,1);this.d=y($r,m,1,this.u+1,0);this.K=y(EC,m,-1,this.u+1,1);this.N=y(EC,m,-1,this.u+1,1);this.p=y($r,m,1,this.u+1,0);this.I=y(I,s,-1,this.v+1,1);this.J=y(I,s,-1,this.v+1,1);this.t=y(I,s,-1,this.v+1,1);this.f=y($r,m,1,this.v+1,0);this.C=y(I,s,-1,this.v+1,1);this.r=Pr([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}ED(this);GC(this)} +function rC(a){var b;mG(this);this.o=a.o;this.u=a.u;this.v=a.v;this.z=a.z;this.c=y(I,s,-1,this.u+1,1);IF(a.c,this.c,this.u+1);this.B=y(I,s,-1,this.u+1,1);IF(a.B,this.B,this.u+1);this.y=y(I,s,-1,this.u+1,1);IF(a.y,this.y,this.u+1);this.e=y(I,s,-1,this.u+1,1);IF(a.e,this.e,this.u+1);this.d=y($r,m,1,this.u+1,0);IF(a.d,this.d,this.u+1);this.K=y(EC,m,-1,this.u+1,1);IF(a.K,this.K,this.u+1);this.N=y(EC,m,-1,this.u+1,1);IF(a.N,this.N,this.u+1);this.p=y($r,m,1,this.u+1,0);IF(a.p,this.p,this.u+1);this.I=y(I, +s,-1,this.v+1,1);IF(a.I,this.I,this.v+1);this.J=y(I,s,-1,this.v+1,1);IF(a.J,this.J,this.v+1);this.t=y(I,s,-1,this.v+1,1);IF(a.t,this.t,this.v+1);this.f=y($r,m,1,this.v+1,0);IF(a.f,this.f,this.v+1);this.C=y(I,s,-1,this.v+1,1);IF(a.C,this.C,this.v+1);this.r=Pr([this.z+1,2]);for(b=1;b<=this.z;++b)this.r[b][0]=a.r[b][0],this.r[b][1]=a.r[b][1];this.k=a.k} +function hE(a,b,c){var d,e,f;if(0==c)return KD(L(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=O(N(bD(a*Math.pow(10,c))))/Math.pow(10,c);e=l+(new xF(a)).b;d=zu(e,Au(46));0>d&&(e+=Xa,d=zu(e,Au(46)));f=e.length;for(a=1;a<=c-f+d+1;++a)e+=bb;if(0==b)return e;e.length>b&&(e=tb);c=l;for(a=1;a<=b-e.length;++a)c+=ba;return c+e}function mD(a){var b;b=new XB(a,aa,!0);if(4<QB(b))return aa;b=new XB(a,Zg,!0);return 4<QB(b)?Zg:null} +function KD(a,b){var c,d,e;d=l+(new T(a)).b;d.length>b&&(d=tb);e=l;for(c=1;c<=b-d.length;++c)e+=ba;return e+d}function nD(a,b){for(var c,d;a.k=RB(a,a.b),a.k<a.j;){d=UB(a);if(G(d,b))return ba;for(UB(a);;)if(c=d.charCodeAt(d.length-1),124==c||10==c||13==c){if(d=d.substr(0,d.length-1-0),0==d.length)return ba}else break;return d}return null}t(517,1,{94:1},JC,pD,mE,sD,MD,rC);_.b=null;_.i=null;_.k=0;_.n=!1;_.o=null;_.q=!1;_.s=0;_.u=0;_.v=0;_.w=0;_.x=!1;_.z=0;_.D=!1;_.E=0;_.F=0;_.G=0;_.M=0;_.P=0; +function sq(){sq=x;tq=new UA(Ub)} +function yD(a,b){var c;sq();var d;fG.call(this);this.d=new rz("Help");new rz("Home");this.e=b;P(this,(cC(),eC));this.hc&&jA(this.hc,!1);gA(this,!1);d=Wx(b);if(1==a)this.f||(this.f=new 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e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);T(b,fE);a.pb?(f==a.d&&T(b,FB(fE)),eC(b,h,g,a.Z,a.Z),T(b,(pB(),uB)),ME(b,h,g,a.Z-1,a.Z-1)):f==a.d?dC(b,h+1,g+1,a.Z,a.Z,!1):dC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(T(b,(pB(),wB)),f){case 101:T(b,zB);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;NE(b,!0);OE(b,PE(b,f,d,c,e));T(b,wB);f=h+3;d=g+3;c=a.Z- +6;e=a.Z-6;b.o&&(NE(b,!1),OE(b,PE(b,f,d,c,e)));QE(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);eC(b,h+9,g+9,2,4);eC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(T(b,xB),eC(b,h+10,g+18,4,4));0.96<Math.random()&&(T(b,zB),eC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);U(b,d,g+a.Z-c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);U(b,j-f,n,j-2*f,n);U(b,j+f,n,j+2*f,n);T(b,AB);U(b,d,g+c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;U(b,j-f,n,j-2*f,n);U(b,j+f, +n,j+2*f,n);T(b,wB);break;case 107:T(b,yB);eC(b,h+4,g+4,a.Z-8,a.Z-8);T(b,wB);ME(b,h+4,g+4,a.Z-8,a.Z-8);QE(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);eC(b,h+9,g+9,2,4);eC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);U(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);U(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;U(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);U(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),T(b,CB),ME(b,c,e,d,d),T(b,vB),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= +o+f,U(b,c,g,j,o),U(b,j,o,n,g),g=e+d+f,o=g+f,U(b,c,g,j,o),U(b,j,o,n,g),h+=f,n=h+f,g=e+d,U(b,n,e,h,a),U(b,h,a,n,g),h=c+d+f,n=h+f,U(b,h,e,n,a),U(b,n,a,h,g));break;case 110:RE(b,h,g,a.Z,!0);break;case 111:RE(b,h,g,a.Z,!1);break;case 109:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:T(b,qB);eC(b,h+3,g+5,a.Z-7,a.Z-11);T(b,wB);ME(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:T(b,fE); +a.qb&&dC(b,h+1,g+1,a.Z,a.Z,!1);T(b,wB);SE(a,b,h,g,"NEW");break;case 106:T(b,xB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,wB);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));SE(a,b,h+6,g,vc);break;case 104:T(b,xB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,wB);break;case 105:a.Ob?(T(b,BB),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,wB)):SE(a,b,h,g,"123");break;case 114:T(b,DB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);eC(b,d,c,f,f);T(b,wB);TE(a,b,h,g,qB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:UE(a,b,h,g+2,3);break;case 207:UE(a,b,h,g,4);break; +case 208:UE(a,b,h,g,5);break;case 209:UE(a,b,h,g,1);break;case 210:UE(a,b,h,g,6);break;case 211:UE(a,b,h,g,7);break;case 212:UE(a,b,h,g,8);break;case 213:SE(a,b,h,g,"FG"),a.G=new tC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=jE[d]&&TE(a,b,h,g,hE[d],jE[d])} +function VE(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,fE),eC(d,0,0,c,b),a.pb?(T(d,(pB(),uB)),ME(d,-1,0,c,b-1)):(T(d,gE),U(d,0,0,c-1-2,0),T(d,FB(fE)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),WE(d,a.Y),T(d,(pB(),wB)),-1!=a.K.toLowerCase().indexOf(re)&&T(d,xB),XE(d,a.K,10,15),YE(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function ZE(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,fE);eC(d,0,0,c,b);a.pb?(T(d,(pB(),uB)),U(d,0,b-1,c,b-1),e=$E*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,gE),U(d,0,0,0,b-1),U(d,0,$E*a.Z,b-1,$E*a.Z),T(d,FB(fE)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=$E+2;++b)LE(a,d,1,b);YE(a.Vb,a.R,0,2*a.Z+a.T)}} +function aF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);eC(e,0,0,c,b);d=a.eb?(AC(),DC):(AC(),FC);if((AC(),BC)==(AC(),BC))d==DC?e.b=l:e.b=Hg;d=new OA(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,X=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=u=L=j=X=X=v=L=J=q=X=L=u=ea=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ea=3;f.x&&(GE(f),DE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(bF(13*f.o.C*j)));cF(f.o,j);f.o.B&&(T(g,(pB(),wB)),ME(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(dE(),kE)[f.e[j]]),h=g,r=Vt(f.K[j]-o/2),X=Vt(f.N[j]-o/2),L=u=o,NE(h,!0),OE(h,PE(h,r,X,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(dE(),kE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ea*Q,J=3*ea*D,X=y(M,s,-1,4,1),r=y(M,s,-1,4,1),X[0]=Vt(f.K[h]+q),r[0]=Vt(f.N[h]-J),X[1]=Vt(f.K[o]+q),r[1]=Vt(f.N[o]-J),X[2]=Vt(f.K[o]-q),r[2]=Vt(f.N[o]+J),X[3]=Vt(f.K[h]-q),r[3]=Vt(f.N[h]+J),o=g,h=X,NE(o,!0),OE(o,dF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(pB(),wB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(dE(),kE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];X=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=X-L,Q=r-u,D=Math.sqrt(J*J+Q*Q), +1>D&&(D=1),Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,AB);q=n*Q;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(u-J))),O(N(Math.round(X+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(u+J))),O(N(Math.round(X-q))),O(N(Math.round(r+J))));T(g,wB);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(u)));X=O(N(Math.round(X)));r=O(N(Math.round(r)));U(g,o,h,X,r);L=O(N(Math.round(ea*Q)));u=O(N(Math.round(ea*D)));U(g,o+L,h-u,X+L,r-u);U(g,o-L,h+u,X-L,r+u);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-X)/10*h,E=u-(u-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));WE(g,f.o.n);o=eF(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=IC(f.o.o,h);L=O(N(Math.round((L+X)/2-J/2)));q=O(N(Math.round((u+r)/2+~~(o/2)-1)));T(g,AB);XE(g,h,L,q);T(g,wB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(X+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(X- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,NE(o,!0),OE(o,dF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-X)/10*h,E=u-(u-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(u))),O(N(Math.round(X))),O(N(Math.round(r))))}}D=y(EE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];WE(g,f.o.n);o=eF(f.o.o);J=y(Yt,m,1,f.u+1,0);X=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(fF,m,55,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(bF(2*f.o.C))));for(j=1;j<=f.u;++j)h=gF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,X[j]=r[j]=IC(f.o.o,h),n[j]=hF(f,u,j,X[j],X[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Yb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<gk(f.B[j])&&(v+=gk(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=IC(f.o.o,q),v=IC(f.o.o,h),X[j]=q,r[j]=v,v=n[j]=hF(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(dE(),kE)[f.e[j]]),eC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(dE(),kE)[f.e[j]]):T(g,(pB(),wB)):T(g,(dE(),hE)[f.c[j]]),XE(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=X[j],v=r[j],L=O(N(bF(f.K[j]-q/2))),q=O(N(bF(f.N[j]+~~(o/2)-1))), +T(g,(pB(),AB)),XE(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(pB(),xB):(pB(),DB)),0<f.E&&106!=f.o.d&&(v=n[f.E],ME(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(bF(f.K[h]+q))),E[1]=O(N(bF(f.K[o]+q))),v[0]=O(N(bF(f.N[h]-J))),v[1]=O(N(bF(f.N[o]-J))),E[3]=O(N(bF(f.K[h]-q))),E[2]=O(N(bF(f.K[o]-q))),v[3]=O(N(bF(f.N[h]+J))),v[2]=O(N(bF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(NE(ea,!1),OE(ea,dF(ea,j,Q,5,!0)))),106==f.o.d&&iF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(pB(),xB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],ME(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(pB(),uB)),U(e,c-1,0,c-1,b-1)):(T(e,FB(fE)),U(e,c-1,0,c-1,b-1),T(e,fE),U(e,c-2,0,c-2,b-1),T(e,gE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(pB(),AB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new SB(Zb,0,13),a.X=new HC(a.U),null!=a.cb&&(d=IC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(pB(),wB)),WE(e,a.U),XE(e,a.cb,c,b)));YE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function UE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Vt(c+a*Math.sin(j)),n[f]=Vt(d+a*Math.cos(j));f=e+1;b.o&&(NE(b,!1),OE(b,dF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Vt(c+(a-3)*Math.sin(j)),n[f]=Vt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function jF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,fE);eC(d,0,0,b,c);a.pb?(T(d,(pB(),uB)),c=14*(a.Z+a.T),ME(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,FB(fE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,gE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)LE(a,d,b,1),LE(a,d,b,2);a.d=c;YE(a.Vb,a.Rb,0,0)}} +function RE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);QE(a,b,c+o-j,f,d-4-j-1,e,h)} +function kF(a,b,c){var d,e,f,g,j,h;lF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=mF(b);b=new PD(b,j,!0);e=l;for(d=1;5>=d;++d)e=nF(b,j);d=oF(uD(ro(e.substr(0,3)),10)).b;g=oF(uD(ro(e.substr(3,3)),10)).b;nF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=nF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new pF(a,f)}DE(a,1,d,1);DE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new pF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",YD(a),!1;null!=a.j&&a.$&&qF(a.$,a.j,!0);null!=a.k&& +a.$&&qF(a.$,a.k,!1);j=rF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new sF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];DE(a,1,j,0)}c&&YD(a);return!0}function bs(a,b){a.lb=!0;a.K=b}function cF(a,b){100>b&&(!mE[b]&&(mE[b]=new SB(Zb,0,b)),!oE[b]&&St(oE,b,new HC(mE[b])),a.n=mE[b],a.o=oE[b])} +function fs(a,b){var c,d;if(0==b)return!1;AE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:IE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;tF(a,uF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new rw("Cannot redo. Index is out of range.");if(!d.b.d)throw new rw(cc); +d.b=d.b.d;tF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=kv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(bs(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=vF(d),wF(a,d,!1,!0),null!=a.tb&&RD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=kv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(bs(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=vF(d),wF(a,d,!1,!0),null!=a.tb&&RD(a.tb,null));break;case 101:a.Mb&&xF(a.Mb);a.Mb=new yF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new zF(a):a.Eb.hc.d._?AF(a.Eb.hc.d):BF(a.Eb);break;case 114:a.c&& +xF(a.c);a.c=new yF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,CF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=DF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(EE,m,-1,4,1);FE(a.$,d);a.nb=!0;a.$=new sE(a.$);d=Vt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;EF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,FF(a.$,a.$.E),a.$.E=0,BE(a)):0<a.$.F&&(a.nb=!0,GF(a.$,a.$.F),a.$.F=0,BE(a));HF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new xC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new qC(c),wC(j,g),g.d=c,JA(g.e,a);Gz(a,j);a.F=j}IF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(xF(a.p),a.p=null);0==a.$.E&&(a.p=new yF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,BE(a)),18==a.e&&(d=Do((cs(),ds).hc.b.hb,jh),JF(a.$,a.$.E,d),BE(a)),HF(a.$))}YD(a);return!0} +function yr(a){var b,c,d;d=wE(a);c=l;if(a.Gb){var e,f,g;g=Mt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)DF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(KF(g[1][0],3)+KF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+LF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+LF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new MF(a,a.gb,a.vb)),c=LF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function NF(a,b,c,d){var e;e=c;var f=d,g,j;(g=OF(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=KE(a,!0)),a.x):(!a.w&&(a.w=KE(a,!1)),a.w),IF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=PF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=$E+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",YD(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",YD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=fs(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)FF(a.$,a.$.E),a.$.E=0,BE(a);else{if(106==a.d)return!0;if(108==a.d)QF(a.$,a.$.E,0),BE(a);else if(157==a.d)QF(a.$,a.$.E,1),BE(a);else if(158==a.d)QF(a.$,a.$.E,-1),BE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):BE(a);else if(206<=a.d&&229>=a.d)a.P=2,RF(a.$),BE(a);else if(230==a.d)a.P=3,BE(a);else if(233<=a.d&&262>a.d)SF(a.$,!1),BE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;JF(a.$,a.$.E,Do(a.Eb.f.hc.b.hb,jh));a.$.n=!0;BE(a)}else if(105==a.d)TF(a.$),BE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Do((cs(),ds).hc.b.hb,jh),1>d.length&&(d=Tc),JF(a.$,a.$.E, +d)),BE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,RF(a.$),BE(a);else if(0<a.$.F)if(104==a.d)GF(a.$,a.$.F),a.$.F=0,BE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])bs(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;FF(d,c);d.b[c]=0}a.$.F=0;BE(a)}else if(201==a.d)UF(a.$,a.$.F),BE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),BE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,BE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,BE(a);else if(206<=a.d&&229>=a.d)a.P=2,RF(a.$),BE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Do(a.Eb.f.hc.b.hb,jh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;BE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new JE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(VF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,RF(a.$)):300<a.d?(VF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Do((cs(),ds).hc.b.hb,jh),1>d.length&&(d=Tc),JF(a.$,1,d))):230==a.d?WF(a,null,!0):233<=a.d&&262>a.d?(VF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,SF(a.$,!0)):gD();BE(a)}else e=!1;e&&(HF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,YD(a))}return e} +function XF(a,b,c,d){var e,f;if(a.A||!a.ib||OF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=YF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(PF(b)||OF(b))zE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(EE,m,-1,4,1);FE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;AE(a);a.nb=!0;YD(a);a.Tb=c;a.Ub=d;return!0} +function ZF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||OF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((dE(),lE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;$F(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if($F(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= 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b,c,d,e;b=CA(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Pe(a.db,d,c),a.A&&e&&DE(a,1,a.vb,0),aF(a),a.A||(a.Rb=a.Pe(a.Rb,b.c,2*a.Z+a.T),jF(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Pe(a.R,a.Z,c),ZE(a),a.J=a.Pe(a.J,d,a.Z),VE(a))):(aF(a),a.A||(VE(a),a.E&&(jF(a),ZE(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} +function gG(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=DF(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=gF(c,h);c.o.N&&0<c.y[h]&&(j+=Yb,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ba,1<gk(c.B[h])&&(j+=gk(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+hG(0.055999999999999994*c.K[h],0,2)+ba+hG(0.055999999999999994*-c.N[h], 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+a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];FF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)VF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)bG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];EF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];FF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];bG(a);a.I[a.v]=n;a.J[a.v]=c+d;EF(a);b&&(FF(a,n),GE(a))}c=4}uI(a,c);a.E=a.G;b&& +(a.E=0)} +function tI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function RF(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])vI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,vI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){bs(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[sI(a,a.E,a.H[a.E][d])],2<d||1!=b){bs(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(EE,m,-1,2,1);tI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)VF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)VF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)VF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)bG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[sI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[sI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(bF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(bF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;bG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(bF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(bF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(bG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(bF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(bG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(bF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(FF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&uI(a,j);-1<n&&(a.E=n)} +function vI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)VF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function uI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=YF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function sI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function wI(a,b,c){var d,e,f,g;e=Ah;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Du(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Du(c[d])&&!ru(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)xu(c[d],e)&&(b[d]=g,c[d]=Ah,++f);if(f==a.u)break}return g==a.u} +function GE(a){var b,c,d;b=y(EE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{FE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;HE(a)}} +function FE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function QF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=xI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&bs(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?bs(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?bs(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?bs(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:bs(a.o,"Charge change not possible on the halogen !");break;case 18:bs(a.o, +"Use X button to change charge on the X atom !")}} +function rF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&FF(a,c);GE(a);bs(a.o,"Smaller part(s) removed !");return 1} +function YF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function cG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];HF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),HF(a));4==a.t[d]&&(a.t[d]=1)}} +function rI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function EF(a){var b;yI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);HE(a);HF(a)} +function VF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),MH(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),MH(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),MH(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),MH(a.e,b,a.e.length),a.e=b,b=y(Yt,m,1,c,0),MH(a.d,b,a.d.length),a.d=b,b=y(Yt,m,1,c,0),MH(a.p,b,a.p.length),a.p=b,b=y(EE,m,-1,c,1),MH(a.K,b,a.K.length),a.K=b,b=y(EE,m,-1,c,1),MH(a.N,b,a.N.length),a.N=b,b=Mt([c,7]),MH(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),MH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function hF(a,b,c,d,e,f,g){var j;j=O(N(bF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(bF(a.N[c]-~~(f/2))));return new oA(j-1-b,a-b,e+1+2*b,f+2*b)} +function bG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),MH(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),MH(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),MH(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),MH(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),MH(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),MH(a.O,c,a.O.length),a.O=c,b=y(Yt,m,1,b,0),MH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function LF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(dE(),aa);j+="JME 2013-10-12 "+new $H+"\n \n";j+=KF(a.u,3)+KF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=hG(0.055999999999999994*(a.K[e]-c),10,4)+hG(0.055999999999999994*(g-a.N[e]),10,4)+hG(0,10,4);h=gF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+KF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=KF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:zI(a,e)&&(g=2),c=KF(a.I[e],3)+KF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=KF(a.J[e],3)+KF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=KF(a.J[e],3)+KF(a.I[e],3)),j+=c+KF(g,3)+KF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+KF(e,4)+KF(a.B[e],4)+aa);return j+"M END\n"} +function jG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,X,L,ea,Gc,hg,xb,Od,Pd,Qd,Za,Hc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);xb=y(M,s,-1,a.u+1,1);v=y(AI,m,-1,a.u+1,2);D=y(AI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;rF(a,!0);hg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){hg=!1;break}if(a.o.t&&hg){BI(a);cG(a);CI(a,D);DI(a,v,D);var Eb,sd,jf,ac,ze,td,ud,hb,wJ,Vd,w,Aa,Lm,Mm,at,pf,Pa,Nm,Om,Kc,Pm;Eb=y(M,s,-1,a.u+1,1);sd=y(M,s,-1,a.u+1,1);hb=y(EI,m,-1,a.u+1,3);var bt=a.u,Qm, +th,ct,tg,Dj,He,qf;Dj=y(EI,m,-1,bt+2,3);He=y(M,s,-1,100,1);qf=5;tg=0;He[0]=3;Dj[1]=Ch;Dj[2]=Dh;ct=2;if(!(3>bt))for(;qf<He[tg]*He[tg];){th=0;for(Qm=!0;Qm&&th<=tg&&qf>=He[th]*He[th];)0==qf%He[th]?Qm=!1:++th;if(Qm){Dj[++ct]=Au(qf);if(ct>=bt)break;tg<He.length-1&&(++tg,He[tg]=qf)}qf+=2}for(w=1;w<=a.u;++w){for(Aa=Om=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Om*=a.i[Aa]);Nm=a.c[w];18==Nm&&(Pm=a.p[w],td=Pm.charCodeAt(0)-65+1,ud=0,1<Pm.length&&(ud=Pm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Nm=28*td+ud); +pf=0;-2>a.B[w]?pf=1:-2==a.B[w]?pf=2:-1==a.B[w]?pf=3:1==a.B[w]?pf=4:2==a.B[w]?pf=5:2<a.B[w]&&(pf=6);Kc=1;hb[w]=Au(Om);Kc*=126;hb[w]=vu(hb[w],Au(a.y[w]*Kc));Kc*=7;hb[w]=vu(hb[w],Au(pf*Kc));Kc*=7;hb[w]=vu(hb[w],Au(Nm*Kc));Kc*=783;hb[w]=vu(hb[w],Au(a.A[w]*Kc))}for(ze=0;!wI(a,Eb,hb);){at=!1;for(w=1;w<=a.u;++w)Eb[w]!=sd[w]&&(sd[w]=Eb[w],at=!0);if(at){for(w=1;w<=a.u;++w){hb[w]=Bh;for(Aa=1;Aa<=a.A[w];++Aa)hb[w]=Eu(hb[w],Dj[Eb[a.H[w][Aa]]])}ze=0}else if(0<ze){for(w=1;w<=a.u;++w)hb[w]=Bh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Eb[w]==Eb[Aa]){hb[w]=Ch;break a}}else{for(w=1;w<=a.u;++w){hb[w]=Bh;for(Aa=1;Aa<=a.A[w];++Aa)jf=a.H[w][Aa],hb[w]=Eu(hb[w],Au(a.c[jf]*a.i[sI(a,w,jf)]))}ze=1}wI(a,Eb,hb);for(w=1;w<=a.u;++w)hb[w]=Au(sd[w]*a.u+Eb[w])}for(w=1;w<=a.u;++w)sd[w]=Eb[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(sd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];sd[w]=sd[Pa];sd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Eb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Eb[a.I[w]],a.J[w]=Eb[a.J[w]],a.I[w]>a.J[w]&&(Vd=a.I[w],a.I[w]=a.J[w],a.J[w]=Vd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Mm=Lm= +a.u;ac=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Lm?(Lm=a.I[Aa],Mm=a.J[Aa],ac=Aa):a.I[Aa]==Lm&&a.J[Aa]<Mm&&(Mm=a.J[Aa],ac=Aa);Vd=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Vd;Vd=a.J[w];a.J[w]=a.J[ac];a.J[ac]=Vd;Vd=a.t[w];a.t[w]=a.t[ac];a.t[ac]=Vd;Vd=a.C[w];a.C[w]=a.C[ac];a.C[ac]=Vd;wJ=a.f[w];a.f[w]=a.f[ac];a.f[ac]=wJ}EF(a);HF(a);CI(a,D);DI(a,v,D)}else{CI(a,D);a.i=y(M,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(M,s,-1,a.u+1,1);Hc=1;a.b[1]=1;for(X=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=xb[c]){Gc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Gc=!1;break}Gc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Hc==a.u)break;c=n[X--]}else if(1==L)xb[o[1]]=c,c=o[1],a.b[c]=++Hc;else{n[++X]=c;e=0;for(u=1;u<=L;++u)if(h=sI(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=sI(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);xb[e]=c;c=e;a.b[e]=++Hc}}xb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(AI,m,-1,a.u+1,2);Od=y(AI,m,-1,a.u+1,2);f=Hc=X=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(xb[c]=f);b[++Hc]=c;for(a.b[c]=0;;){L=e=0;tb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==X)break a;Od[c]=!0;c=n[X--]}else break}f=c;c=e;1<L&&(n[++X]=f,Q[e]=!0)}Pd=y(M,s,-1,a.v+1,1);Qd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var yJ=xb,AN=ea,dt,zJ,uh,Ie,et,ft,Na,Ej,gt;uh=y(M,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)uh[b[Na]]=Na;et=y(AI,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)dt=b[Na],zJ=yJ[dt],Ie=sI(a,dt,zJ),0!=Ie&&(FI(a,Ie,uh,Pd,D),et[Ie]=!0);for(Na=1;Na<=a.v;++Na)et[Na]||FI(a,Na,uh,Pd,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){ft=gt=0;for(Ej=1;Ej<=a.A[Na];++Ej){Ie=sI(a,Na,a.H[Na][Ej]);if(5==a.i[Ie])continue a;1==a.t[Ie]&&0!=GI(a,Ie,Na)&&++gt;2==a.t[Ie]&&(ft=a.H[Na][Ej])}if(0!=gt)if(0<ft){var ja=a,BJ=Na,rf=uh,Xc=Qd,mc=void 0,Fj=void 0,Lc=void 0,Je=void 0,Mc=void 0,Rm=void 0,Sm=void 0,Tm=void 0,Wd=void 0,Yc=void 0,Zc=void 0, +ht=void 0,Gj=void 0,Xd=void 0,Hj=void 0,Ke=void 0,Ij=void 0,it=void 0,Jj=void 0,Le=void 0,CJ=void 0,sf=void 0,DJ=void 0,jt=void 0,Kj=void 0,tf=void 0,Zc=1,Fj=BJ,mc=y(M,s,-1,ja.u+1,1);for(mc[1]=BJ;;){ht=!1;for(Yc=1;Yc<=ja.A[Fj];++Yc)if(Lc=ja.H[Fj][Yc],!(Lc==mc[1]||Lc==mc[Zc-1]))if(Je=sI(ja,Fj,Lc),2==ja.t[Je]&&5!=ja.i[Je]){Fj=mc[++Zc]=Lc;ht=!0;break}if(!ht)break}if(!(0==Zc%2||2>ja.A[mc[Zc]]||3<ja.A[mc[Zc]])){tf=mc[1];Mc=mc[~~((Zc+1)/2)];Wd=mc[Zc];sf=Le=Ke=Xd=0;jt=it=!1;for(Yc=1;Yc<=ja.A[tf];++Yc)Lc= +ja.H[tf][Yc],Je=sI(ja,tf,Lc),1!=ja.t[Je]||5==ja.i[Je]||(0==Xd?Xd=Lc:Ke=Lc);0<rf[Ke]&&rf[Xd]>rf[Ke]&&(Rm=Xd,Xd=Ke,Ke=Rm);Gj=Xd;0==Xd&&(Gj=Ke,it=!0);for(Yc=1;Yc<=ja.A[Wd];++Yc)Lc=ja.H[Wd][Yc],Je=sI(ja,Wd,Lc),1!=ja.t[Je]||5==ja.i[Je]||(0==Le?Le=Lc:sf=Lc);0<rf[sf]&&rf[Le]>rf[sf]&&(Rm=Le,Le=sf,sf=Rm);Jj=Le;0==Le&&(Jj=sf,jt=!0);Hj=GI(ja,sI(ja,tf,Xd),tf);Ij=GI(ja,sI(ja,tf,Ke),tf);CJ=GI(ja,sI(ja,Wd,Le),Wd);DJ=GI(ja,sI(ja,Wd,sf),Wd);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=CJ||0!=DJ?bs(ja.o,"Bad stereoinfo on allene !"): +(Sm=ja.K[mc[Zc-1]]-ja.K[Wd],Tm=ja.N[mc[Zc-1]]-ja.N[Wd],Kj=Math.sqrt(Sm*Sm+Tm*Tm),0.001>Kj&&(Kj=0.001),0<(ja.N[Jj]-ja.N[mc[Zc-1]])*(Sm/Kj)-(ja.K[Jj]-ja.K[mc[Zc-1]])*(Tm/Kj)?Xc[Mc]=1:Xc[Mc]=-1,it&&(Xc[Mc]*=-1),jt&&(Xc[Mc]*=-1),Gj==Xd&&0>Hj&&(Xc[Mc]*=-1),Gj==Ke&&0>Ij&&(Xc[Mc]*=-1),rf[Gj]>rf[Jj]&&(Xc[Mc]*=-1))}}else b:{var nc=a,oc=Na,BN=yJ,CN=uh,DN=r,EN=q,FN=AN,Um=Qd,Vm=void 0,$c=void 0,kt=void 0,vh=void 0,Da=void 0,wh=void 0,wd=void 0,Lj=void 0,Yd=void 0,Ob=void 0,ia=void 0,Gb=void 0,Me=void 0,Wm=void 0, +ad=void 0,oa=void 0,Xm=void 0,Gb=y(M,s,-1,4,1),Wm=y(M,s,-1,4,1),xh=nc,Zd=oc,EJ=CN,lt=BN,FJ=DN,GJ=EN,GN=FN,Hb=Gb,Mj=void 0,bd=void 0,Ym=void 0,Zm=void 0,mt=void 0,Nj=void 0,Nj=-1;0<lt[Zd]&&(Hb[++Nj]=lt[Zd]);for(bd=1;bd<=GN;++bd)FJ[bd]==Zd&&(Hb[++Nj]=GJ[bd]),GJ[bd]==Zd&&(Hb[++Nj]=FJ[bd]);for(bd=Nj+1;bd<xh.A[Zd];++bd){mt=xh.u+1;Ym=1;c:for(;Ym<=xh.A[Zd];++Ym){Mj=xh.H[Zd][Ym];for(Zm=0;Zm<bd;++Zm)if(Mj==Hb[Zm])continue c;EJ[Mj]<mt&&(mt=EJ[Mj],Hb[bd]=Mj)}}0==lt[Zd]&&0<xh.y[Zd]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= +Hb[0],Hb[0]=-1):0<xh.y[Zd]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(Da=Lj=wh=vh=Xm=wd=Ob=0;4>Da;++Da)0>=Gb[Da]||(Vm=sI(nc,oc,Gb[Da]),Wm[Da]=GI(nc,Vm,oc),0<Wm[Da]?(++Ob,Xm=Gb[Da],wh=Gb[Da]):0>Wm[Da]?(++wd,vh=Gb[Da],wh=Gb[Da]):Lj=Gb[Da]);Yd=Ob+wd;oa=y(M,s,-1,4,1);ad=0;if(3==nc.A[oc]){if(1==Ob&&1==wd||3==Yd&&0<Ob&&0<wd){bs(nc.o,"Error in C3H stereospecification !");break b}Me=Gb[0];1==Yd?Me=wh:2==Yd&&(Me=Lj);ia=qI(nc,oc,Me,Gb);oa[0]=wh;oa[1]=-1;oa[2]=ia[2];oa[3]=ia[1];0<Ob?ad=1:ad=-1}else if(4==nc.A[oc])if(1== +Yd)ia=qI(nc,oc,wh,Gb),oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],0<Ob?ad=1:ad=-1;else{Me=Gb[0];1<Lj&&(Me=Lj);1==Ob?Me=Xm:1==wd&&(Me=vh);ia=qI(nc,oc,Me,Gb);$c=y(M,s,-1,4,1);for(Da=0;4>Da;++Da)Vm=sI(nc,oc,ia[Da]),$c[Da]=GI(nc,Vm,oc);if(4==Yd){if(0==Ob||0==wd){bs(nc.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==wd)oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],ad=$c[0];else{for(Da=0;4>Da;++Da)-1==$c[Da]&&($c[Da]=0);Yd=2}}else if(3==Yd)if(3==Ob||3==wd)oa[0]=ia[0],oa[1]=ia[3],oa[2]= +ia[2],oa[3]=ia[1],0<Ob?ad=-1:ad=1;else{1==Ob?Ob=kt=1:wd=kt=-1;for(Da=0;4>Da;++Da)$c[Da]==kt&&($c[Da]=0);Yd=2}if(2==Yd)if(1==Ob&&1==wd)ia[1]==vh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==vh&&(ia[2]=ia[3]),oa[0]=Xm,oa[1]=vh,oa[2]=ia[2],oa[3]=ia[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){bs(nc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(oa[0]=ia[0],oa[1]=ia[2],oa[2]=ia[1],oa[3]=ia[3]):(oa[0]=ia[1],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[0]);1<Ob?ad=1:ad=-1}}var Z=oa,Oj=Gb,pb=void 0;Oj[0]==Z[1]?(pb= +Z[0],Z[0]=Z[1],Z[1]=pb,pb=Z[2],Z[2]=Z[3],Z[3]=pb):Oj[0]==Z[2]?(pb=Z[2],Z[2]=Z[0],Z[0]=pb,pb=Z[1],Z[1]=Z[3],Z[3]=pb):Oj[0]==Z[3]&&(pb=Z[3],Z[3]=Z[0],Z[0]=pb,pb=Z[1],Z[1]=Z[2],Z[2]=pb);Oj[1]==Z[2]?(pb=Z[1],Z[1]=Z[2],Z[2]=pb,pb=Z[2],Z[2]=Z[3],Z[3]=pb):Oj[1]==Z[3]&&(pb=Z[1],Z[1]=Z[3],Z[3]=pb,pb=Z[2],Z[2]=Z[3],Z[3]=pb);oa[2]==Gb[2]?Um[oc]=1:oa[2]==Gb[3]?Um[oc]=-1:bs(nc.o,"Error in stereoprocessing ! - t30");Um[oc]*=ad}}}Za=new LH;j=y(M,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Za.b.b+=ua);0<xb[u]&&HI(a,c,xb[c],Za,Pd);var yh=v[c],Ib=void 0,Pj=void 0,zh=void 0,V=void 0,V=Tc,Ib=!1;0!=a.B[c]&&(Ib=!0);0!=Qd[c]&&(Ib=!0);zh=-1;for(Pj=1;Pj<=a.z;++Pj)if(a.r[Pj][0]==c){zh=a.r[Pj][1];break}-1<zh&&(Ib=!0);a.o.Ob&&0<a.e[c]&&(Ib=!0,zh=1);switch(a.c[c]){case 2:V=Bb;break;case 3:yh?V="c":V=Jb;break;case 4:yh?(V=Mf,0<a.y[c]&&(Ib=!0)):V=ic;break;case 5:yh?V="o":V=sc;break;case 7:yh?(V="p",0<a.y[c]&&(Ib=!0)):V=uc;break;case 8:yh?V=zg:V=Fc;break;case 13:yh?V=Dg:V=Jc;Ib=!0;break;case 6:V= +Nc;Ib=!0;break;case 9:V=Ub;break;case 10:V=Nb;break;case 11:V=Fb;break;case 12:V=$b;break;case 1:V=Yb;Ib=!0;break;case 19:V=vc;Ib=!0;break;case 20:V=wc;Ib=!0;break;case 21:V=xc;Ib=!0;break;case 22:V=yc;Ib=!0;break;case 18:Ib=!0,V=a.p[c],(H(V,wa)||H(V,fd)||H(V,wb))&&(Ib=!1)}Ib&&(V=Uc+V,1==Qd[c]?V+=ub:-1==Qd[c]&&(V+=vb),1==a.y[c]?V+=Yb:1<a.y[c]&&(V+=Yb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<gk(a.B[c])&&(V+=gk(a.B[c]))),-1<zh&&(V+=lb+zh),V+=cd);Gn(Za.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&HI(a,r[E],q[E],Za,Pd),9<E&&(Za.b.b+="%"),Fn(Za,l+(new S(E)).b);Od[c]&&(Za.b.b+=va)}return Za.b.b}function iG(a){a=new sE(a);EF(a);return a} +function FF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)IE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function GF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&FF(a,c);0==a.A[d]&&FF(a,d)} +function BI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=sI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&FF(a,c)}}}function yI(a){var b;b=a.c.length;a.H=Mt([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function DI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(AI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[sI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(AI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(AI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:zI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(AI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function HE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(bF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(bF((a.N[b]+a.N[c])/2)))}function CI(a,b){var c;for(c=1;c<=a.v;++c)iF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function gF(a,b){var c;c=(dE(),jE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function zI(a,b){return 2==a.t[b]?!0:!1}function iF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function TF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Mt([b+5,2]),MH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function CF(a){var b;a.z=0;a.s=0;jG(a);for(b=1;b<=a.u;++b)a.E=b,TF(a);a.E=0} +function DF(a){var b,c;b=y(EE,m,-1,4,1);FE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function zE(a,b){var c,d,e,f,g,j,h,n;c=y(EE,m,-1,4,1);FE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;FE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function fG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function JF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Uc)&&GH(c,cd))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Yb);g=fk(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=zo(c,d+1);try{a.o.z=uD(j,10)}catch(h){if(h=$i(h),A(h,79))a.o.z=0;else throw h;}a.E=b;TF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Jb)?3:H(d,Bb)?2:H(d,ic)?4:H(d,sc)?5:H(d,uc)?7:H(d,Fc)?8:H(d,Ub)?9:H(d,Nb)?10:H(d,Fb)?11:H(d,$b)?12:H(d,Yb)?1:H(d,Jc)?13:H(d,Nc)?6:H(d,vc)?19:H(d,wc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=FH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=FH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=FH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=FH(c,g++);for(;45==e;)--d,e=FH(c,g++)}a.B[b]=d}}} +function qF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new QD(b);try{for(;b.k=JD(b,b.b),b.k<b.j;)d=oF(uD(MD(b),10)).b,c=e=oF(uD(MD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=$i(f),A(f,79))Dn(f);else throw f;}}function HI(a,b,c,d,e){b=sI(a,b,c);5!=a.i[b]&&zI(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),Gn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Wc)} +function UF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,bs(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:bs(a.o,"Stereomarking allowed only on single and double bonds!")} +function FI(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=sI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=sI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=sI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=sI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))bs(a.o,"Not unique E/Z geometry !");else{j=sI(a,b,e);f=sI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=sI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function xI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=sI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(zI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function GI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function HF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=xI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function JE(a){pI(this);this.o=a;this.z=this.v=this.u=0} +function pF(a,b){var c,d,e,f,g,j,h;JE.call(this,a);f=l;j=mF(b);if(null!=j){h=new PD(b,j,!0);for(e=1;4>=e;++e)f=nF(h,j);g=oF(uD(ro(f.substr(0,3)),10)).b;c=oF(uD(ro(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)VF(this),f=nF(h,j),this.K[e]=(new CH(zH(ro(f.substr(0,10))))).b,this.N[e]=-(new CH(zH(ro(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=ro(f.substr(31,d-31)),JF(this,e,d),62<=f.length&&(f=ro(f.substr(60,3)),0<f.length&&(f=oF(uD(f,10)).b,0<f&&(this.E=e,a.z=f,TF(this),this.E=0)));for(e=1;e<=c;++e)bG(this), +f=nF(h,j),this.I[e]=oF(uD(ro(f.substr(0,3)),10)).b,this.J[e]=oF(uD(ro(f.substr(3,3)),10)).b,g=oF(uD(ro(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=oF(uD(ro(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);yI(this);fG(this);GE(this);for(EF(this);(h.k=JD(h,h.b),h.k<h.j)&&!(null==(f=MD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new OD(f);MD(g);MD(g);j=oF(uD(MD(g),10)).b; +for(e=1;e<=j;++e)c=oF(uD(MD(g),10)).b,this.B[c]=oF(uD(MD(g),10)).b}if(0==f.indexOf("M APO")){g=new OD(f);MD(g);MD(g);j=oF(uD(MD(g),10)).b;for(e=1;e<=j;++e)c=oF(uD(MD(g),10)).b,f=oF(uD(MD(g),10)).b,this.E=c,W(this,0),JF(this,this.u,vc+f),this.E=0}}BI(this);EF(this)}} +function mG(a,b){var c,d,e,f,g;JE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));GH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new OD(b);d=oF(uD(MD(f),10)).b;e=oF(uD(MD(f),10)).b;for(c=1;c<=d;++c)g=MD(f),VF(this),JF(this,this.u,g),this.K[c]=(new CH(zH(MD(f)))).b,this.N[c]=-(new CH(zH(MD(f)))).b;for(c=1;c<=e;++c)if(bG(this),this.I[c]=oF(uD(MD(f),10)).b,this.J[c]=oF(uD(MD(f),10)).b,this.t[c]=oF(uD(MD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;yI(this);fG(this);GE(this)}catch(j){j=$i(j);if(A(j,79)){j.Ic();this.u=0;return}throw j;}BI(this);EF(this)}} +function sF(a,b,c){var d,e,f;JE.call(this,a);f=y(M,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(VF(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))bG(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;EF(this);GE(this)} +function MF(a,b,c){var d,e,f,g,j;JE.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(M,s,-1,this.u+1,1);this.B=y(M,s,-1,this.u+1,1);this.y=y(M,s,-1,this.u+1,1);this.e=y(M,s,-1,this.u+1,1);this.d=y(Yt,m,1,this.u+1,0);this.K=y(EE,m,-1,this.u+1,1);this.N=y(EE,m,-1,this.u+1,1);this.p=y(Yt,m,1,this.u+1,0);this.I=y(M,s,-1,this.v+1,1);this.J=y(M,s,-1,this.v+1,1);this.t=y(M,s,-1,this.v+1,1);this.f=y(Yt,m,1,this.v+1,0);this.C=y(M,s,-1,this.v+1,1);this.r=Mt([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}EF(this);GE(this)} +function sE(a){var b;pI(this);this.o=a.o;this.u=a.u;this.v=a.v;this.z=a.z;this.c=y(M,s,-1,this.u+1,1);MH(a.c,this.c,this.u+1);this.B=y(M,s,-1,this.u+1,1);MH(a.B,this.B,this.u+1);this.y=y(M,s,-1,this.u+1,1);MH(a.y,this.y,this.u+1);this.e=y(M,s,-1,this.u+1,1);MH(a.e,this.e,this.u+1);this.d=y(Yt,m,1,this.u+1,0);MH(a.d,this.d,this.u+1);this.K=y(EE,m,-1,this.u+1,1);MH(a.K,this.K,this.u+1);this.N=y(EE,m,-1,this.u+1,1);MH(a.N,this.N,this.u+1);this.p=y(Yt,m,1,this.u+1,0);MH(a.p,this.p,this.u+1);this.I=y(M, +s,-1,this.v+1,1);MH(a.I,this.I,this.v+1);this.J=y(M,s,-1,this.v+1,1);MH(a.J,this.J,this.v+1);this.t=y(M,s,-1,this.v+1,1);MH(a.t,this.t,this.v+1);this.f=y(Yt,m,1,this.v+1,0);MH(a.f,this.f,this.v+1);this.C=y(M,s,-1,this.v+1,1);MH(a.C,this.C,this.v+1);this.r=Mt([this.z+1,2]);for(b=1;b<=this.z;++b)this.r[b][0]=a.r[b][0],this.r[b][1]=a.r[b][1];this.k=a.k} +function hG(a,b,c){var d,e,f;if(0==c)return KF(Vt(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=O(N(bF(a*Math.pow(10,c))))/Math.pow(10,c);e=l+(new 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0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,vb=o=v=r=j=void 0,Y=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=t=L=j=Y=Y=v=L=J=q=Y=L=t=ea=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ea=3;f.x&&(zE(f),wE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(VE(13*f.o.C*j)));WE(f.o,j);f.o.B&&(T(g,(eB(),lB)),FE(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(XD(),dE)[f.e[j]]),h=g,r=Et(f.K[j]-o/2),Y=Et(f.N[j]-o/2),L=t=o,GE(h,!0),HE(h,IE(h,r,Y,t,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(XD(),dE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* 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0:for(h= +0;10>h;++h)v=L-(L-Y)/10*h,E=t-(t-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));PE(g,f.o.n);o=YE(f.o.o);J=f.f[j];h=qb;null!=J&&(h=J);J=yC(f.o.o,h);L=O(N(Math.round((L+Y)/2-J/2)));q=O(N(Math.round((t+r)/2+~~(o/2)-1)));T(g,pB);QE(g,h,L,q);T(g,lB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(Y+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(t))),E[2]=O(N(Math.round(Y- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,GE(o,!0),HE(o,XE(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-Y)/10*h,E=t-(t-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(t))),O(N(Math.round(Y))),O(N(Math.round(r))))}}D=y(xE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];PE(g,f.o.n);o=YE(f.o.o);J=y(Ht,m,1,f.u+1,0);Y=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(ZE,m,100,f.u+1,0);t=2;1!=f.o.C&&(t=O(N(VE(2*f.o.C))));for(j=1;j<=f.u;++j)h=$E(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=yC(f.o.o,h),n[j]=aF(f,t,j,Y[j],Y[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,vb=l,f.o.Lb&& +0<f.y[j]&&(vb+=Vb,1<f.y[j]&&(vb+=f.y[j])),v=l,0!=f.B[j]&&(1<Pj(f.B[j])&&(v+=Pj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+vb+v+l:h=v+vb+l+h,E||(q=h),J[j]=h,q=yC(f.o.o,q),v=yC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=aF(f,t,j,q,v,o,L),L=v.d+t+1,q=v.e+o+t,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(XD(),dE)[f.e[j]]),UB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(XD(),dE)[f.e[j]]):T(g,(eB(),lB)):T(g,(XD(),aE)[f.c[j]]),QE(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],L=O(N(VE(f.K[j]-q/2))),q=O(N(VE(f.N[j]+~~(o/2)-1))), +T(g,(eB(),pB)),QE(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(eB(),mB):(eB(),sB)),0<f.E&&106!=f.o.d&&(v=n[f.E],FE(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(VE(f.K[h]+q))),E[1]=O(N(VE(f.K[o]+q))),v[0]=O(N(VE(f.N[h]-J))),v[1]=O(N(VE(f.N[o]-J))),E[3]=O(N(VE(f.K[h]-q))),E[2]=O(N(VE(f.K[o]-q))),v[3]=O(N(VE(f.N[h]+J))),v[2]=O(N(VE(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(GE(ea,!1),HE(ea,XE(ea,j,Q,5,!0)))),106==f.o.d&&bF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(eB(),mB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],FE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(eB(),jB)),U(e,c-1,0,c-1,b-1)):(T(e,uB(ZD)),U(e,c-1,0,c-1,b-1),T(e,ZD),U(e,c-2,0,c-2,b-1),T(e,$D),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(eB(),pB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new HB(Wb,0,13),a.X=new xC(a.U),null!=a.cb&&(d=yC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(eB(),lB)),PE(e,a.U),QE(e,a.cb,c,b)));RE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function NE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Et(c+a*Math.sin(j)),n[f]=Et(d+a*Math.cos(j));f=e+1;b.o&&(GE(b,!1),HE(b,XE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Et(c+(a-3)*Math.sin(j)),n[f]=Et(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function cF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,ZD);UB(d,0,0,b,c);a.pb?(T(d,(eB(),jB)),c=14*(a.Z+a.T),FE(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,uB(ZD)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,$D),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)EE(a,d,b,1),EE(a,d,b,2);a.d=c;RE(a.Vb,a.Rb,0,0)}} +function KE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);JE(a,b,c+o-j,f,d-4-j-1,e,h)} +function dF(a,b,c){var d,e,f,g,j,h;eF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=fF(b);b=new DD(b,j,!0);e=l;for(d=1;5>=d;++d)e=gF(b,j);d=hF(iD(io(e.substr(0,3)),10)).b;g=hF(iD(io(e.substr(3,3)),10)).b;gF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=gF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new iF(a,f)}wE(a,1,d,1);wE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new iF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",RD(a),!1;null!=a.j&&a.$&&jF(a.$,a.j,!0);null!=a.k&& +a.$&&jF(a.$,a.k,!1);j=kF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new lF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];wE(a,1,j,0)}c&&RD(a);return!0}function Kr(a,b){a.lb=!0;a.K=b}function WE(a,b){100>b&&(!fE[b]&&(fE[b]=new HB(Wb,0,b)),!hE[b]&&Bt(hE,b,new xC(fE[b])),a.n=fE[b],a.o=hE[b])} +function Or(a,b){var c,d;if(0==b)return!1;tE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:BE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;mF(a,nF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new dw("Cannot redo. Index is out of range.");if(!d.b.d)throw new dw(Zb); +d.b=d.b.d;mF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Uu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Kr(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=oF(d),pF(a,d,!1,!0),null!=a.tb&&FD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Uu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Kr(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=oF(d),pF(a,d,!1,!0),null!=a.tb&&FD(a.tb,null));break;case 101:a.Mb&&qF(a.Mb);a.Mb=new rF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new sF(a):a.Eb.hc.d.hb?tF(a.Eb.hc.d):uF(a.Eb);break;case 114:a.c&& +qF(a.c);a.c=new rF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,vF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=wF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(xE,m,-1,4,1);yE(a.$,d);a.nb=!0;a.$=new lE(a.$);d=Et(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;xF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,yF(a.$,a.$.E),a.$.E=0,uE(a)):0<a.$.F&&(a.nb=!0,zF(a.$,a.$.F),a.$.F=0,uE(a));AF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new nC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new fC(c),lC(j,g),g.d=c,yA(g.e,a);uz(a,j);a.F=j}mC(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(qF(a.p),a.p=null);0==a.$.E&&(a.p=new rF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,uE(a)),18==a.e&&(d=lo((Lr(),Mr).hc.b.pb,dh),BF(a.$,a.$.E,d),uE(a)),AF(a.$))}RD(a);return!0} +function gr(a){var b,c,d;d=pE(a);c=l;if(a.Gb){var e,f,g;g=it([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)wF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(CF(g[1][0],3)+CF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+DF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+DF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new EF(a,a.gb,a.vb)),c=DF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function FF(a,b,c,d){var e;e=c;var f=d,g,j;(g=GF(b),j=0!=(b.f&2),g||j)?(a.Gb?mC((!a.x&&(a.x=DE(a,!0)),a.x),a,e,f):mC((!a.w&&(a.w=DE(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=HF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=TE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",RD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",RD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Or(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)yF(a.$,a.$.E),a.$.E=0,uE(a);else{if(106==a.d)return!0;if(108==a.d)IF(a.$,a.$.E,0),uE(a);else if(157==a.d)IF(a.$,a.$.E,1),uE(a);else if(158==a.d)IF(a.$,a.$.E,-1),uE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):uE(a);else if(206<=a.d&&229>=a.d)a.P=2,JF(a.$),uE(a);else if(230==a.d)a.P=3,uE(a);else if(233<=a.d&&262>a.d)KF(a.$,!1),uE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;BF(a.$,a.$.E,lo(a.Eb.f.hc.b.pb,dh));a.$.n=!0;uE(a)}else if(105==a.d)LF(a.$),uE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=lo((Lr(),Mr).hc.b.pb,dh),1>d.length&&(d=Nc),BF(a.$,a.$.E, +d)),uE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,JF(a.$),uE(a);else if(0<a.$.F)if(104==a.d)zF(a.$,a.$.F),a.$.F=0,uE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Kr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;yF(d,c);d.b[c]=0}a.$.F=0;uE(a)}else if(201==a.d)MF(a.$,a.$.F),uE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),uE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,uE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,uE(a);else if(206<=a.d&&229>=a.d)a.P=2,JF(a.$),uE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=lo(a.Eb.f.hc.b.pb,dh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;uE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new CE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(NF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,JF(a.$)):300<a.d?(NF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=lo((Lr(),Mr).hc.b.pb,dh),1>d.length&&(d=Nc),BF(a.$,1,d))):230==a.d?OF(a,null,!0):233<=a.d&&262>a.d?(NF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,KF(a.$,!0)):VC();uE(a)}else e=!1;e&&(AF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,RD(a))}return e} +function PF(a,b,c,d){var e,f;if(a.A||!a.ib||GF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=QF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)yF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],W(b,0),zF(b,e),0<QF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Kr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;W(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<QF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Kr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(HF(b)||GF(b))sE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(xE,m,-1,4,1);yE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;tE(a);a.nb=!0;RD(a);a.Tb=c;a.Ub=d;return!0} +function RF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||GF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((XD(),eE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;SF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(SF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;tE(a);a.nb=!0;RD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function TF(a){if(a.A)return!0;a.jb&&(a.jb=!1,uE(a));a.lb=!1;a.Q=nh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=QF(b,b.u),6>b.A[c]&&(UF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),yF(b,b.u));b.D=!1;uE(a)}else a:{var b=a.$,e,f;c=QF(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Kr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Kr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(VE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(VE((b.N[b.G]+b.N[c])/2))))}}AE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,nF(b),b.b.d=c),uE(a),a.s=!1)}else 5==a.P&&(AE(a.$),uE(a));0<a.P&&(a.E=!1,tE(a),a.nb=!0,AF(a.$),VF(a.$),RD(a),a.P=0,a.i=!1);if(eE&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,tE(a),a.nb=!0,RD(a);return!0}function tE(a){a.mb=!1;a.ob=!1;a.nb=!1} +function SF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,FD(a.sb,K(WF,m,127,[new S(a.f),new S(b)]))} +function XF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Lf)?a.Gb=!1:-1<b.indexOf(ig)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Gf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Pf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,wE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)YF(a.gb[d]),zE(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(Zf)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(pd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++TE;c&&RD(a)} +function RD(a){var 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+gI(r[2],d[2],r[3],d[3]),d=gI(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function W(a,b){var c,d,e,f,g,j,h,n;NF(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=hI(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(xE,m,-1,2,1);iI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==QF(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Kr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];UF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&MF(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(VE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(VE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function KF(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.E=a.u-2,W(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&IF(a,a.E,1),W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,IF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)W(a,0),a.E= +a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];yF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)NF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)UF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];xF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];yF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];UF(a);a.I[a.v]=n;a.J[a.v]=c+d;xF(a);b&&(yF(a,n),zE(a))}c=4}jI(a,c);a.E=a.G;b&& +(a.E=0)} +function iI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function JF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])kI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,kI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Kr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[hI(a,a.E,a.H[a.E][d])],2<d||1!=b){Kr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(xE,m,-1,2,1);iI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)NF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)NF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)NF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)UF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[hI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[hI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(VE((a.K[b]+a.K[e])/2))),a.O[c]=O(N(VE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;UF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(VE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(VE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(UF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(VE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(VE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(UF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(VE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(VE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(yF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&jI(a,j);-1<n&&(a.E=n)} +function kI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)NF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function jI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=QF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function hI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function lI(a,b,c){var d,e,f,g;e=nh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(mu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)mu(c[d])&&!au(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)gu(c[d],e)&&(b[d]=g,c[d]=nh,++f);if(f==a.u)break}return g==a.u} +function zE(a){var b,c,d;b=y(xE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{yE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;AE(a)}} +function yE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function IF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=mI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Kr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Kr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Kr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Kr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Kr(a.o,"Charge change not possible on the halogen !");break;case 18:Kr(a.o, +"Use X button to change charge on the X atom !")}} +function kF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&yF(a,c);zE(a);Kr(a.o,"Smaller part(s) removed !");return 1} +function QF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function VF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];AF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),AF(a));4==a.t[d]&&(a.t[d]=1)}} +function gI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function xF(a){var b;nI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);AE(a);AF(a)} +function NF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),BH(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),BH(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),BH(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),BH(a.e,b,a.e.length),a.e=b,b=y(Ht,m,1,c,0),BH(a.d,b,a.d.length),a.d=b,b=y(Ht,m,1,c,0),BH(a.p,b,a.p.length),a.p=b,b=y(xE,m,-1,c,1),BH(a.K,b,a.K.length),a.K=b,b=y(xE,m,-1,c,1),BH(a.N,b,a.N.length),a.N=b,b=it([c,7]),BH(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),BH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function aF(a,b,c,d,e,f,g){var j;j=O(N(VE(a.K[c]-d/2)));g||(j-=e-d);a=O(N(VE(a.N[c]-~~(f/2))));return new dA(j-1-b,a-b,e+1+2*b,f+2*b)} +function UF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),BH(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),BH(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),BH(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),BH(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),BH(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),BH(a.O,c,a.O.length),a.O=c,b=y(Ht,m,1,b,0),BH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function DF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(XD(),aa);j+="JME 2013-10-12 "+new PH+"\n \n";j+=CF(a.u,3)+CF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=$F(0.055999999999999994*(a.K[e]-c),10,4)+$F(0.055999999999999994*(g-a.N[e]),10,4)+$F(0,10,4);h=$E(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+CF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=CF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:oI(a,e)&&(g=2),c=CF(a.I[e],3)+CF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=CF(a.J[e],3)+CF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=CF(a.J[e],3)+CF(a.I[e],3)),j+=c+CF(g,3)+CF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+CF(e,4)+CF(a.B[e],4)+aa);return j+"M END\n"} +function bG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,Q,vb,Y,L,ea,Lc,pg,zb,Ud,Vd,Wd,Za,Mc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);zb=y(M,s,-1,a.u+1,1);v=y(pI,m,-1,a.u+1,2);D=y(pI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;kF(a,!0);pg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){pg=!1;break}if(a.o.t&&pg){qI(a);VF(a);rI(a,D);sI(a,v,D);var Ib,Ad,qf,ec,He,Bd,Cd,jb,xJ,be,w,ya,bn,cn,jt,wf,Pa,dn,en,Pc,fn;Ib=y(M,s,-1,a.u+1,1);Ad=y(M,s,-1,a.u+1,1);jb=y(tI,m,-1,a.u+1,3);var kt=a.u,gn, +Eh,lt,Bg,Qj,Oe,xf;Qj=y(tI,m,-1,kt+2,3);Oe=y(M,s,-1,100,1);xf=5;Bg=0;Oe[0]=3;Qj[1]=ph;Qj[2]=qh;lt=2;if(!(3>kt))for(;xf<Oe[Bg]*Oe[Bg];){Eh=0;for(gn=!0;gn&&Eh<=Bg&&xf>=Oe[Eh]*Oe[Eh];)0==xf%Oe[Eh]?gn=!1:++Eh;if(gn){Qj[++lt]=ju(xf);if(lt>=kt)break;Bg<Oe.length-1&&(++Bg,Oe[Bg]=xf)}xf+=2}for(w=1;w<=a.u;++w){for(ya=en=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(en*=a.i[ya]);dn=a.c[w];18==dn&&(fn=a.p[w],Bd=fn.charCodeAt(0)-65+1,Cd=0,1<fn.length&&(Cd=fn.charCodeAt(1)-97),0>Bd&&(Bd=0),0>Cd&&(Cd=0),dn=28*Bd+Cd); +wf=0;-2>a.B[w]?wf=1:-2==a.B[w]?wf=2:-1==a.B[w]?wf=3:1==a.B[w]?wf=4:2==a.B[w]?wf=5:2<a.B[w]&&(wf=6);Pc=1;jb[w]=ju(en);Pc*=126;jb[w]=eu(jb[w],ju(a.y[w]*Pc));Pc*=7;jb[w]=eu(jb[w],ju(wf*Pc));Pc*=7;jb[w]=eu(jb[w],ju(dn*Pc));Pc*=783;jb[w]=eu(jb[w],ju(a.A[w]*Pc))}for(He=0;!lI(a,Ib,jb);){jt=!1;for(w=1;w<=a.u;++w)Ib[w]!=Ad[w]&&(Ad[w]=Ib[w],jt=!0);if(jt){for(w=1;w<=a.u;++w){jb[w]=oh;for(ya=1;ya<=a.A[w];++ya)jb[w]=nu(jb[w],Qj[Ib[a.H[w][ya]]])}He=0}else if(0<He){for(w=1;w<=a.u;++w)jb[w]=oh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){jb[w]=ph;break a}}else{for(w=1;w<=a.u;++w){jb[w]=oh;for(ya=1;ya<=a.A[w];++ya)qf=a.H[w][ya],jb[w]=nu(jb[w],ju(a.c[qf]*a.i[hI(a,w,qf)]))}He=1}lI(a,Ib,jb);for(w=1;w<=a.u;++w)jb[w]=ju(Ad[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)Ad[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(Ad[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];Ad[w]=Ad[Pa];Ad[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(be=a.I[w],a.I[w]=a.J[w],a.J[w]=be,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){cn=bn= +a.u;ec=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<bn?(bn=a.I[ya],cn=a.J[ya],ec=ya):a.I[ya]==bn&&a.J[ya]<cn&&(cn=a.J[ya],ec=ya);be=a.I[w];a.I[w]=a.I[ec];a.I[ec]=be;be=a.J[w];a.J[w]=a.J[ec];a.J[ec]=be;be=a.t[w];a.t[w]=a.t[ec];a.t[ec]=be;be=a.C[w];a.C[w]=a.C[ec];a.C[ec]=be;xJ=a.f[w];a.f[w]=a.f[ec];a.f[ec]=xJ}xF(a);AF(a);rI(a,D);sI(a,v,D)}else{rI(a,D);a.i=y(M,s,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(M,s,-1,a.u+1,1);Mc=1;a.b[1]=1;for(Y=0;;){L=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Lc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Lc=!1;break}Lc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Mc==a.u)break;c=n[Y--]}else if(1==L)zb[o[1]]=c,c=o[1],a.b[c]=++Mc;else{n[++Y]=c;e=0;for(t=1;t<=L;++t)if(h=hI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=L;++t)if(h=hI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Mc}}zb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(pI,m,-1,a.u+1,2);Ud=y(pI,m,-1,a.u+1,2);f=Mc=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(zb[c]=f);b[++Mc]=c;for(a.b[c]=0;;){L=e=0;vb=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<vb&&(e=g,vb=a.b[g]))}if(0==e){if(0==Y)break a;Ud[c]=!0;c=n[Y--]}else break}f=c;c=e;1<L&&(n[++Y]=f,Q[e]=!0)}Vd=y(M,s,-1,a.v+1,1);Wd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var zJ=zb,GN=ea,mt,AJ,Fh,Pe,nt,ot,Ma,Rj,pt;Fh=y(M,s,-1,a.u+1,1);for(Ma=1;Ma<=a.u;++Ma)Fh[b[Ma]]=Ma;nt=y(pI,m,-1, +a.v+1,2);for(Ma=1;Ma<=a.u;++Ma)mt=b[Ma],AJ=zJ[mt],Pe=hI(a,mt,AJ),0!=Pe&&(uI(a,Pe,Fh,Vd,D),nt[Pe]=!0);for(Ma=1;Ma<=a.v;++Ma)nt[Ma]||uI(a,Ma,Fh,Vd,D);Ma=1;a:for(;Ma<=a.u;++Ma)if(!(2>a.A[Ma]||4<a.A[Ma])){ot=pt=0;for(Rj=1;Rj<=a.A[Ma];++Rj){Pe=hI(a,Ma,a.H[Ma][Rj]);if(5==a.i[Pe])continue a;1==a.t[Pe]&&0!=vI(a,Pe,Ma)&&++pt;2==a.t[Pe]&&(ot=a.H[Ma][Rj])}if(0!=pt)if(0<ot){var ja=a,CJ=Ma,yf=Fh,$c=Wd,uc=void 0,Sj=void 0,Qc=void 0,Qe=void 0,Rc=void 0,hn=void 0,jn=void 0,kn=void 0,ce=void 0,ad=void 0,bd=void 0, +qt=void 0,Tj=void 0,de=void 0,Uj=void 0,Re=void 0,Vj=void 0,rt=void 0,Wj=void 0,Se=void 0,DJ=void 0,zf=void 0,EJ=void 0,st=void 0,Xj=void 0,Af=void 0,bd=1,Sj=CJ,uc=y(M,s,-1,ja.u+1,1);for(uc[1]=CJ;;){qt=!1;for(ad=1;ad<=ja.A[Sj];++ad)if(Qc=ja.H[Sj][ad],!(Qc==uc[1]||Qc==uc[bd-1]))if(Qe=hI(ja,Sj,Qc),2==ja.t[Qe]&&5!=ja.i[Qe]){Sj=uc[++bd]=Qc;qt=!0;break}if(!qt)break}if(!(0==bd%2||2>ja.A[uc[bd]]||3<ja.A[uc[bd]])){Af=uc[1];Rc=uc[~~((bd+1)/2)];ce=uc[bd];zf=Se=Re=de=0;st=rt=!1;for(ad=1;ad<=ja.A[Af];++ad)Qc= +ja.H[Af][ad],Qe=hI(ja,Af,Qc),1!=ja.t[Qe]||5==ja.i[Qe]||(0==de?de=Qc:Re=Qc);0<yf[Re]&&yf[de]>yf[Re]&&(hn=de,de=Re,Re=hn);Tj=de;0==de&&(Tj=Re,rt=!0);for(ad=1;ad<=ja.A[ce];++ad)Qc=ja.H[ce][ad],Qe=hI(ja,ce,Qc),1!=ja.t[Qe]||5==ja.i[Qe]||(0==Se?Se=Qc:zf=Qc);0<yf[zf]&&yf[Se]>yf[zf]&&(hn=Se,Se=zf,zf=hn);Wj=Se;0==Se&&(Wj=zf,st=!0);Uj=vI(ja,hI(ja,Af,de),Af);Vj=vI(ja,hI(ja,Af,Re),Af);DJ=vI(ja,hI(ja,ce,Se),ce);EJ=vI(ja,hI(ja,ce,zf),ce);1<(0>Uj+Vj?-(Uj+Vj):Uj+Vj)||0!=DJ||0!=EJ?Kr(ja.o,"Bad stereoinfo on allene !"): +(jn=ja.K[uc[bd-1]]-ja.K[ce],kn=ja.N[uc[bd-1]]-ja.N[ce],Xj=Math.sqrt(jn*jn+kn*kn),0.001>Xj&&(Xj=0.001),0<(ja.N[Wj]-ja.N[uc[bd-1]])*(jn/Xj)-(ja.K[Wj]-ja.K[uc[bd-1]])*(kn/Xj)?$c[Rc]=1:$c[Rc]=-1,rt&&($c[Rc]*=-1),st&&($c[Rc]*=-1),Tj==de&&0>Uj&&($c[Rc]*=-1),Tj==Re&&0>Vj&&($c[Rc]*=-1),yf[Tj]>yf[Wj]&&($c[Rc]*=-1))}}else b:{var vc=a,wc=Ma,HN=zJ,IN=Fh,JN=r,KN=q,LN=GN,ln=Wd,mn=void 0,cd=void 0,tt=void 0,Gh=void 0,Ca=void 0,Hh=void 0,Ed=void 0,Yj=void 0,ee=void 0,Sb=void 0,ha=void 0,Kb=void 0,Te=void 0,nn=void 0, +dd=void 0,na=void 0,on=void 0,Kb=y(M,s,-1,4,1),nn=y(M,s,-1,4,1),Ih=vc,fe=wc,FJ=IN,ut=HN,GJ=JN,HJ=KN,MN=LN,Lb=Kb,Zj=void 0,ed=void 0,pn=void 0,qn=void 0,vt=void 0,$j=void 0,$j=-1;0<ut[fe]&&(Lb[++$j]=ut[fe]);for(ed=1;ed<=MN;++ed)GJ[ed]==fe&&(Lb[++$j]=HJ[ed]),HJ[ed]==fe&&(Lb[++$j]=GJ[ed]);for(ed=$j+1;ed<Ih.A[fe];++ed){vt=Ih.u+1;pn=1;c:for(;pn<=Ih.A[fe];++pn){Zj=Ih.H[fe][pn];for(qn=0;qn<ed;++qn)if(Zj==Lb[qn])continue c;FJ[Zj]<vt&&(vt=FJ[Zj],Lb[ed]=Zj)}}0==ut[fe]&&0<Ih.y[fe]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]= +Lb[0],Lb[0]=-1):0<Ih.y[fe]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ca=Yj=Hh=Gh=on=Ed=Sb=0;4>Ca;++Ca)0>=Kb[Ca]||(mn=hI(vc,wc,Kb[Ca]),nn[Ca]=vI(vc,mn,wc),0<nn[Ca]?(++Sb,on=Kb[Ca],Hh=Kb[Ca]):0>nn[Ca]?(++Ed,Gh=Kb[Ca],Hh=Kb[Ca]):Yj=Kb[Ca]);ee=Sb+Ed;na=y(M,s,-1,4,1);dd=0;if(3==vc.A[wc]){if(1==Sb&&1==Ed||3==ee&&0<Sb&&0<Ed){Kr(vc.o,"Error in C3H stereospecification !");break b}Te=Kb[0];1==ee?Te=Hh:2==ee&&(Te=Yj);ha=fI(vc,wc,Te,Kb);na[0]=Hh;na[1]=-1;na[2]=ha[2];na[3]=ha[1];0<Sb?dd=1:dd=-1}else if(4==vc.A[wc])if(1== +ee)ha=fI(vc,wc,Hh,Kb),na[0]=ha[0],na[1]=ha[3],na[2]=ha[2],na[3]=ha[1],0<Sb?dd=1:dd=-1;else{Te=Kb[0];1<Yj&&(Te=Yj);1==Sb?Te=on:1==Ed&&(Te=Gh);ha=fI(vc,wc,Te,Kb);cd=y(M,s,-1,4,1);for(Ca=0;4>Ca;++Ca)mn=hI(vc,wc,ha[Ca]),cd[Ca]=vI(vc,mn,wc);if(4==ee){if(0==Sb||0==Ed){Kr(vc.o,"Error in C4 stereospecification !");break b}if(1==Sb||1==Ed)na[0]=ha[0],na[1]=ha[3],na[2]=ha[2],na[3]=ha[1],dd=cd[0];else{for(Ca=0;4>Ca;++Ca)-1==cd[Ca]&&(cd[Ca]=0);ee=2}}else if(3==ee)if(3==Sb||3==Ed)na[0]=ha[0],na[1]=ha[3],na[2]= +ha[2],na[3]=ha[1],0<Sb?dd=-1:dd=1;else{1==Sb?Sb=tt=1:Ed=tt=-1;for(Ca=0;4>Ca;++Ca)cd[Ca]==tt&&(cd[Ca]=0);ee=2}if(2==ee)if(1==Sb&&1==Ed)ha[1]==Gh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==Gh&&(ha[2]=ha[3]),na[0]=on,na[1]=Gh,na[2]=ha[2],na[3]=ha[1],dd=1;else{if(cd[0]==cd[1]||cd[1]==cd[2]){Kr(vc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=cd[0]?(na[0]=ha[0],na[1]=ha[2],na[2]=ha[1],na[3]=ha[3]):(na[0]=ha[1],na[1]=ha[3],na[2]=ha[2],na[3]=ha[0]);1<Sb?dd=1:dd=-1}}var $=na,ak=Kb,rb=void 0;ak[0]==$[1]?(rb= +$[0],$[0]=$[1],$[1]=rb,rb=$[2],$[2]=$[3],$[3]=rb):ak[0]==$[2]?(rb=$[2],$[2]=$[0],$[0]=rb,rb=$[1],$[1]=$[3],$[3]=rb):ak[0]==$[3]&&(rb=$[3],$[3]=$[0],$[0]=rb,rb=$[1],$[1]=$[2],$[2]=rb);ak[1]==$[2]?(rb=$[1],$[1]=$[2],$[2]=rb,rb=$[2],$[2]=$[3],$[3]=rb):ak[1]==$[3]&&(rb=$[1],$[1]=$[3],$[3]=rb,rb=$[2],$[2]=$[3],$[3]=rb);na[2]==Kb[2]?ln[wc]=1:na[2]==Kb[3]?ln[wc]=-1:Kr(vc.o,"Error in stereoprocessing ! - t30");ln[wc]*=dd}}}Za=new AH;j=y(M,s,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t]; +Q[c]&&(Za.b.b+=ua);0<zb[t]&&wI(a,c,zb[c],Za,Vd);var Jh=v[c],Mb=void 0,bk=void 0,Kh=void 0,V=void 0,V=Nc,Mb=!1;0!=a.B[c]&&(Mb=!0);0!=Wd[c]&&(Mb=!0);Kh=-1;for(bk=1;bk<=a.z;++bk)if(a.r[bk][0]==c){Kh=a.r[bk][1];break}-1<Kh&&(Mb=!0);a.o.Ob&&0<a.e[c]&&(Mb=!0,Kh=1);switch(a.c[c]){case 2:V=yb;break;case 3:Jh?V="c":V=Cb;break;case 4:Jh?(V=Hf,0<a.y[c]&&(Mb=!0)):V=fc;break;case 5:Jh?V="o":V=mc;break;case 7:Jh?(V="p",0<a.y[c]&&(Mb=!0)):V=oc;break;case 8:Jh?V=tg:V=Cc;break;case 13:Jh?V=wg:V=Ec;Mb=!0;break;case 6:V= +Fc;Mb=!0;break;case 9:V=Qb;break;case 10:V=Gb;break;case 11:V=Bb;break;case 12:V=Xb;break;case 1:V=Vb;Mb=!0;break;case 19:V=pc;Mb=!0;break;case 20:V=qc;Mb=!0;break;case 21:V=rc;Mb=!0;break;case 22:V=sc;Mb=!0;break;case 18:Mb=!0,V=a.p[c],(H(V,wa)||H(V,Xc)||H(V,tb))&&(Mb=!1)}Mb&&(V=Oc+V,1==Wd[c]?V+=sb:-1==Wd[c]&&(V+="@@"),1==a.y[c]?V+=Vb:1<a.y[c]&&(V+=Vb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<Pj(a.B[c])&&(V+=Pj(a.B[c]))),-1<Kh&&(V+=kb+Kh),V+=Uc);zn(Za.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&wI(a,r[E],q[E],Za,Vd),9<E&&(Za.b.b+="%"),yn(Za,l+(new S(E)).b);Ud[c]&&(Za.b.b+=va)}return Za.b.b}function aG(a){a=new lE(a);xF(a);return a} +function yF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)BE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function zF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&yF(a,c);0==a.A[d]&&yF(a,d)} +function qI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=hI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&yF(a,c)}}}function nI(a){var b;b=a.c.length;a.H=it([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function sI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(pI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[hI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(tb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(pI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(pI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:oI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(pI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function AE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(VE((a.K[b]+a.K[c])/2))),a.O[d]=O(N(VE((a.N[b]+a.N[c])/2)))}function rI(a,b){var c;for(c=1;c<=a.v;++c)bF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function $E(a,b){var c;c=(XD(),cE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function oI(a,b){return 2==a.t[b]?!0:!1}function bF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function LF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=it([b+5,2]),BH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function vF(a){var b;a.z=0;a.s=0;bG(a);for(b=1;b<=a.u;++b)a.E=b,LF(a);a.E=0} +function wF(a){var b,c;b=y(xE,m,-1,4,1);yE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function sE(a,b){var c,d,e,f,g,j,h,n;c=y(xE,m,-1,4,1);yE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;yE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function YF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function BF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Oc)&&uH(c,Uc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Vb);g=Oj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=jo(c,d+1);try{a.o.z=iD(j,10)}catch(h){if(h=Vi(h),A(h,124))a.o.z=0;else throw h;}a.E=b;LF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Cb)?3:H(d,yb)?2:H(d,fc)?4:H(d,mc)?5:H(d,oc)?7:H(d,Cc)?8:H(d,Qb)?9:H(d,Gb)?10:H(d,Bb)?11:H(d,Xb)?12:H(d,Vb)?1:H(d,Ec)?13:H(d,Fc)?6:H(d,pc)?19:H(d,qc)?20:H(d,rc)?21:H(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=fH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=fH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=fH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=fH(c,g++);for(;45==e;)--d,e=fH(c,g++)}a.B[b]=d}}} +function jF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new ED(b);try{for(;b.k=xD(b,b.b),b.k<b.j;)d=hF(iD(AD(b),10)).b,c=e=hF(iD(AD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Vi(f),A(f,124))wn(f);else throw f;}}function wI(a,b,c,d,e){b=hI(a,b,c);5!=a.i[b]&&oI(a,b)?d.b.b+=ob:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=qb,a=a.f[b],null!=a&&(e=a),zn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Tc)} +function MF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Kr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Kr(a.o,"Stereomarking allowed only on single and double bonds!")} +function uI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=hI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=hI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=hI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=hI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))Kr(a.o,"Not unique E/Z geometry !");else{j=hI(a,b,e);f=hI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=hI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function mI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=hI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(oI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function vI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function AF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=mI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function CE(a){eI(this);this.o=a;this.z=this.v=this.u=0} +function iF(a,b){var c,d,e,f,g,j,h;CE.call(this,a);f=l;j=fF(b);if(null!=j){h=new DD(b,j,!0);for(e=1;4>=e;++e)f=gF(h,j);g=hF(iD(io(f.substr(0,3)),10)).b;c=hF(iD(io(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)NF(this),f=gF(h,j),this.K[e]=(new rH(oH(io(f.substr(0,10))))).b,this.N[e]=-(new rH(oH(io(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=io(f.substr(31,d-31)),BF(this,e,d),62<=f.length&&(f=io(f.substr(60,3)),0<f.length&&(f=hF(iD(f,10)).b,0<f&&(this.E=e,a.z=f,LF(this),this.E=0)));for(e=1;e<=c;++e)UF(this), +f=gF(h,j),this.I[e]=hF(iD(io(f.substr(0,3)),10)).b,this.J[e]=hF(iD(io(f.substr(3,3)),10)).b,g=hF(iD(io(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=hF(iD(io(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);nI(this);YF(this);zE(this);for(xF(this);(h.k=xD(h,h.b),h.k<h.j)&&!(null==(f=AD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new CD(f);AD(g);AD(g);j=hF(iD(AD(g),10)).b; +for(e=1;e<=j;++e)c=hF(iD(AD(g),10)).b,this.B[c]=hF(iD(AD(g),10)).b}if(0==f.indexOf("M APO")){g=new CD(f);AD(g);AD(g);j=hF(iD(AD(g),10)).b;for(e=1;e<=j;++e)c=hF(iD(AD(g),10)).b,f=hF(iD(AD(g),10)).b,this.E=c,W(this,0),BF(this,this.u,pc+f),this.E=0}}qI(this);xF(this)}} +function eG(a,b){var c,d,e,f,g;CE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));uH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new CD(b);d=hF(iD(AD(f),10)).b;e=hF(iD(AD(f),10)).b;for(c=1;c<=d;++c)g=AD(f),NF(this),BF(this,this.u,g),this.K[c]=(new rH(oH(AD(f)))).b,this.N[c]=-(new rH(oH(AD(f)))).b;for(c=1;c<=e;++c)if(UF(this),this.I[c]=hF(iD(AD(f),10)).b,this.J[c]=hF(iD(AD(f),10)).b,this.t[c]=hF(iD(AD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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104:W(b,EM);Y(b,h+7,g+7,h+a.Y-7,g+a.Y-7);Y(b,h+8,g+7,h+a.Y-6,g+a.Y-7);Y(b,h+7,g+a.Y-7,h+a.Y-7,g+7);Y(b,h+8,g+a.Y-7,h+a.Y-6,g+7);W(b,DM);break;case 105:a.Nb?(W(b,IM),Y(b,h+11,g+5,h+9,g+9),Y(b,h+9,g+9,h+4,g+9),Y(b,h+4,g+9,h+8,g+12),Y(b, +h+8,g+12,h+6,g+18),Y(b,h+6,g+18,h+11,g+15),Y(b,h+12,g+5,h+14,g+9),Y(b,h+14,g+9,h+19,g+9),Y(b,h+19,g+9,h+15,g+12),Y(b,h+15,g+12,h+17,g+18),Y(b,h+17,g+18,h+12,g+15),W(b,DM)):SP(a,b,h,g,Rc);break;case 114:W(b,KM);f=a.Y-8;d=h+~~((a.Y-f)/2);c=g+~~((a.Y-f)/2);mN(b,d,c,f,f);W(b,DM);TP(a,b,h,g,xM,Do);break;case 201:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2)+2);Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2)-2);Y(b,h+a.Y-c,g+~~(a.Y/2)+2,h+a.Y-c,g+~~(a.Y/2)-2);break;case 202:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));break; +case 203:Y(b,h+c,g+~~(a.Y/2)-2,h+a.Y-c,g+~~(a.Y/2)-2);Y(b,h+c,g+~~(a.Y/2)+2,h+a.Y-c,g+~~(a.Y/2)+2);break;case 204:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));Y(b,h+c,g+~~(a.Y/2)-3,h+a.Y-c,g+~~(a.Y/2)-3);Y(b,h+c,g+~~(a.Y/2)+3,h+a.Y-c,g+~~(a.Y/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:UP(a,b,h,g+2,3);break;case 207:UP(a,b,h,g,4);break;case 208:UP(a, +b,h,g,5);break;case 209:UP(a,b,h,g,1);break;case 210:UP(a,b,h,g,6);break;case 211:UP(a,b,h,g,7);break;case 212:UP(a,b,h,g,8);break;case 213:SP(a,b,h,g,$f),a.F=new BN(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Rb||1201!=f)&&null!=iP[d]&&TP(a,b,h,g,gP[d],iP[d])} +function VP(a){var b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,W(d,eP),mN(d,0,0,c,b),a.ob?(W(d,(wM(),BM)),MP(d,-1,0,c,b-1)):(W(d,fP),Y(d,0,0,c-1-2,0),W(d,MM(eP)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),WP(d,a.X),W(d,(wM(),DM)),-1!=a.J.toLowerCase().indexOf(yn)&&W(d,EM),XP(d,a.J,10,15),YP(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function ZP(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;W(d,eP);mN(d,0,0,c,b);a.ob?(W(d,(wM(),BM)),Y(d,0,b-1,c,b-1),e=$P*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(W(d,fP),Y(d,0,0,0,b-1),Y(d,0,$P*a.Y,b-1,$P*a.Y),W(d,MM(eP)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=$P+2;++b)LP(a,d,1,b);YP(a.Ub,a.Q,0,2*a.Y+a.S)}} +function aQ(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;W(e,a.t);mN(e,0,0,c,b);d=a.db?(IN(),LN):(IN(),NN);if((IN(),JN)==(IN(),JN))d==LN?e.a=Kd:e.a=Jd;d=new VL(a.eb);(e.n=d)&&d&&(e.b=Ga+d.e+Jr);for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,w=void 0,D=void 0,G=D=r=o=void 0,J=void 0,Q=void 0,tb=o=w=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=G=u=L=j=V=V=w=L=J=q=V=L=u=da=q=J=n=Q=o=w=w=G=J=void 0,D=Q=1,n=2, +da=3;f.w&&(GP(f),DP(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(bQ(13*f.n.B*j)));cQ(f.n,j);f.n.A&&(W(g,(wM(),DM)),MP(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(W(g,(cP(),jP)[f.d[j]]),h=g,r=F(f.J[j]-o/2),V=F(f.M[j]-o/2),L=u=o,NP(h,!0),OP(h,PP(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(W(g,(cP(),jP)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&& +(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(K,s,-1,4,1),r=y(K,s,-1,4,1),V[0]=F(f.J[h]+q),r[0]=F(f.M[h]-J),V[1]=F(f.J[o]+q),r[1]=F(f.M[o]-J),V[2]=F(f.J[o]-q),r[2]=F(f.M[o]+J),V[3]=F(f.J[h]-q),r[3]=F(f.M[h]+J),o=g,h=V,NP(o,!0),OP(o,dQ(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){W(g,(wM(),DM));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&W(g,(cP(),jP)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/ +D;switch(f.s[j]){case 2:10<=f.B[j]&&W(g,HM);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));W(g,DM);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)w=L-(L-V)/ +10*h,G=u-(u-r)/10*h,Y(g,N(M(Math.round(w))),N(M(Math.round(G))),N(M(Math.round(w))),N(M(Math.round(G))));WP(g,f.n.k);o=eQ(f.n.n);J=f.e[j];h=Ud;null!=J&&(h=J);J=QN(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));W(g,HM);XP(g,h,L,q);W(g,DM);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,G=y(K,s,-1,3,1),w=y(K,s,-1,3,1),G[0]=N(M(Math.round(V+q))),w[0]=N(M(Math.round(r-J))),G[1]=N(M(Math.round(L))),w[1]=N(M(Math.round(u))),G[2]=N(M(Math.round(V-q))),w[2]=N(M(Math.round(r+ +J))),o=g,h=G,r=w,NP(o,!0),OP(o,dQ(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)w=L-(L-V)/10*h,G=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(w+q*o))),N(M(Math.round(G-J*o))),N(M(Math.round(w-q*o))),N(M(Math.round(G+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(EP,m,-1,f.t+1,1);Q=y(K,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];WP(g,f.n.k); +o=eQ(f.n.n);J=y(NE,m,1,f.t+1,0);V=y(K,s,-1,f.t+1,1);r=y(K,s,-1,f.t+1,1);n=y(fQ,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(bQ(2*f.n.B))));for(j=1;j<=f.t;++j)h=gQ(f,j),(null==h||1>h.length)&&(h=Nb),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=QN(f.n.n,h),n[j]=hQ(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],G=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(G=!1),2<Q[j]&&(G=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=gg,1<f.x[j]&& +(tb+=f.x[j])),w=l,0!=f.A[j]&&(1<Cw(f.A[j])&&(w+=Cw(f.A[j])),0<f.A[j]?w+=Ob:w+=Yb),L||!G?h=h+tb+w+l:h=w+tb+l+h,G||(q=h),J[j]=h,q=QN(f.n.n,q),w=QN(f.n.n,h),V[j]=q,r[j]=w,w=n[j]=hQ(f,u,j,q,w,o,L),L=w.c+u+1,q=w.d+o+u,W(g,f.n.t),-1==f.j&&0!=f.d[j]&&W(g,(cP(),jP)[f.d[j]]),mN(g,w.c,w.d,w.b,w.a),1==f.j?0!=f.d[j]?W(g,(cP(),jP)[f.d[j]]):W(g,(wM(),DM)):W(g,(cP(),gP)[f.b[j]]),XP(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],w=r[j],L=N(M(bQ(f.J[j]-q/2))),q=N(M(bQ(f.M[j]+~~(o/2)-1))),W(g,(wM(),HM)),XP(g,ca+f.q[h][1], +L+w,q);if(0<f.D||0<f.E)if(W(g,104==f.n.c?(wM(),EM):(wM(),KM)),0<f.D&&106!=f.n.c&&(w=n[f.D],MP(g,w.c,w.d,w.b,w.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,G=y(K,s,-1,5,1),w=y(K,s,-1,5,1),G[0]=N(M(bQ(f.J[h]+q))),G[1]=N(M(bQ(f.J[o]+q))),w[0]=N(M(bQ(f.M[h]-J))),w[1]=N(M(bQ(f.M[o]-J))),G[3]=N(M(bQ(f.J[h]-q))),G[2]=N(M(bQ(f.J[o]-q))),w[3]=N(M(bQ(f.M[h]+J))),w[2]=N(M(bQ(f.M[o]+J))),G[4]=G[0],w[4]=w[0],106!=f.n.c&&(da= 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f,g,j,h,n;f=~~(a.Y/4);g=!1;h=y(K,s,-1,9,1);n=y(K,s,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=F(c+a*Math.sin(j)),n[f]=F(d+a*Math.cos(j));f=e+1;b.n&&(NP(b,!1),OP(b,dQ(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=F(c+(a-3)*Math.sin(j)),n[f]=F(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function jQ(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;W(d,eP);mN(d,0,0,b,c);a.ob?(W(d,(wM(),BM)),c=14*(a.Y+a.S),MP(d,c,0,b-c-1,2*a.Y+a.S-1)):(W(d,MM(eP)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),W(d,fP),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)LP(a,d,b,1),LP(a,d,b,2);a.c=c;YP(a.Ub,a.Qb,0,0)}} +function RP(a,b,c,d,e){var 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if(204==a.c)a.Z.s[a.Z.E]= +3,a.Z.B[a.Z.E]=0,BP(a);else if(206<=a.c&&229>=a.c)a.O=2,RQ(a.Z),BP(a);else if(107==a.c){if(!a.Db.b)return!0;d=vA(a.Db.e.gc.a.gb,Pt);a.Z.s[a.Z.E]=9;a.Z.e[a.Z.E]=d;BP(a)}else 105==a.c?(a.kb=!0,a.J=ei):e=!1;else if(0==a.ub||a.pb){if(201>=a.c)return!1;++a.ub;a.e=a.ub;a.fb[a.ub]=new JP(a);a.Z=a.fb[a.ub];a.pb=!1;202<=a.c&&204>=a.c||205==a.c?(VQ(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.i[0]=1,a.Z.i[1]=2,a.Z.v=1)):206<=a.c&& +229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,RQ(a.Z)):300<a.c?(VQ(a.Z),a.Z.b[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=vA((eD(),fD).gc.a.gb,Pt),1>d.length&&(d=vj),JQ(a.Z,1,d))):230==a.c?WQ(a,null,!0):233<=a.c&&262>a.c?(VQ(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,SQ(a.Z,!0)):oO();BP(a)}else e=!1;e&&(HQ(a.Z),a.lb=!1,a.nb=!1,a.mb=!0,AP(a))}return e} +function XQ(a,b,c,d){var 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+a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)VQ(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)bR(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&&(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f= +1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[pT(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f],1<a.s[pT(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2; +a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(K,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(bQ((a.J[b]+a.J[e])/2))),a.N[c]=N(M(bQ((a.M[b]+a.M[e])/2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]= +0;g=51;c=0;for(b=1;b<=a.t-j;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;bR(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=N(M(bQ((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2)));a.N[a.u]=N(M(bQ((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]? 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rT(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=YQ(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)}function pT(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function tT(a,b,c){var d,e,f,g;e=lu;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(sF(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)sF(c[d])&&!gF(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)mF(c[d],e)&&(b[d]=g,c[d]=lu,++f);if(f==a.t)break}return g==a.t} +function GP(a){var b,c,d;b=y(EP,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{FP(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;HP(a)}} +function FP(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function QQ(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=uT(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&dD(a.n,bf);0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?dD(a.n,cf):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?dD(a.n,Ze):3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break; +case 5:case 8:case 13:2<d?dD(a.n,$e):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:dD(a.n,af);break;case 18:dD(a.n,lj)}} +function rQ(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(K,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(K,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&FQ(a,c);GP(a);dD(a.n,Wi);return 1} +function YQ(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function cR(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];HQ(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),HQ(a));4==a.s[d]&&(a.s[d]=1)}} +function oT(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function EQ(a){var b;vT(a);b=a.s.length;a.K=y(K,s,-1,b,1);a.N=y(K,s,-1,b,1);HP(a);HQ(a)} +function VQ(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(K,s,-1,c,1),IS(a.b,b,a.b.length),a.b=b,b=y(K,s,-1,c,1),IS(a.A,b,a.A.length),a.A=b,b=y(K,s,-1,c,1),IS(a.x,b,a.x.length),a.x=b,b=y(K,s,-1,c,1),IS(a.d,b,a.d.length),a.d=b,b=y(NE,m,1,c,0),IS(a.c,b,a.c.length),a.c=b,b=y(NE,m,1,c,0),IS(a.o,b,a.o.length),a.o=b,b=y(EP,m,-1,c,1),IS(a.J,b,a.J.length),a.J=b,b=y(EP,m,-1,c,1),IS(a.M,b,a.M.length),a.M=b,b=CE([c,7]),IS(a.G,b,a.G.length),a.G=b,c=y(K,s,-1,c,1),IS(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function hQ(a,b,c,d,e,f,g){var j;j=N(M(bQ(a.J[c]-d/2)));g||(j-=e-d);a=N(M(bQ(a.M[c]-~~(f/2))));return new xL(j-1-b,a-b,e+1+2*b,f+2*b)} +function bR(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(K,s,-1,b,1),IS(a.H,c,a.H.length),a.H=c,c=y(K,s,-1,b,1),IS(a.I,c,a.I.length),a.I=c,c=y(K,s,-1,b,1),IS(a.s,c,a.s.length),a.s=c,c=y(K,s,-1,b,1),IS(a.B,c,a.B.length),a.B=c,c=y(K,s,-1,b,1),IS(a.K,c,a.K.length),a.K=c,c=y(K,s,-1,b,1),IS(a.N,c,a.N.length),a.N=c,b=y(NE,m,1,b,0),IS(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function LQ(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+yc);j+=(cP(),aa);j+=Fg+new WS+ba;j+=KQ(a.t,3)+KQ(a.u,3);j+=na;g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=hR(0.055999999999999994*(a.J[e]-c),10,4)+hR(0.055999999999999994*(g-a.M[e]),10,4)+hR(0,10,4);h=gQ(a,e);1==h.length?h+=fa:2==h.length?h+=ca:3<h.length&&(h=si);j+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&& +(d=4-a.A[e]);h=ra+KQ(d,3)+ma;f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=KQ(f,3):h+=ja;j+=h+ka}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:wT(a,e)&&(g=2),c=KQ(a.H[e],3)+KQ(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=KQ(a.I[e],3)+KQ(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=KQ(a.I[e],3)+KQ(a.H[e],3)),j+=c+KQ(g,3)+KQ(d,3)+la;for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+=Zg+KQ(e,4)+KQ(a.A[e],4)+aa);return j+=ah} +function jR(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,w,D,G,J,Q,tb,V,L,da,Fc,lg,Bb,Pd,Qd,Rd,ob,Gc;r=y(K,s,-1,a.t+10,1);q=y(K,s,-1,a.t+10,1);n=y(K,s,-1,a.t+1,1);o=y(K,s,-1,7,1);Bb=y(K,s,-1,a.t+1,1);w=y(xT,m,-1,a.t+1,2);D=y(xT,m,-1,a.u+1,2);da=0;if(0==a.t)return l;rQ(a,!0);lg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){lg=!1;break}if(a.n.s&&lg){yT(a);cR(a);zT(a,D);AT(a,w,D);var Ib,vd,jf,ac,ye,wd,xd,gb,wI,Vd,v,ya,Om,Pm,Gs,qf,Pa,Qm,Rm,Jc,Sm;Ib=y(K,s,-1,a.t+1,1);vd=y(K,s,-1,a.t+1,1);gb=y(BT,m,-1,a.t+1,3);var Hs=a.t,Tm, +wh,Is,xg,Ij,Ge,rf;Ij=y(BT,m,-1,Hs+2,3);Ge=y(K,s,-1,100,1);rf=5;xg=0;Ge[0]=3;Ij[1]=nu;Ij[2]=ou;Is=2;if(!(3>Hs))for(;rf<Ge[xg]*Ge[xg];){wh=0;for(Tm=!0;Tm&&wh<=xg&&rf>=Ge[wh]*Ge[wh];)0==rf%Ge[wh]?Tm=!1:++wh;if(Tm){Ij[++Is]=pF(rf);if(Is>=Hs)break;xg<Ge.length-1&&(++xg,Ge[xg]=rf)}rf+=2}for(v=1;v<=a.t;++v){for(ya=Rm=1;ya<=a.u;++ya)(a.H[ya]==v||a.I[ya]==v)&&(Rm*=a.f[ya]);Qm=a.b[v];18==Qm&&(Sm=a.o[v],wd=Sm.charCodeAt(0)-65+1,xd=0,1<Sm.length&&(xd=Sm.charCodeAt(1)-97),0>wd&&(wd=0),0>xd&&(xd=0),Qm=28*wd+xd); +qf=0;-2>a.A[v]?qf=1:-2==a.A[v]?qf=2:-1==a.A[v]?qf=3:1==a.A[v]?qf=4:2==a.A[v]?qf=5:2<a.A[v]&&(qf=6);Jc=1;gb[v]=pF(Rm);Jc*=126;gb[v]=kF(gb[v],pF(a.x[v]*Jc));Jc*=7;gb[v]=kF(gb[v],pF(qf*Jc));Jc*=7;gb[v]=kF(gb[v],pF(Qm*Jc));Jc*=783;gb[v]=kF(gb[v],pF(a.z[v]*Jc))}for(ye=0;!tT(a,Ib,gb);){Gs=!1;for(v=1;v<=a.t;++v)Ib[v]!=vd[v]&&(vd[v]=Ib[v],Gs=!0);if(Gs){for(v=1;v<=a.t;++v){gb[v]=mu;for(ya=1;ya<=a.z[v];++ya)gb[v]=tF(gb[v],Ij[Ib[a.G[v][ya]]])}ye=0}else if(0<ye){for(v=1;v<=a.t;++v)gb[v]=mu;v=1;a:for(;v<=a.t- +1;++v)for(ya=v+1;ya<=a.t;++ya)if(Ib[v]==Ib[ya]){gb[v]=nu;break a}}else{for(v=1;v<=a.t;++v){gb[v]=mu;for(ya=1;ya<=a.z[v];++ya)jf=a.G[v][ya],gb[v]=tF(gb[v],pF(a.b[jf]*a.f[pT(a,v,jf)]))}ye=1}tT(a,Ib,gb);for(v=1;v<=a.t;++v)gb[v]=pF(vd[v]*a.t+Ib[v])}for(v=1;v<=a.t;++v)vd[v]=Ib[v];for(Pa=1;Pa<=a.t;++Pa)for(v=1;v<=a.t;++v)if(vd[v]==Pa){a.b[0]=a.b[v];a.A[0]=a.A[v];a.J[0]=a.J[v];a.M[0]=a.M[v];a.z[0]=a.z[v];a.b[v]=a.b[Pa];a.A[v]=a.A[Pa];a.J[v]=a.J[Pa];a.M[v]=a.M[Pa];a.z[v]=a.z[Pa];a.b[Pa]=a.b[0];a.A[Pa]=a.A[0]; +a.J[Pa]=a.J[0];a.M[Pa]=a.M[0];a.z[Pa]=a.z[0];vd[v]=vd[Pa];vd[Pa]=Pa;a.o[0]=a.o[v];a.o[v]=a.o[Pa];a.o[Pa]=a.o[0];a.d[0]=a.d[v];a.d[v]=a.d[Pa];a.d[Pa]=a.d[0];a.c[0]=a.c[v];a.c[v]=a.c[Pa];a.c[Pa]=a.c[0];a.x[0]=a.x[v];a.x[v]=a.x[Pa];a.x[Pa]=a.x[0];break}for(v=1;v<=a.y;++v)a.q[v][0]=Ib[a.q[v][0]];for(v=1;v<=a.u;++v)a.H[v]=Ib[a.H[v]],a.I[v]=Ib[a.I[v]],a.H[v]>a.I[v]&&(Vd=a.H[v],a.H[v]=a.I[v],a.I[v]=Vd,1==a.B[v]?a.B[v]=3:2==a.B[v]?a.B[v]=4:3==a.B[v]?a.B[v]=1:4==a.B[v]&&(a.B[v]=2));for(v=1;v<a.u;++v){Pm=Om= +a.t;ac=0;for(ya=v;ya<=a.u;++ya)a.H[ya]<Om?(Om=a.H[ya],Pm=a.I[ya],ac=ya):a.H[ya]==Om&&a.I[ya]<Pm&&(Pm=a.I[ya],ac=ya);Vd=a.H[v];a.H[v]=a.H[ac];a.H[ac]=Vd;Vd=a.I[v];a.I[v]=a.I[ac];a.I[ac]=Vd;Vd=a.s[v];a.s[v]=a.s[ac];a.s[ac]=Vd;Vd=a.B[v];a.B[v]=a.B[ac];a.B[ac]=Vd;wI=a.e[v];a.e[v]=a.e[ac];a.e[ac]=wI}EQ(a);HQ(a);zT(a,D);AT(a,w,D)}else{zT(a,D);a.f=y(K,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(K,s,-1,a.t+1,1);Gc=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=Bb[c]){Fc=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Fc=!1;break}Fc&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Gc==a.t)break;c=n[V--]}else if(1==L)Bb[o[1]]=c,c=o[1],a.a[c]=++Gc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=pT(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=pT(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);Bb[e]=c;c=e;a.a[e]=++Gc}}Bb=y(K,s,-1,a.t+1,1);b=y(K,s,-1,a.t+1,1);Q=y(xT,m,-1,a.t+1,2);Pd=y(xT,m,-1,a.t+1,2);f=Gc=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(Bb[c]=f);b[++Gc]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(G=1;G<=da;++G)if(r[G]==g&&q[G]==c||r[G]==c&&q[G]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Pd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Qd=y(K,s,-1,a.u+1,1);Rd=y(K,s,-1,a.t+1,1);if(a.n.Ob){var yI=Bb,vY=da,Js,zI,xh,He,Ks,Ls,Na,Jj,Ms;xh=y(K,s,-1,a.t+1,1);for(Na=1;Na<=a.t;++Na)xh[b[Na]]=Na;Ks=y(xT,m,-1, +a.u+1,2);for(Na=1;Na<=a.t;++Na)Js=b[Na],zI=yI[Js],He=pT(a,Js,zI),0!=He&&(CT(a,He,xh,Qd,D),Ks[He]=!0);for(Na=1;Na<=a.u;++Na)Ks[Na]||CT(a,Na,xh,Qd,D);Na=1;a:for(;Na<=a.t;++Na)if(!(2>a.z[Na]||4<a.z[Na])){Ls=Ms=0;for(Jj=1;Jj<=a.z[Na];++Jj){He=pT(a,Na,a.G[Na][Jj]);if(5==a.f[He])continue a;1==a.s[He]&&0!=DT(a,He,Na)&&++Ms;2==a.s[He]&&(Ls=a.G[Na][Jj])}if(0!=Ms)if(0<Ls){var ia=a,BI=Na,sf=xh,Zc=Rd,nc=void 0,Kj=void 0,Kc=void 0,Ie=void 0,Lc=void 0,Um=void 0,Vm=void 0,Wm=void 0,Wd=void 0,$c=void 0,ad=void 0, +Ns=void 0,Lj=void 0,Xd=void 0,Mj=void 0,Je=void 0,Nj=void 0,Os=void 0,Oj=void 0,Ke=void 0,CI=void 0,tf=void 0,DI=void 0,Ps=void 0,Pj=void 0,uf=void 0,ad=1,Kj=BI,nc=y(K,s,-1,ia.t+1,1);for(nc[1]=BI;;){Ns=!1;for($c=1;$c<=ia.z[Kj];++$c)if(Kc=ia.G[Kj][$c],!(Kc==nc[1]||Kc==nc[ad-1]))if(Ie=pT(ia,Kj,Kc),2==ia.s[Ie]&&5!=ia.f[Ie]){Kj=nc[++ad]=Kc;Ns=!0;break}if(!Ns)break}if(!(0==ad%2||2>ia.z[nc[ad]]||3<ia.z[nc[ad]])){uf=nc[1];Lc=nc[~~((ad+1)/2)];Wd=nc[ad];tf=Ke=Je=Xd=0;Ps=Os=!1;for($c=1;$c<=ia.z[uf];++$c)Kc= +ia.G[uf][$c],Ie=pT(ia,uf,Kc),1!=ia.s[Ie]||5==ia.f[Ie]||(0==Xd?Xd=Kc:Je=Kc);0<sf[Je]&&sf[Xd]>sf[Je]&&(Um=Xd,Xd=Je,Je=Um);Lj=Xd;0==Xd&&(Lj=Je,Os=!0);for($c=1;$c<=ia.z[Wd];++$c)Kc=ia.G[Wd][$c],Ie=pT(ia,Wd,Kc),1!=ia.s[Ie]||5==ia.f[Ie]||(0==Ke?Ke=Kc:tf=Kc);0<sf[tf]&&sf[Ke]>sf[tf]&&(Um=Ke,Ke=tf,tf=Um);Oj=Ke;0==Ke&&(Oj=tf,Ps=!0);Mj=DT(ia,pT(ia,uf,Xd),uf);Nj=DT(ia,pT(ia,uf,Je),uf);CI=DT(ia,pT(ia,Wd,Ke),Wd);DI=DT(ia,pT(ia,Wd,tf),Wd);1<(0>Mj+Nj?-(Mj+Nj):Mj+Nj)||0!=CI||0!=DI?dD(ia.n,ve):(Vm=ia.J[nc[ad-1]]-ia.J[Wd], +Wm=ia.M[nc[ad-1]]-ia.M[Wd],Pj=Math.sqrt(Vm*Vm+Wm*Wm),0.001>Pj&&(Pj=0.001),0<(ia.M[Oj]-ia.M[nc[ad-1]])*(Vm/Pj)-(ia.J[Oj]-ia.J[nc[ad-1]])*(Wm/Pj)?Zc[Lc]=1:Zc[Lc]=-1,Os&&(Zc[Lc]*=-1),Ps&&(Zc[Lc]*=-1),Lj==Xd&&0>Mj&&(Zc[Lc]*=-1),Lj==Je&&0>Nj&&(Zc[Lc]*=-1),sf[Lj]>sf[Oj]&&(Zc[Lc]*=-1))}}else b:{var oc=a,pc=Na,wY=yI,xY=xh,yY=r,zY=q,AY=vY,Xm=Rd,Ym=void 0,bd=void 0,Qs=void 0,yh=void 0,Ba=void 0,zh=void 0,zd=void 0,Qj=void 0,Yd=void 0,Tb=void 0,ga=void 0,Kb=void 0,Le=void 0,Zm=void 0,cd=void 0,oa=void 0,$m= +void 0,Kb=y(K,s,-1,4,1),Zm=y(K,s,-1,4,1),Ah=oc,Zd=pc,EI=xY,Rs=wY,FI=yY,GI=zY,BY=AY,Lb=Kb,Rj=void 0,dd=void 0,an=void 0,bn=void 0,Ss=void 0,Sj=void 0,Sj=-1;0<Rs[Zd]&&(Lb[++Sj]=Rs[Zd]);for(dd=1;dd<=BY;++dd)FI[dd]==Zd&&(Lb[++Sj]=GI[dd]),GI[dd]==Zd&&(Lb[++Sj]=FI[dd]);for(dd=Sj+1;dd<Ah.z[Zd];++dd){Ss=Ah.t+1;an=1;c:for(;an<=Ah.z[Zd];++an){Rj=Ah.G[Zd][an];for(bn=0;bn<dd;++bn)if(Rj==Lb[bn])continue c;EI[Rj]<Ss&&(Ss=EI[Rj],Lb[dd]=Rj)}}0==Rs[Zd]&&0<Ah.x[Zd]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=Lb[0],Lb[0]=-1):0< +Ah.x[Zd]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ba=Qj=zh=yh=$m=zd=Tb=0;4>Ba;++Ba)0>=Kb[Ba]||(Ym=pT(oc,pc,Kb[Ba]),Zm[Ba]=DT(oc,Ym,pc),0<Zm[Ba]?(++Tb,$m=Kb[Ba],zh=Kb[Ba]):0>Zm[Ba]?(++zd,yh=Kb[Ba],zh=Kb[Ba]):Qj=Kb[Ba]);Yd=Tb+zd;oa=y(K,s,-1,4,1);cd=0;if(3==oc.z[pc]){if(1==Tb&&1==zd||3==Yd&&0<Tb&&0<zd){dD(oc.n,Sf);break b}Le=Kb[0];1==Yd?Le=zh:2==Yd&&(Le=Qj);ga=nT(oc,pc,Le,Kb);oa[0]=zh;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Tb?cd=1:cd=-1}else if(4==oc.z[pc])if(1==Yd)ga=nT(oc,pc,zh,Kb),oa[0]=ga[0],oa[1]=ga[3], +oa[2]=ga[2],oa[3]=ga[1],0<Tb?cd=1:cd=-1;else{Le=Kb[0];1<Qj&&(Le=Qj);1==Tb?Le=$m:1==zd&&(Le=yh);ga=nT(oc,pc,Le,Kb);bd=y(K,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Ym=pT(oc,pc,ga[Ba]),bd[Ba]=DT(oc,Ym,pc);if(4==Yd){if(0==Tb||0==zd){dD(oc.n,Tf);break b}if(1==Tb||1==zd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],cd=bd[0];else{for(Ba=0;4>Ba;++Ba)-1==bd[Ba]&&(bd[Ba]=0);Yd=2}}else if(3==Yd)if(3==Tb||3==zd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Tb?cd=-1:cd=1;else{1==Tb?Tb=Qs=1:zd=Qs=-1;for(Ba=0;4>Ba;++Ba)bd[Ba]== +Qs&&(bd[Ba]=0);Yd=2}if(2==Yd)if(1==Tb&&1==zd)ga[1]==yh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==yh&&(ga[2]=ga[3]),oa[0]=$m,oa[1]=yh,oa[2]=ga[2],oa[3]=ga[1],cd=1;else{if(bd[0]==bd[1]||bd[1]==bd[2]){dD(oc.n,Uf);break b}0!=bd[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Tb?cd=1:cd=-1}}var X=oa,Tj=Kb,qb=void 0;Tj[0]==X[1]?(qb=X[0],X[0]=X[1],X[1]=qb,qb=X[2],X[2]=X[3],X[3]=qb):Tj[0]==X[2]?(qb=X[2],X[2]=X[0],X[0]=qb,qb=X[1],X[1]=X[3],X[3]=qb):Tj[0]==X[3]&& +(qb=X[3],X[3]=X[0],X[0]=qb,qb=X[1],X[1]=X[2],X[2]=qb);Tj[1]==X[2]?(qb=X[1],X[1]=X[2],X[2]=qb,qb=X[2],X[2]=X[3],X[3]=qb):Tj[1]==X[3]&&(qb=X[1],X[1]=X[3],X[3]=qb,qb=X[2],X[2]=X[3],X[3]=qb);oa[2]==Kb[2]?Xm[pc]=1:oa[2]==Kb[3]?Xm[pc]=-1:dD(oc.n,Vf);Xm[pc]*=cd}}}ob=new HS;j=y(K,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u];Q[c]&&Fz(ob.a,Cb);0<Bb[u]&&ET(a,c,Bb[c],ob,Qd);var Bh=w[c],Mb=void 0,Uj=void 0,Ch=void 0,T=void 0,T=vj,Mb=!1;0!=a.A[c]&&(Mb=!0);0!=Rd[c]&&(Mb=!0);Ch=-1;for(Uj= +1;Uj<=a.y;++Uj)if(a.q[Uj][0]==c){Ch=a.q[Uj][1];break}-1<Ch&&(Mb=!0);a.n.Nb&&0<a.d[c]&&(Mb=!0,Ch=1);switch(a.b[c]){case 2:T=se;break;case 3:Bh?T=lm:T=De;break;case 4:Bh?(T=dq,0<a.x[c]&&(Mb=!0)):T=Gh;break;case 5:Bh?T=Iq:T=ai;break;case 7:Bh?(T=or,0<a.x[c]&&(Mb=!0)):T=gi;break;case 8:Bh?T=xs:T=Ii;break;case 13:Bh?T=Fs:T=Pi;Mb=!0;break;case 6:T=Ui;Mb=!0;break;case 9:T=Xf;break;case 10:T=df;break;case 11:T=Be;break;case 12:T=pg;break;case 1:T=gg;Mb=!0;break;case 19:T=ti;Mb=!0;break;case 20:T=ui;Mb=!0; +break;case 21:T=vi;Mb=!0;break;case 22:T=wi;Mb=!0;break;case 18:Mb=!0,T=a.o[c],(H(T,Nb)||H(T,rl)||H(T,be))&&(Mb=!1)}Mb&&(T=xj+T,1==Rd[c]?T+=$d:-1==Rd[c]&&(T+=ae),1==a.x[c]?T+=gg:1<a.x[c]&&(T+=gg+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=Ob:T+=Yb,1<Cw(a.A[c])&&(T+=Cw(a.A[c]))),-1<Ch&&(T+=od+Ch),T+=hl);Fz(ob.a,T);for(G=1;G<=da;++G)if(r[G]==c||q[G]==c)d=q[G],d==c&&(d=r[G]),j[c]<j[d]&&ET(a,r[G],q[G],ob,Qd),9<G&&Fz(ob.a,lb),Gz(ob,l+(new S(G)).a);Pd[c]&&Fz(ob.a,Fb)}return tA(ob.a)} +function iR(a){a=new rP(a);EQ(a);return a} +function FQ(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)IP(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], 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b;b=a.b.length;a.G=CE([b,7]);a.z=y(K,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function AT(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(K,s,-1,a.u+1,1);r=y(xT,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[pT(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(be)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(xT,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= 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204:Y(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));Y(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);Y(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:sD(a,b,h,g+2,3);break;case 207:sD(a,b,h,g,4);break; +case 208:sD(a,b,h,g,5);break;case 209:sD(a,b,h,g,1);break;case 210:sD(a,b,h,g,6);break;case 211:sD(a,b,h,g,7);break;case 212:sD(a,b,h,g,8);break;case 213:qD(a,b,h,g,"FG"),a.G=new $A(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=HC[d]&&rD(a,b,h,g,FC[d],HC[d])} +function tD(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,X(d,DC),LA(d,0,0,c,b),a.pb?(X(d,(Wz(),aA)),kD(d,-1,0,c,b-1)):(X(d,EC),Y(d,0,0,c-1-2,0),X(d,lA(DC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),uD(d,a.Y),X(d,(Wz(),cA)),-1!=a.K.toLowerCase().indexOf(ke)&&X(d,dA),vD(d,a.K,10,15),wD(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function xD(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;X(d,DC);LA(d,0,0,c,b);a.pb?(X(d,(Wz(),aA)),Y(d,0,b-1,c,b-1),e=yD*(a.Z+a.T)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Z-1,e,a.Z-1,b-a.Z)):(X(d,EC),Y(d,0,0,0,b-1),Y(d,0,yD*a.Z,b-1,yD*a.Z),X(d,lA(DC)),Y(d,c-1,0,c-1,b-1-a.Z),Y(d,0,b-1,c-1,b-1));for(b=3;b<=yD+2;++b)jD(a,d,1,b);wD(a.Vb,a.R,0,2*a.Z+a.T)}} +function zD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;X(e,a.u);LA(e,0,0,c,b);d=a.eb?(gB(),jB):(gB(),lB);if((gB(),hB)==(gB(),hB))d==jB?e.b=l:e.b=zg;d=new uz(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,qb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,ca=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=ca=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ca=3;f.x&&(eD(f),bD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ca*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=N(M(AD(13*f.o.C*j)));BD(f.o,j);f.o.B&&(X(g,(Wz(),cA)),kD(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=N(M(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(X(g,(BC(),IC)[f.e[j]]),h=g,r=K(f.K[j]-o/2),V=K(f.N[j]-o/2),L=u=o,lD(h,!0),mD(h,nD(h,r,V,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(X(g,(BC(),IC)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ca*Q,J=3*ca*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.K[h]+q),r[0]=K(f.N[h]-J),V[1]=K(f.K[o]+q),r[1]=K(f.N[o]-J),V[2]=K(f.K[o]-q),r[2]=K(f.N[o]+J),V[3]=K(f.K[h]-q),r[3]=K(f.N[h]+J),o=g,h=V,lD(o,!0),mD(o,CD(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){X(g,(Wz(),cA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&X(g,(BC(),IC)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];V=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&X(g,gA);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,cA);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(ca*Q)));u=N(M(Math.round(ca*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));uD(g,f.o.n);o=DD(f.o.o);J=f.f[j];h=tb;null!=J&&(h=J);J=oB(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,gA);vD(g,h,L,q);X(g,cA);break;default:if(1==f.C[j]||3==f.C[j])q=ca*Q,J=ca*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,lD(o,!0),mD(o,CD(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ca*Q;J=ca*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(cD,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];uD(g,f.o.n); +o=DD(f.o.o);J=y(ys,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);r=y(I,s,-1,f.u+1,1);n=y(ED,m,54,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(AD(2*f.o.C))));for(j=1;j<=f.u;++j)h=FD(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=r[j]=oB(f.o.o,h),n[j]=GD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,qb=l,f.o.Lb&&0<f.y[j]&&(qb+=Xb,1<f.y[j]&& +(qb+=f.y[j])),v=l,0!=f.B[j]&&(1<Xj(f.B[j])&&(v+=Xj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+qb+v+l:h=v+qb+l+h,E||(q=h),J[j]=h,q=oB(f.o.o,q),v=oB(f.o.o,h),V[j]=q,r[j]=v,v=n[j]=GD(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,X(g,f.o.u),-1==f.k&&0!=f.e[j]&&X(g,(BC(),IC)[f.e[j]]),LA(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?X(g,(BC(),IC)[f.e[j]]):X(g,(Wz(),cA)):X(g,(BC(),FC)[f.c[j]]),vD(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=V[j],v=r[j],L=N(M(AD(f.K[j]-q/2))),q=N(M(AD(f.N[j]+~~(o/2)-1))),X(g,(Wz(),gA)),vD(g,ba+f.r[h][1], +L+v,q);if(0<f.E||0<f.F)if(X(g,104==f.o.d?(Wz(),dA):(Wz(),jA)),0<f.E&&106!=f.o.d&&(v=n[f.E],kD(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ca+1)*Q,J=(ca+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(AD(f.K[h]+q))),E[1]=N(M(AD(f.K[o]+q))),v[0]=N(M(AD(f.N[h]-J))),v[1]=N(M(AD(f.N[o]-J))),E[3]=N(M(AD(f.K[h]-q))),E[2]=N(M(AD(f.K[o]-q))),v[3]=N(M(AD(f.N[h]+J))),v[2]=N(M(AD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(ca= +g,j=E,Q=v,ca.o&&(lD(ca,!1),mD(ca,CD(ca,j,Q,5,!0)))),106==f.o.d&&HD(f,f.I[f.F],f.J[f.F]))){ca=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ca;if(ca>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,(Wz(),dA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],kD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,(Wz(),aA)),Y(e,c-1,0,c-1,b-1)):(X(e,lA(DC)),Y(e,c-1,0,c-1,b-1),X(e,DC),Y(e,c-2,0,c-2,b-1),X(e,EC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,(Wz(),gA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new yA(Yb,0,13),a.X=new nB(a.U),null!=a.cb&&(d=oB(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Wz(),cA)),uD(e,a.U),vD(e,a.cb,c,b)));wD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function sD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(lD(b,!1),mD(b,CD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function ID(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,DC);LA(d,0,0,b,c);a.pb?(X(d,(Wz(),aA)),c=14*(a.Z+a.T),kD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,lA(DC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,EC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)jD(a,d,b,1),jD(a,d,b,2);a.d=c;wD(a.Vb,a.Rb,0,0)}} +function pD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);oD(a,b,c+o-j,f,d-4-j-1,e,h)} +function JD(a,b,c){var d,e,f,g,j,h;KD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=LD(b);b=new vC(b,j,!0);e=l;for(d=1;5>=d;++d)e=MD(b,j);d=ND(aC(ho(e.substr(0,3)),10)).b;g=ND(aC(ho(e.substr(3,3)),10)).b;MD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=MD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new OD(a,f)}bD(a,1,d,1);bD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new OD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",ZC(a),!1;null!=a.j&&a.$&&PD(a.$,a.j,!0);null!=a.k&& +a.$&&PD(a.$,a.k,!1);j=QD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new RD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];bD(a,1,j,0)}c&&ZC(a);return!0}function Qq(a,b){a.lb=!0;a.K=b}function BD(a,b){100>b&&(!KC[b]&&(KC[b]=new yA(Yb,0,b)),!MC[b]&&ts(MC,b,new nB(KC[b])),a.n=KC[b],a.o=MC[b])} +function Uq(a,b){var c,d;if(0==b)return!1;YC(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:gD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;SD(a,TD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new bv("Cannot redo. Index is out of range.");if(!d.b.d)throw new bv(bc); +d.b=d.b.d;SD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Yt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(Qq(a,gc+(a.Ib.b+1)+da+a.Ib.d),d=UD(d),VD(a,d,!1,!0),null!=a.tb&&xC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Yt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(Qq(a,gc+(a.Ib.b+1)+da+a.Ib.d),d=UD(d),VD(a,d,!1,!0),null!=a.tb&&xC(a.tb,null));break;case 101:a.Mb&&WD(a.Mb);a.Mb=new XD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new YD(a):a.Eb.hc.d._?ZD(a.Eb.hc.d):$D(a.Eb);break;case 114:a.c&& +WD(a.c);a.c=new XD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,aE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=bE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(cD,m,-1,4,1);dD(a.$,d);a.nb=!0;a.$=new QC(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;cE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,dE(a.$,a.$.E),a.$.E=0,$C(a)):0<a.$.F&&(a.nb=!0,eE(a.$,a.$.F),a.$.F=0,$C(a));fE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new dB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new XA(c),cB(j,g),g.d=c,pz(g.e,a);oy(a,j);a.F=j}gE(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(WD(a.p),a.p=null);0==a.$.E&&(a.p=new XD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,$C(a)),18==a.e&&(d=uo((Rq(),Sq).hc.b.hb,ah),hE(a.$,a.$.E,d),$C(a)),fE(a.$))}ZC(a);return!0} +function Nq(a){var b,c,d;d=UC(a);c=l;if(a.Gb){var e,f,g;g=ns([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)bE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(iE(g[1][0],3)+iE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+jE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+jE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new kE(a,a.gb,a.vb)),c=jE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function lE(a,b,c,d){var e;e=c;var f=d,g,j;(g=mE(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=iD(a,!0)),a.x):(!a.w&&(a.w=iD(a,!1)),a.w),gE(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=nE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=yD+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",ZC(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",ZC(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Uq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)dE(a.$,a.$.E),a.$.E=0,$C(a);else{if(106==a.d)return!0;if(108==a.d)oE(a.$,a.$.E,0),$C(a);else if(157==a.d)oE(a.$,a.$.E,1),$C(a);else if(158==a.d)oE(a.$,a.$.E,-1),$C(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):$C(a);else if(206<=a.d&&229>=a.d)a.P=2,pE(a.$),$C(a);else if(230==a.d)a.P=3,$C(a);else if(233<=a.d&&262>a.d)qE(a.$,!1),$C(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;hE(a.$,a.$.E,uo(a.Eb.f.hc.b.hb,ah));a.$.n=!0;$C(a)}else if(105==a.d)rE(a.$),$C(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=uo((Rq(),Sq).hc.b.hb,ah),1>d.length&&(d=Sc),hE(a.$,a.$.E, +d)),$C(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,pE(a.$),$C(a);else if(0<a.$.F)if(104==a.d)eE(a.$,a.$.F),a.$.F=0,$C(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Qq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;dE(d,c);d.b[c]=0}a.$.F=0;$C(a)}else if(201==a.d)sE(a.$,a.$.F),$C(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),$C(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,$C(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,$C(a);else if(206<=a.d&&229>=a.d)a.P=2,pE(a.$),$C(a);else if(107==a.d){if(!a.Eb.c)return!0;d=uo(a.Eb.f.hc.b.hb,ah);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;$C(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new hD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(tE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,pE(a.$)):300<a.d?(tE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=uo((Rq(),Sq).hc.b.hb,ah),1>d.length&&(d=Sc),hE(a.$,1,d))):230==a.d?uE(a,null,!0):233<=a.d&&262>a.d?(tE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,qE(a.$,!0)):NB();$C(a)}else e=!1;e&&(fE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,ZC(a))}return e} +function vE(a,b,c,d){var e,f;if(a.A||!a.ib||mE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=wE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)dE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),eE(b,e),0<wE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Qq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,N(M(Math.round(h))));b.j[b.w]=b.u;0<wE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Qq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(nE(b)||mE(b))XC(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(cD,m,-1,4,1);dD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;YC(a);a.nb=!0;ZC(a);a.Tb=c;a.Ub=d;return!0} +function xE(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||mE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((BC(),JC)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;yE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(yE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= 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KG(a){a.c=y(I,s,-1,20,1);a.B=y(I,s,-1,20,1);a.K=y(cD,m,-1,20,1);a.N=y(cD,m,-1,20,1);a.H=ns([20,7]);a.e=y(I,s,-1,20,1);a.d=y(ys,m,1,20,0);a.p=y(ys,m,1,20,0);a.y=y(I,s,-1,20,1);a.A=y(I,s,-1,20,1);a.I=y(I,s,-1,20,1);a.J=y(I,s,-1,20,1);a.t=y(I,s,-1,20,1);a.C=y(I,s,-1,20,1);a.L=y(I,s,-1,20,1);a.O=y(I,s,-1,20,1);a.f=y(ys,m,1,20,0);a.r=ns([10,2]);a.j=y(I,s,-1,101,1)} +function LG(a,b,c,d){var e,f,g,j,h,n,o,r,q;h=y(I,s,-1,4,1);f=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(f*f+g*g);0.001>o&&(o=0.001);q=g/o;e=f/o;n=y(I,s,-1,4,1);for(j=0;4>j;++j)d[j]==c||0>=d[j]||(0==n[1]?n[1]=d[j]:0==n[2]?n[2]=d[j]:0==n[3]&&(n[3]=d[j]));r=y(cD,m,-1,4,1);d=y(cD,m,-1,4,1);for(j=1;3>=j;++j)3==j&&0==n[3]||(f=(a.K[n[j]]-a.K[b])*e+(a.N[n[j]]-a.N[b])*q,g=(a.N[n[j]]-a.N[b])*e-(a.K[n[j]]-a.K[b])*q,o=Math.sqrt(f*f+g*g),0.001>o&&(o=0.001),r[j]=g/o,d[j]=f/o);a=MG(r[1],d[1],r[2],d[2]);0<n[3]?(b= 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2:c=y(cD,m,-1,2,1);OG(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==wE(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Qq(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];AE(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&sE(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=N(M(AD((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=N(M(AD((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function qE(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&oE(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,oE(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= 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if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];dE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)tE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], 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e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function pE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])QG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,QG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Qq(a.o,"ERROR - cannot add aromatic spiro ring 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+a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)tE(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)AE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[NG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[NG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(AD((a.K[b]+a.K[e])/2))),a.O[c]=N(M(AD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;AE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(AD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(AD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(AE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(AD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(AD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(AE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(AD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(AD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(dE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&PG(a,j);-1<n&&(a.E=n)} +function QG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)tE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function PG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=wE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function NG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function RG(a,b,c){var d,e,f,g;e=kh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(qt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)qt(c[d])&&!et(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)kt(c[d],e)&&(b[d]=g,c[d]=kh,++f);if(f==a.u)break}return g==a.u} +function eD(a){var b,c,d;b=y(cD,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{dD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;fD(a)}} +function dD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function oE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=SG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Qq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Qq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Qq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Qq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Qq(a.o,"Charge change not possible on the halogen !");break;case 18:Qq(a.o, +"Use X button to change charge on the X atom !")}} +function QD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&dE(a,c);eD(a);Qq(a.o,"Smaller part(s) removed !");return 1} +function wE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function BE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];fE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),fE(a));4==a.t[d]&&(a.t[d]=1)}} +function MG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function cE(a){var b;TG(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);fD(a);fE(a)} +function tE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),fG(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),fG(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),fG(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),fG(a.e,b,a.e.length),a.e=b,b=y(ys,m,1,c,0),fG(a.d,b,a.d.length),a.d=b,b=y(ys,m,1,c,0),fG(a.p,b,a.p.length),a.p=b,b=y(cD,m,-1,c,1),fG(a.K,b,a.K.length),a.K=b,b=y(cD,m,-1,c,1),fG(a.N,b,a.N.length),a.N=b,b=ns([c,7]),fG(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),fG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function GD(a,b,c,d,e,f,g){var j;j=N(M(AD(a.K[c]-d/2)));g||(j-=e-d);a=N(M(AD(a.N[c]-~~(f/2))));return new Xy(j-1-b,a-b,e+1+2*b,f+2*b)} +function AE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),fG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),fG(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),fG(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),fG(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),fG(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),fG(a.O,c,a.O.length),a.O=c,b=y(ys,m,1,b,0),fG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function jE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(BC(),aa);j+="JME 2013-10-12 "+new tG+"\n \n";j+=iE(a.u,3)+iE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=GE(0.055999999999999994*(a.K[e]-c),10,4)+GE(0.055999999999999994*(g-a.N[e]),10,4)+GE(0,10,4);h=FD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+iE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=iE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:UG(a,e)&&(g=2),c=iE(a.I[e],3)+iE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=iE(a.J[e],3)+iE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=iE(a.J[e],3)+iE(a.I[e],3)),j+=c+iE(g,3)+iE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+iE(e,4)+iE(a.B[e],4)+aa);return j+"M END\n"} +function IE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,qb,V,L,ca,Fc,cg,wb,Md,Nd,Od,Wa,Gc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);wb=y(I,s,-1,a.u+1,1);v=y(VG,m,-1,a.u+1,2);D=y(VG,m,-1,a.v+1,2);ca=0;if(0==a.u)return l;QD(a,!0);cg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){cg=!1;break}if(a.o.t&&cg){WG(a);BE(a);XG(a,D);YG(a,v,D);var Db,rd,gf,$b,xe,sd,td,eb,TH,Td,w,Aa,Am,Bm,Ls,nf,Oa,Cm,Dm,Jc,Em;Db=y(I,s,-1,a.u+1,1);rd=y(I,s,-1,a.u+1,1);eb=y(ZG,m,-1,a.u+1,3);var Ms=a.u,Fm, +qh,Ns,og,yj,Fe,of;yj=y(ZG,m,-1,Ms+2,3);Fe=y(I,s,-1,100,1);of=5;og=0;Fe[0]=3;yj[1]=mh;yj[2]=nh;Ns=2;if(!(3>Ms))for(;of<Fe[og]*Fe[og];){qh=0;for(Fm=!0;Fm&&qh<=og&&of>=Fe[qh]*Fe[qh];)0==of%Fe[qh]?Fm=!1:++qh;if(Fm){yj[++Ns]=nt(of);if(Ns>=Ms)break;og<Fe.length-1&&(++og,Fe[og]=of)}of+=2}for(w=1;w<=a.u;++w){for(Aa=Dm=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Dm*=a.i[Aa]);Cm=a.c[w];18==Cm&&(Em=a.p[w],sd=Em.charCodeAt(0)-65+1,td=0,1<Em.length&&(td=Em.charCodeAt(1)-97),0>sd&&(sd=0),0>td&&(td=0),Cm=28*sd+td); +nf=0;-2>a.B[w]?nf=1:-2==a.B[w]?nf=2:-1==a.B[w]?nf=3:1==a.B[w]?nf=4:2==a.B[w]?nf=5:2<a.B[w]&&(nf=6);Jc=1;eb[w]=nt(Dm);Jc*=126;eb[w]=it(eb[w],nt(a.y[w]*Jc));Jc*=7;eb[w]=it(eb[w],nt(nf*Jc));Jc*=7;eb[w]=it(eb[w],nt(Cm*Jc));Jc*=783;eb[w]=it(eb[w],nt(a.A[w]*Jc))}for(xe=0;!RG(a,Db,eb);){Ls=!1;for(w=1;w<=a.u;++w)Db[w]!=rd[w]&&(rd[w]=Db[w],Ls=!0);if(Ls){for(w=1;w<=a.u;++w){eb[w]=lh;for(Aa=1;Aa<=a.A[w];++Aa)eb[w]=rt(eb[w],yj[Db[a.H[w][Aa]]])}xe=0}else if(0<xe){for(w=1;w<=a.u;++w)eb[w]=lh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Db[w]==Db[Aa]){eb[w]=mh;break a}}else{for(w=1;w<=a.u;++w){eb[w]=lh;for(Aa=1;Aa<=a.A[w];++Aa)gf=a.H[w][Aa],eb[w]=rt(eb[w],nt(a.c[gf]*a.i[NG(a,w,gf)]))}xe=1}RG(a,Db,eb);for(w=1;w<=a.u;++w)eb[w]=nt(rd[w]*a.u+Db[w])}for(w=1;w<=a.u;++w)rd[w]=Db[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(rd[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];rd[w]=rd[Oa];rd[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Db[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Db[a.I[w]],a.J[w]=Db[a.J[w]],a.I[w]>a.J[w]&&(Td=a.I[w],a.I[w]=a.J[w],a.J[w]=Td,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Bm=Am= +a.u;$b=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Am?(Am=a.I[Aa],Bm=a.J[Aa],$b=Aa):a.I[Aa]==Am&&a.J[Aa]<Bm&&(Bm=a.J[Aa],$b=Aa);Td=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Td;Td=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Td;Td=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Td;Td=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Td;TH=a.f[w];a.f[w]=a.f[$b];a.f[$b]=TH}cE(a);fE(a);XG(a,D);YG(a,v,D)}else{XG(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Gc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=wb[c]){Fc=!0;for(J=1;J<=ca;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Fc=!1;break}Fc&&(++ca,r[ca]=c,q[ca]=g)}}else o[++L]=g;if(0==L){if(Gc==a.u)break;c=n[V--]}else if(1==L)wb[o[1]]=c,c=o[1],a.b[c]=++Gc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=NG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=NG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);wb[e]=c;c=e;a.b[e]=++Gc}}wb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(VG,m,-1,a.u+1,2);Md=y(VG,m,-1,a.u+1,2);f=Gc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(wb[c]=f);b[++Gc]=c;for(a.b[c]=0;;){L=e=0;qb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ca;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<qb&&(e=g,qb=a.b[g]))}if(0==e){if(0==V)break a;Md[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Nd=y(I,s,-1,a.v+1,1);Od=y(I,s,-1,a.u+1,1);if(a.o.Pb){var VH=wb,VL=ca,Os,WH,rh,Ge,Ps,Qs,Na,zj,Rs;rh=y(I,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)rh[b[Na]]=Na;Ps=y(VG,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)Os=b[Na],WH=VH[Os],Ge=NG(a,Os,WH),0!=Ge&&($G(a,Ge,rh,Nd,D),Ps[Ge]=!0);for(Na=1;Na<=a.v;++Na)Ps[Na]||$G(a,Na,rh,Nd,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){Qs=Rs=0;for(zj=1;zj<=a.A[Na];++zj){Ge=NG(a,Na,a.H[Na][zj]);if(5==a.i[Ge])continue a;1==a.t[Ge]&&0!=aH(a,Ge,Na)&&++Rs;2==a.t[Ge]&&(Qs=a.H[Na][zj])}if(0!=Rs)if(0<Qs){var ia=a,YH=Na,pf=rh,Wc=Od,lc=void 0,Aj=void 0,Kc=void 0,He=void 0,Lc=void 0,Gm=void 0,Hm=void 0,Im=void 0,Ud=void 0,Xc=void 0,Yc=void 0, +Ss=void 0,Bj=void 0,Vd=void 0,Cj=void 0,Ie=void 0,Dj=void 0,Ts=void 0,Ej=void 0,Je=void 0,ZH=void 0,qf=void 0,$H=void 0,Us=void 0,Fj=void 0,rf=void 0,Yc=1,Aj=YH,lc=y(I,s,-1,ia.u+1,1);for(lc[1]=YH;;){Ss=!1;for(Xc=1;Xc<=ia.A[Aj];++Xc)if(Kc=ia.H[Aj][Xc],!(Kc==lc[1]||Kc==lc[Yc-1]))if(He=NG(ia,Aj,Kc),2==ia.t[He]&&5!=ia.i[He]){Aj=lc[++Yc]=Kc;Ss=!0;break}if(!Ss)break}if(!(0==Yc%2||2>ia.A[lc[Yc]]||3<ia.A[lc[Yc]])){rf=lc[1];Lc=lc[~~((Yc+1)/2)];Ud=lc[Yc];qf=Je=Ie=Vd=0;Us=Ts=!1;for(Xc=1;Xc<=ia.A[rf];++Xc)Kc= +ia.H[rf][Xc],He=NG(ia,rf,Kc),1!=ia.t[He]||5==ia.i[He]||(0==Vd?Vd=Kc:Ie=Kc);0<pf[Ie]&&pf[Vd]>pf[Ie]&&(Gm=Vd,Vd=Ie,Ie=Gm);Bj=Vd;0==Vd&&(Bj=Ie,Ts=!0);for(Xc=1;Xc<=ia.A[Ud];++Xc)Kc=ia.H[Ud][Xc],He=NG(ia,Ud,Kc),1!=ia.t[He]||5==ia.i[He]||(0==Je?Je=Kc:qf=Kc);0<pf[qf]&&pf[Je]>pf[qf]&&(Gm=Je,Je=qf,qf=Gm);Ej=Je;0==Je&&(Ej=qf,Us=!0);Cj=aH(ia,NG(ia,rf,Vd),rf);Dj=aH(ia,NG(ia,rf,Ie),rf);ZH=aH(ia,NG(ia,Ud,Je),Ud);$H=aH(ia,NG(ia,Ud,qf),Ud);1<(0>Cj+Dj?-(Cj+Dj):Cj+Dj)||0!=ZH||0!=$H?Qq(ia.o,"Bad stereoinfo on allene !"): +(Hm=ia.K[lc[Yc-1]]-ia.K[Ud],Im=ia.N[lc[Yc-1]]-ia.N[Ud],Fj=Math.sqrt(Hm*Hm+Im*Im),0.001>Fj&&(Fj=0.001),0<(ia.N[Ej]-ia.N[lc[Yc-1]])*(Hm/Fj)-(ia.K[Ej]-ia.K[lc[Yc-1]])*(Im/Fj)?Wc[Lc]=1:Wc[Lc]=-1,Ts&&(Wc[Lc]*=-1),Us&&(Wc[Lc]*=-1),Bj==Vd&&0>Cj&&(Wc[Lc]*=-1),Bj==Ie&&0>Dj&&(Wc[Lc]*=-1),pf[Bj]>pf[Ej]&&(Wc[Lc]*=-1))}}else b:{var mc=a,nc=Na,WL=VH,XL=rh,YL=r,ZL=q,$L=VL,Jm=Od,Km=void 0,Zc=void 0,Vs=void 0,sh=void 0,Da=void 0,th=void 0,vd=void 0,Gj=void 0,Wd=void 0,Nb=void 0,ga=void 0,Fb=void 0,Ke=void 0,Lm=void 0, +$c=void 0,oa=void 0,Mm=void 0,Fb=y(I,s,-1,4,1),Lm=y(I,s,-1,4,1),uh=mc,Xd=nc,aI=XL,Ws=WL,bI=YL,cI=ZL,aM=$L,Gb=Fb,Hj=void 0,ad=void 0,Nm=void 0,Om=void 0,Xs=void 0,Ij=void 0,Ij=-1;0<Ws[Xd]&&(Gb[++Ij]=Ws[Xd]);for(ad=1;ad<=aM;++ad)bI[ad]==Xd&&(Gb[++Ij]=cI[ad]),cI[ad]==Xd&&(Gb[++Ij]=bI[ad]);for(ad=Ij+1;ad<uh.A[Xd];++ad){Xs=uh.u+1;Nm=1;c:for(;Nm<=uh.A[Xd];++Nm){Hj=uh.H[Xd][Nm];for(Om=0;Om<ad;++Om)if(Hj==Gb[Om])continue c;aI[Hj]<Xs&&(Xs=aI[Hj],Gb[ad]=Hj)}}0==Ws[Xd]&&0<uh.y[Xd]?(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]= +Gb[0],Gb[0]=-1):0<uh.y[Xd]&&(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=-1);for(Da=Gj=th=sh=Mm=vd=Nb=0;4>Da;++Da)0>=Fb[Da]||(Km=NG(mc,nc,Fb[Da]),Lm[Da]=aH(mc,Km,nc),0<Lm[Da]?(++Nb,Mm=Fb[Da],th=Fb[Da]):0>Lm[Da]?(++vd,sh=Fb[Da],th=Fb[Da]):Gj=Fb[Da]);Wd=Nb+vd;oa=y(I,s,-1,4,1);$c=0;if(3==mc.A[nc]){if(1==Nb&&1==vd||3==Wd&&0<Nb&&0<vd){Qq(mc.o,"Error in C3H stereospecification !");break b}Ke=Fb[0];1==Wd?Ke=th:2==Wd&&(Ke=Gj);ga=LG(mc,nc,Ke,Fb);oa[0]=th;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Nb?$c=1:$c=-1}else if(4==mc.A[nc])if(1== +Wd)ga=LG(mc,nc,th,Fb),oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Nb?$c=1:$c=-1;else{Ke=Fb[0];1<Gj&&(Ke=Gj);1==Nb?Ke=Mm:1==vd&&(Ke=sh);ga=LG(mc,nc,Ke,Fb);Zc=y(I,s,-1,4,1);for(Da=0;4>Da;++Da)Km=NG(mc,nc,ga[Da]),Zc[Da]=aH(mc,Km,nc);if(4==Wd){if(0==Nb||0==vd){Qq(mc.o,"Error in C4 stereospecification !");break b}if(1==Nb||1==vd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],$c=Zc[0];else{for(Da=0;4>Da;++Da)-1==Zc[Da]&&(Zc[Da]=0);Wd=2}}else if(3==Wd)if(3==Nb||3==vd)oa[0]=ga[0],oa[1]=ga[3],oa[2]= +ga[2],oa[3]=ga[1],0<Nb?$c=-1:$c=1;else{1==Nb?Nb=Vs=1:vd=Vs=-1;for(Da=0;4>Da;++Da)Zc[Da]==Vs&&(Zc[Da]=0);Wd=2}if(2==Wd)if(1==Nb&&1==vd)ga[1]==sh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==sh&&(ga[2]=ga[3]),oa[0]=Mm,oa[1]=sh,oa[2]=ga[2],oa[3]=ga[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){Qq(mc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Nb?$c=1:$c=-1}}var W=oa,Jj=Fb,mb=void 0;Jj[0]==W[1]?(mb= +W[0],W[0]=W[1],W[1]=mb,mb=W[2],W[2]=W[3],W[3]=mb):Jj[0]==W[2]?(mb=W[2],W[2]=W[0],W[0]=mb,mb=W[1],W[1]=W[3],W[3]=mb):Jj[0]==W[3]&&(mb=W[3],W[3]=W[0],W[0]=mb,mb=W[1],W[1]=W[2],W[2]=mb);Jj[1]==W[2]?(mb=W[1],W[1]=W[2],W[2]=mb,mb=W[2],W[2]=W[3],W[3]=mb):Jj[1]==W[3]&&(mb=W[1],W[1]=W[3],W[3]=mb,mb=W[2],W[2]=W[3],W[3]=mb);oa[2]==Fb[2]?Jm[nc]=1:oa[2]==Fb[3]?Jm[nc]=-1:Qq(mc.o,"Error in stereoprocessing ! - t30");Jm[nc]*=$c}}}Wa=new eG;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Wa.b.b+=ua);0<wb[u]&&bH(a,c,wb[c],Wa,Nd);var vh=v[c],Hb=void 0,Kj=void 0,wh=void 0,T=void 0,T=Sc,Hb=!1;0!=a.B[c]&&(Hb=!0);0!=Od[c]&&(Hb=!0);wh=-1;for(Kj=1;Kj<=a.z;++Kj)if(a.r[Kj][0]==c){wh=a.r[Kj][1];break}-1<wh&&(Hb=!0);a.o.Ob&&0<a.e[c]&&(Hb=!0,wh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:vh?T="c":T=Jb;break;case 4:vh?(T=Ef,0<a.y[c]&&(Hb=!0)):T=hc;break;case 5:vh?T="o":T=rc;break;case 7:vh?(T="p",0<a.y[c]&&(Hb=!0)):T=tc;break;case 8:vh?T=rg:T=Ec;break;case 13:vh?T=vg:T=Ic;Hb=!0;break;case 6:T= +Mc;Hb=!0;break;case 9:T=Tb;break;case 10:T=Ob;break;case 11:T=Ib;break;case 12:T=Zb;break;case 1:T=Xb;Hb=!0;break;case 19:T=uc;Hb=!0;break;case 20:T=vc;Hb=!0;break;case 21:T=wc;Hb=!0;break;case 22:T=xc;Hb=!0;break;case 18:Hb=!0,T=a.p[c],(G(T,wa)||G(T,ed)||G(T,xb))&&(Hb=!1)}Hb&&(T=Tc+T,1==Od[c]?T+=ub:-1==Od[c]&&(T+=vb),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=xa:T+=Ba,1<Xj(a.B[c])&&(T+=Xj(a.B[c]))),-1<wh&&(T+=lb+wh),T+=bd);wn(Wa.b,T);for(E=1;E<=ca;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&bH(a,r[E],q[E],Wa,Nd),9<E&&(Wa.b.b+="%"),vn(Wa,l+(new S(E)).b);Md[c]&&(Wa.b.b+=va)}return Wa.b.b}function HE(a){a=new QC(a);cE(a);return a} +function dE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)gD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function eE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&dE(a,c);0==a.A[d]&&dE(a,d)} +function WG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=NG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&dE(a,c)}}}function TG(a){var b;b=a.c.length;a.H=ns([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function YG(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(VG,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[NG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(xb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(VG,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(VG,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:UG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(VG,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function fD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(AD((a.K[b]+a.K[c])/2))),a.O[d]=N(M(AD((a.N[b]+a.N[c])/2)))}function XG(a,b){var c;for(c=1;c<=a.v;++c)HD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function FD(a,b){var c;c=(BC(),HC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function UG(a,b){return 2==a.t[b]?!0:!1}function HD(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function rE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=ns([b+5,2]),fG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function aE(a){var b;a.z=0;a.s=0;IE(a);for(b=1;b<=a.u;++b)a.E=b,rE(a);a.E=0} +function bE(a){var b,c;b=y(cD,m,-1,4,1);dD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function XC(a,b){var c,d,e,f,g,j,h,n;c=y(cD,m,-1,4,1);dD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;dD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function EE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function hE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&$F(c,bd))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Xb);g=Wj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=po(c,d+1);try{a.o.z=aC(j,10)}catch(h){if(h=Qi(h),A(h,78))a.o.z=0;else throw h;}a.E=b;rE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Jb)?3:G(d,Bb)?2:G(d,hc)?4:G(d,rc)?5:G(d,tc)?7:G(d,Ec)?8:G(d,Tb)?9:G(d,Ob)?10:G(d,Ib)?11:G(d,Zb)?12:G(d,Xb)?1:G(d,Ic)?13:G(d,Mc)?6:G(d,uc)?19:G(d,vc)?20:G(d,wc)?21:G(d,xc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=ZF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=ZF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=ZF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=ZF(c,g++);for(;45==e;)--d,e=ZF(c,g++)}a.B[b]=d}}} +function PD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new wC(b);try{for(;b.k=pC(b,b.b),b.k<b.j;)d=ND(aC(sC(b),10)).b,c=e=ND(aC(sC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Qi(f),A(f,78))tn(f);else throw f;}}function bH(a,b,c,d,e){b=NG(a,b,c);5!=a.i[b]&&UG(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),wn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Vc)} +function sE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Qq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Qq(a.o,"Stereomarking allowed only on single and double bonds!")} +function $G(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=NG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=NG(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=NG(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=NG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))Qq(a.o,"Not unique E/Z geometry !");else{j=NG(a,b,e);f=NG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=NG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function SG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=NG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(UG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function aH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function fE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=SG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function hD(a){KG(this);this.o=a;this.z=this.v=this.u=0} +function 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uC(f);sC(g);sC(g);j=ND(aC(sC(g),10)).b; +for(e=1;e<=j;++e)c=ND(aC(sC(g),10)).b,this.B[c]=ND(aC(sC(g),10)).b}if(0==f.indexOf("M APO")){g=new uC(f);sC(g);sC(g);j=ND(aC(sC(g),10)).b;for(e=1;e<=j;++e)c=ND(aC(sC(g),10)).b,f=ND(aC(sC(g),10)).b,this.E=c,Z(this,0),hE(this,this.u,uc+f),this.E=0}}WG(this);cE(this)}} +function LE(a,b){var c,d,e,f,g;hD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));$F(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new uC(b);d=ND(aC(sC(f),10)).b;e=ND(aC(sC(f),10)).b;for(c=1;c<=d;++c)g=sC(f),tE(this),hE(this,this.u,g),this.K[c]=(new WF(TF(sC(f)))).b,this.N[c]=-(new WF(TF(sC(f)))).b;for(c=1;c<=e;++c)if(AE(this),this.I[c]=ND(aC(sC(f),10)).b,this.J[c]=ND(aC(sC(f),10)).b,this.t[c]=ND(aC(sC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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113:Y(b,Dz);c=a.X-8;e=g+~~((a.X-c)/2);d=f+~~((a.X-c)/2);eA(b,e,d,c,c);Y(b,xz);pE(a, -b,g,f,sz,"i");break;case 201:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)+2);Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)-2);Z(b,g+a.X-c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)-2);break;case 202:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));break;case 203:Z(b,g+c,f+~~(a.X/2)-2,g+a.X-c,f+~~(a.X/2)-2);Z(b,g+c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)+2);break;case 204:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+c,f+~~(a.X/2)-3,g+a.X-c,f+~~(a.X/2)-3);Z(b,g+c,f+~~(a.X/2)+3,g+a.X-c,f+~~(a.X/2)+3);break;case 205:Z(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:qE(a,b,g,f+2,3);break;case 207:qE(a,b,g,f,4);break;case 208:qE(a,b,g,f,5);break;case 209:qE(a,b,g,f,1);break;case 210:qE(a,b,g,f,6);break;case 211:qE(a,b,g,f,7);break;case 212:qE(a,b,g,f,8);break;case 213:oE(a,b,g,f,"FG"),a.E=new tA(g,f)}else 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b,c,d,e;if(a.kb){e=a.bb.a;c=a.B.b-a.X;b=a.B.a-3*a.X-a.R;Y(e,a.s);eA(e,0,0,c,b);d=a.cb?(BA(),EA):(BA(),GA);if((BA(),CA)==(BA(),CA))d==EA?e.a=pb:e.a=ob;d=new Qy(a.db);(e.n=d)&&d&&(e.b=' strokeweight="'+d.e+'px" ');for(d=1;d<=a.sb;++d){var f=a.eb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,r=void 0,w=void 0,H=w=o=m=void 0,B=n=void 0,N=m=r=o=i=void 0,O=m=i=void 0,V=h=o=h=void 0,ca=w=B=void 0,M=ca=r=n=l=B=m=r=H=N=n=void 0,M=h=n=o=o=N=M=V=i=O=O=H=V=n=n=O=V=void 0,w= -B=1,l=2,ca=3;f.v&&(eE(f),bE(f.k,1,f.k.sb,0),f.v=!1);1!=f.k.A&&(l*=f.k.A,ca*=f.k.A,i=1,0.7>f.k.A&&(i=1.2),i=J(13*f.k.A*i),f.k.j=new Sz(Ub,0,i),f.k.k=new IA((tp(),f.k.j)));f.k.z&&(Y(g,(rz(),xz)),iE(g,0,0,f.k.B.b-1,f.k.B.a-1));if(0!=f.s){if(-1==f.j){m=L(K(Math.round(12*l)));for(i=1;i<=f.s;++i)0<f.d[i]&&7>f.d[i]&&(Y(g,(MD(),QD)[f.d[i]]),h=g,o=J(f.I[i]-m/2),O=J(f.L[i]-m/2),V=M=m,jE(h,!0),kE(h,lE(h,o,O,M,V)));for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],0!=f.d[h]&&f.d[h]==f.d[m]&&(Y(g,(MD(),QD)[f.d[h]]),n=f.I[m]- -f.I[h],B=f.L[m]-f.L[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,r=3*ca*B,n=3*ca*w,O=v(I,q,-1,4,1),o=v(I,q,-1,4,1),O[0]=J(f.I[h]+r),o[0]=J(f.L[h]-n),O[1]=J(f.I[m]+r),o[1]=J(f.L[m]-n),O[2]=J(f.I[m]-r),o[2]=J(f.L[m]+n),O[3]=J(f.I[h]-r),o[3]=J(f.L[h]+n),m=g,h=O,jE(m,!0),kE(m,xE(m,h,o,4,!0)))}for(i=1;i<=f.t;++i){Y(g,(rz(),xz));h=f.G[i];m=f.H[i];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[m]&&Y(g,(MD(),QD)[f.d[h]]);if(3==f.A[i]||4==f.A[i])o=h,h=m,m=o;V=f.I[h];M=f.L[h];O=f.I[m];o=f.L[m];if(1!=f.r[i]||0!=f.A[i])n=O- -V,B=o-M,w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w;switch(f.r[i]){case 2:10<=f.A[i]&&Y(g,Bz);r=l*B;n=l*w;Z(g,L(K(Math.round(V+r))),L(K(Math.round(M-n))),L(K(Math.round(O+r))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(V-r))),L(K(Math.round(M+n))),L(K(Math.round(O-r))),L(K(Math.round(o+n))));Y(g,xz);break;case 3:m=L(K(Math.round(V)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);V=L(K(Math.round(ca*B)));M=L(K(Math.round(ca*w)));Z(g,m+V,h-M,O+V,o-M);Z(g,m-V,h+M,O-V,o+ -M);break;case 9:case 0:for(h=0;10>h;++h)H=V-(V-O)/10*h,N=M-(M-o)/10*h,Z(g,L(K(Math.round(H))),L(K(Math.round(N))),L(K(Math.round(H))),L(K(Math.round(N))));sE(g,f.k.j);m=yE(f.k.k);n=f.e[i];h=tb;null!=n&&(h=n);n=JA(f.k.k,h);V=L(K(Math.round((V+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));Y(g,Bz);tE(g,h,V,n);Y(g,xz);break;default:if(1==f.A[i]||3==f.A[i])r=ca*B,n=ca*w,N=v(I,q,-1,3,1),H=v(I,q,-1,3,1),N[0]=L(K(Math.round(O+r))),H[0]=L(K(Math.round(o-n))),N[1]=L(K(Math.round(V))),H[1]=L(K(Math.round(M))), -N[2]=L(K(Math.round(O-r))),H[2]=L(K(Math.round(o+n))),m=g,h=N,o=H,jE(m,!0),kE(m,xE(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){r=ca*B;n=ca*w;for(h=0;10>h;++h)H=V-(V-O)/10*h,N=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(H+r*m))),L(K(Math.round(N-n*m))),L(K(Math.round(H-r*m))),L(K(Math.round(N+n*m))))}else Z(g,L(K(Math.round(V))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(cE,k,-1,f.s+1,1);B=v(I,q,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++B[h],++B[m],w[h]= -w[h]/B[h]+o/B[h],w[m]=w[m]/B[m]+l/B[m];sE(g,f.k.j);m=yE(f.k.k);M=v(is,k,1,f.s+1,0);O=v(I,q,-1,f.s+1,1);o=v(I,q,-1,f.s+1,1);l=v(zE,k,52,f.s+1,0);for(i=1;i<=f.s;++i)h=AE(f,i),(null==h||1>h.length)&&(h=ta),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=JA(f.k.k,h),l[i]=BE(f,i,O[i],O[i],m,!1)):(V=w[i]<f.I[i],H=!0,1<B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(H=!1),2<B[i]&&(H=!1),1==B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(V=!0),n=h,N=j,f.k.Eb&&0<f.w[i]&&(N+= -Tb,1<f.w[i]&&(N+=f.w[i])),r=j,0!=f.z[i]&&(1<Kj(f.z[i])&&(r+=Kj(f.z[i])),0<f.z[i]?r+=ua:r+=za),V||!H?h=h+N+r+j:h=r+N+j+h,H||(n=h),M[i]=h,n=JA(f.k.k,n),r=JA(f.k.k,h),O[i]=n,o[i]=r,r=l[i]=BE(f,i,n,r,m,V),V=r.c+2+1,n=r.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(MD(),QD)[f.d[i]]),eA(g,r.c,r.d,r.b,r.a),1==f.j?0!=f.d[i]?Y(g,(MD(),QD)[f.d[i]]):Y(g,(rz(),xz)):Y(g,(MD(),eC)[f.b[i]]),tE(g,h,V,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],r=o[i],V=L(K($C(f.I[i]-n/2))),n=L(K($C(f.L[i]+~~(m/2)-1))),Y(g,(rz(),Bz)),tE(g, -ea+f.p[h][1],V+r,n);if(0<f.C||0<f.D)if(Y(g,104==f.k.b?(rz(),yz):(rz(),Dz)),0<f.C&&106!=f.k.b&&(r=l[f.C],iE(g,r.c,r.d,r.b,r.a)),0<f.D&&(h=f.G[f.D],m=f.H[f.D],n=f.I[m]-f.I[h],B=f.L[m]-f.L[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,r=(ca+1)*B,n=(ca+1)*w,N=v(I,q,-1,5,1),H=v(I,q,-1,5,1),N[0]=L(K($C(f.I[h]+r))),N[1]=L(K($C(f.I[m]+r))),H[0]=L(K($C(f.L[h]-n))),H[1]=L(K($C(f.L[m]-n))),N[3]=L(K($C(f.I[h]-r))),N[2]=L(K($C(f.I[m]-r))),H[3]=L(K($C(f.L[h]+n))),H[2]=L(K($C(f.L[m]+n))),N[4]=N[0],H[4]=H[0],106!= -f.k.b&&(ca=g,i=N,B=H,ca.n&&(jE(ca,!1),kE(ca,xE(ca,i,B,5,!0)))),106==f.k.b&&CE(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(rz(),yz));for(i=1;i<=f.s;++i)0<f.a[i]&&(r=l[i],iE(g,r.c,r.d,r.b,r.a))}}}a.y||(a.mb?(Y(e,(rz(),wz)),Z(e,c-1,0,c-1,b-1)):(Y(e,Fz(mC)),Z(e,c-1,0,c-1,b-1),Y(e,mC),Z(e,c-2,0,c-2,b-1),Y(e,OD),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(rz(),Bz)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new Sz(Ub,0,13),a.V=new IA(a.S),null!=a.ab&&(d=JA(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(rz(),xz)),sE(e,a.S),tE(e,a.ab,c,b)));uE(a.Nb,a.bb,a.X,2*a.X+a.R)}} -function qE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(I,q,-1,9,1);l=v(I,q,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.n&&(jE(b,!1),kE(b,xE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function DE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,mC);eA(d,0,0,b,c);a.mb?(Y(d,(rz(),wz)),c=13*(a.X+a.R),iE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,Fz(mC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,OD),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)hE(a,d,b,1),hE(a,d,b,2);a.b=c;uE(a.Nb,a.Kb,0,0)}} -function nE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);mE(a,b,c+m-i,f,d-4-i-1,e,h)} -function EE(a,b){var c,d,e,f,g,i,h;rC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=FE(b);h=new OB(b,g,!0);d=j;for(c=1;5>=c;++c)d=GE(h,g);c=WC(vB(Nn(d.substr(0,3)),10)).a;f=WC(vB(Nn(d.substr(3,3)),10)).a;GE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=GE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new HE(a,e)}bE(a,1,c,1);bE(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new HE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",cC(a),!1;null!=a.f&&a.Y&&iC(a.Y,a.f,!0);null!=a.i&& -a.Y&&iC(a.Y,a.i,!1);g=IE(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new JE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];bE(a,1,g,0)}cC(a);return!0} -function KE(a,b){var c,d,e,f,g,i,h,l;rC(a);c=f=0;l=new OB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=HB(l);a.sb=0;for(d=1;d<=g;++d)if(h=LB(l),Nn(h),!E(h,ah))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new vC(a,h);if(0==a.Y.s)return xC(a,"ERROR - problems in reading/processing molecule !"),hB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return xC(a,"ERROR - strange reaction - fixing !"),hB(),!1;if(3<i)return xC(a,"ERROR - strange reaction !"),hB(),!1;1<a.sb&&!e&&bC(a,of);e&&!a.Ab&&bC(a,Zf);!e&&a.Ab&& -bC(a,sf);e?(bE(a,1,f,1),bE(a,f+1,c-1,2),bE(a,c,a.sb,3)):bE(a,1,a.sb,0);cC(a);return!0}function qq(a,b){a.ib=!0;a.I=b} -function uq(a,b){var c,d;if(0==b)return!1;$D(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:nC(a);d=a.Z;d.a=d.b;d.b.c=null;LE(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;ME(a,JD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new yu("Cannot redo. Index is out of range."); -if(!d.a.c)throw new yu(Yb);d.a=d.a.c;ME(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=tt(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(qq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=bD(d),jC(a,d,!1),null!=a.qb&&QB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=tt(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(qq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=bD(d),jC(a,d,!1),null!=a.qb&&QB(a.qb,null));break;case 101:a.Fb&&DD(a.Fb);a.Fb=new NE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new OE(a):a.yb._b.c.$?PE(a.yb._b.c): -kC(a.yb);break;case 113:a.a&&DD(a.a);a.a=new NE(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,dC(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=QE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(cE,k,-1,4,1);dE(a.Y,d);a.kb=!0;a.Y=new TD(a.Y);d=J(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;wC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,RE(a.Y,a.Y.C),a.Y.C=0,aE(a)):0<a.Y.D&&(a.kb=!0,SE(a.Y,a.Y.D), -a.Y.D=0,aE(a));TE(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new yA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new qA(c),wA(i,g),g.c=c,Ly(g.d,a);Jx(a,i);a.D=i}xA(a.D,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(DD(a.n),a.n=null);0==a.Y.C&&(a.n=new NE(2,a));a.c=18; -break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,aE(a)),18==a.c&&(d=Sn((rq(),sq)._b.a.gb,Rg),UE(a.Y,a.Y.C,d),aE(a)),TE(a.Y))}cC(a);return!0} -function nq(a){var b,c,d;d=yC(a);c=j;if(a.Ab){var e,f,g;g=Lr([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)QE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(VE(g[1][0],3)+VE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ka+WE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ka+WE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new XE(a,a.eb,a.sb)),c=WE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function YE(a,b,c,d){var e;e=c;var f=d,g,i;(g=ZE(b),i=0!=(b.e&2),g||i)?(a.Ab?xA((!a.v&&(a.v=ZB(a,!0)),a.v),a,e,f):xA((!a.u&&(a.u=ZB(a,!1)),a.u),a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=$E(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){b=0;for(e=1;13>=e;++e)if(c<e*(a.X+a.R)){b=e;break}c=0;for(e=1;e<=$B+2;++e)if(d<e*(a.X+a.R)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",cC(a), -!0;if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=uq(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)RE(a.Y,a.Y.C),a.Y.C=0,aE(a);else{if(106==a.b)return!0;if(108==a.b)aF(a.Y,a.Y.C,0),aE(a);else if(157==a.b)aF(a.Y,a.Y.C,1),aE(a);else if(158==a.b)aF(a.Y,a.Y.C,-1),aE(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):aE(a); -else if(206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(230==a.b)a.N=3,aE(a);else if(233<=a.b&&262>a.b)cF(a.Y,!1),aE(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;UE(a.Y,a.Y.C,Sn(a.yb.e._b.a.gb,Rg));aE(a)}else if(105==a.b)dF(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Sn((rq(),sq)._b.a.gb,Rg),1>d.length&&(d=Nc),UE(a.Y,a.Y.C,d)),aE(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(0<a.Y.D)if(104==a.b)SE(a.Y, -a.Y.D),a.Y.D=0,aE(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])qq(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;RE(d,c);d.a[c]=0}a.Y.D=0;aE(a)}else if(201==a.b)eF(a.Y,a.Y.D),aE(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),aE(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,aE(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,aE(a); -else if(206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(107==a.b){if(!a.yb.b)return!0;d=Sn(a.yb.e._b.a.gb,Rg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;aE(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new gE(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(fF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<= -a.b&&229>=a.b?(a.Y.K=c,a.Y.N=d,a.N=2,bF(a.Y)):300<a.b?(fF(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Sn((rq(),sq)._b.a.gb,Rg),1>d.length&&(d=Nc),UE(a.Y,1,d))):230==a.b?hC(a,null):233<=a.b&&262>a.b?(fF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,cF(a.Y,!0)):hB();aE(a)}else e=!1;e&&(TE(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,cC(a))}return e} -function gF(a,b,c,d){var e,f;if(a.y||!a.gb||ZE(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=hF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)RE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),SE(b,e),0<hF(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){qq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,L(K(Math.round(h))));b.i[b.u]=b.s;0<hF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;qq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if($E(b)||ZE(b))ZD(a.Y,e),a.N= -5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(cE,k,-1,4,1);dE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;$D(a);a.kb=!0;cC(a);a.Lb=c;a.Mb=d;return!0} -function iF(a,b,c,d){var e,f,g;if(!a.y&&!ZE(b)){c-=a.X;d-=2*a.X;g=!1;f=0;b=1;a:for(;b<=a.sb;++b){e=a.eb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,r=void 0,l=void 0,o=0,r=((MD(),RD)?350:170)+1,n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<r&&(r=l,o=n);o*=-1;for(n=1;n<=e.s;++n)l=i-e.I[n],m=h-e.L[n],l=l*l+m*m,l<r&&(r=l,o=n);e=o;if(0!=e){a.eb[b].C=0<e?e:0;a.eb[b].D=0>e?-e:0;f=b;g=!0;0<a.eb[b].C&&null!=a.pb&&QB(a.pb,F(ZC,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= -0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;$D(a);a.kb=!0;cC(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} -function jF(a){if(a.y)return!0;a.ib=!1;a.O=ch;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=hF(b,b.s),6>b.y[c]&&(kF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),RE(b,b.s));b.B=!1;aE(a)}else a:{var b=a.Y,e,f;c=hF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):qq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],qq(b.k,"Not possible connection !")):(b.H[b.t]= -c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=L(K($C((b.I[b.E]+b.I[c])/2))),b.M[b.t]=L(K($C((b.L[b.E]+b.L[c])/2))))}}fE(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,JD(b),b.a.c=c),aE(a),a.q=!1)}else 5==a.N&&(fE(a.Y),aE(a));0<a.N&&(a.C=!1,$D(a),a.kb=!0,TE(a.Y),lF(a.Y),cC(a),a.N=0,a.e=!1);if(RD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,$D(a),a.kb=!0,cC(a);return!0}function $D(a){a.jb=!1;a.lb=!1;a.kb=!1} -function bC(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(sf)?a.Ab=!1:-1<b.indexOf(Zf)&&(a.Ab=!0);-1<b.indexOf("noautoez")?a.o=!1:-1<b.indexOf("autoez")&&(a.o=!0);-1<b.indexOf("nostereo")?a.Ib=!1:-1<b.indexOf("stereo")&&(a.Ib=!0); 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function bF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])EF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,EF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){qq(a.k,"ERROR - cannot add aromatic spiro ring 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-b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;r=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(r=-r,m=0);n=a.I[b]+o*e-r*g;r=a.L[b]+r*e+o*g;for(d=1;d<=i;++d)fF(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=r+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)fF(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)kF(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[BF(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[BF(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,q,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=L(K($C((a.I[b]+a.I[e])/2))),a.M[c]=L(K($C((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;kF(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=L(K($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=L(K($C((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(kF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=L(K($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K($C((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(kF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=L(K($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K($C((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(RE(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&DF(a,i);-1<l&&(a.C=l)} -function EF(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)fF(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function DF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=hF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function BF(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function FF(a,b,c){var d,e,f,g;e=ch;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Ks(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Ks(c[d])&&!ys(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Es(c[d],e)&&(b[d]=g,c[d]=ch,++f);if(f==a.s)break}return g==a.s} -function eE(a){var b,c,d;b=v(cE,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{dE(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;fE(a)}} -function dE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function aF(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=GF(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&qq(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?qq(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?qq(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?qq(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:qq(a.k,"Charge change not possible on the halogen !");break;case 18:qq(a.k, -"Use X button to change charge on the X atom !")}} -function IE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,q,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,q,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&RE(a,c);eE(a);qq(a.k,"Smaller part(s) removed !");return 1} -function hF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function lF(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];TE(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),TE(a));4==a.r[d]&&(a.r[d]=1)}} -function AF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function wC(a){var b;HF(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);fE(a);TE(a)} -function fF(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),iD(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),iD(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),iD(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),iD(a.d,b,a.d.length),a.d=b,b=v(is,k,1,c,0),iD(a.c,b,a.c.length),a.c=b,b=v(is,k,1,c,0),iD(a.n,b,a.n.length),a.n=b,b=v(cE,k,-1,c,1),iD(a.I,b,a.I.length),a.I=b,b=v(cE,k,-1,c,1),iD(a.L,b,a.L.length),a.L=b,b=Lr([c,7]),iD(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),iD(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function BE(a,b,c,d,e,f){var g;g=L(K($C(a.I[b]-c/2)));f||(g-=d-c);a=L(K($C(a.L[b]-~~(e/2))));return new sy(g-1-2,a-2,d+1+4,e+4)} -function kF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),iD(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),iD(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),iD(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),iD(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),iD(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),iD(a.M,c,a.M.length),a.M=c,b=v(is,k,1,b,0),iD(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function WE(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(MD(),aa);i+="JME 2013-04-10 "+new wD+"\n \n";i+=VE(a.s,3)+VE(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=nF(0.055999999999999994*(a.I[e]-c),10,4)+nF(0.055999999999999994*(g-a.L[e]),10,4)+nF(0,10,4);h=AE(a,e);1==h.length?h+=" ":2==h.length?h+=ea:3<h.length&&(h="Q "); -i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+VE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=VE(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:IF(a,e)&&(g=2),c=VE(a.G[e],3)+VE(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=VE(a.H[e],3)+VE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=VE(a.H[e],3)+VE(a.G[e],3)),i+=c+VE(g,3)+VE(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+VE(e,4)+VE(a.z[e],4)+aa);return i+"M END\n"} -function oF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,H,B,N,O,V,ca,M,ec,xc,Lf,wb,Hd,Id,Jd,hb,yc;o=v(I,q,-1,a.s+10,1);n=v(I,q,-1,a.s+10,1);l=v(I,q,-1,a.s+1,1);m=v(I,q,-1,7,1);wb=v(I,q,-1,a.s+1,1);w=v(JF,k,-1,a.s+1,2);H=v(JF,k,-1,a.t+1,2);ec=0;if(0==a.s)return j;IE(a,!0);Lf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Lf=!1;break}if(a.k.r&&Lf){KF(a);lF(a);LF(a,H);MF(a,w,H);var Db,ld,Se,Xb,ne,md,nd,db,JG,Ld,t,wa,jm,km,Nr,Ze,Ma,lm,mm,Bc,nm;Db=v(I,q,-1,a.s+1,1);ld=v(I,q,-1,a.s+1,1);db=v(NF,k,-1,a.s+1,3);var Or=a.s,om, -eh,Pr,Yf,mj,te,$e;mj=v(NF,k,-1,Or+2,3);te=v(I,q,-1,100,1);$e=5;Yf=0;te[0]=3;mj[1]=kh;mj[2]=lh;Pr=2;if(!(3>Or))for(;$e<te[Yf]*te[Yf];){eh=0;for(om=!0;om&&eh<=Yf&&$e>=te[eh]*te[eh];)0==$e%te[eh]?om=!1:++eh;if(om){mj[++Pr]=Hs($e);if(Pr>=Or)break;Yf<te.length-1&&(++Yf,te[Yf]=$e)}$e+=2}for(t=1;t<=a.s;++t){for(wa=mm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(mm*=a.f[wa]);lm=a.b[t];18==lm&&(nm=a.n[t],md=nm.charCodeAt(0)-65+1,nd=0,1<nm.length&&(nd=nm.charCodeAt(1)-97),0>md&&(md=0),0>nd&&(nd=0),lm=28*md+nd); -Ze=0;-2>a.z[t]?Ze=1:-2==a.z[t]?Ze=2:-1==a.z[t]?Ze=3:1==a.z[t]?Ze=4:2==a.z[t]?Ze=5:2<a.z[t]&&(Ze=6);Bc=1;db[t]=Hs(mm);Bc*=126;db[t]=Cs(db[t],Hs(a.w[t]*Bc));Bc*=7;db[t]=Cs(db[t],Hs(Ze*Bc));Bc*=7;db[t]=Cs(db[t],Hs(lm*Bc));Bc*=783;db[t]=Cs(db[t],Hs(a.y[t]*Bc))}for(ne=0;!FF(a,Db,db);){Nr=!1;for(t=1;t<=a.s;++t)Db[t]!=ld[t]&&(ld[t]=Db[t],Nr=!0);if(Nr){for(t=1;t<=a.s;++t){db[t]=dh;for(wa=1;wa<=a.y[t];++wa)db[t]=Ls(db[t],mj[Db[a.F[t][wa]]])}ne=0}else if(0<ne){for(t=1;t<=a.s;++t)db[t]=dh;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Db[t]==Db[wa]){db[t]=kh;break a}}else{for(t=1;t<=a.s;++t){db[t]=dh;for(wa=1;wa<=a.y[t];++wa)Se=a.F[t][wa],db[t]=Ls(db[t],Hs(a.b[Se]*a.f[BF(a,t,Se)]))}ne=1}FF(a,Db,db);for(t=1;t<=a.s;++t)db[t]=Hs(ld[t]*a.s+Db[t])}for(t=1;t<=a.s;++t)ld[t]=Db[t];for(Ma=1;Ma<=a.s;++Ma)for(t=1;t<=a.s;++t)if(ld[t]==Ma){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Ma];a.z[t]=a.z[Ma];a.I[t]=a.I[Ma];a.L[t]=a.L[Ma];a.y[t]=a.y[Ma];a.b[Ma]=a.b[0];a.z[Ma]=a.z[0]; -a.I[Ma]=a.I[0];a.L[Ma]=a.L[0];a.y[Ma]=a.y[0];ld[t]=ld[Ma];ld[Ma]=Ma;a.n[0]=a.n[t];a.n[t]=a.n[Ma];a.n[Ma]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Ma];a.c[Ma]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Ma];a.w[Ma]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Db[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Db[a.G[t]],a.H[t]=Db[a.H[t]],a.G[t]>a.H[t]&&(Ld=a.G[t],a.G[t]=a.H[t],a.H[t]=Ld,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){km=jm= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<jm?(jm=a.G[wa],km=a.H[wa],Xb=wa):a.G[wa]==jm&&a.H[wa]<km&&(km=a.H[wa],Xb=wa);Ld=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Ld;Ld=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Ld;Ld=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Ld;Ld=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Ld;JG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=JG}wC(a);TE(a);LF(a,H);MF(a,w,H)}else{LF(a,H);a.f=v(I,q,-1,a.t+1,1);for(r=1;r<=a.t;++r)a.f[r]=a.r[r]}c=1;a.a=v(I,q,-1,a.s+1,1);yc=1;a.a[1]=1;for(ca=0;;){M=0;for(r=1;r<=a.y[c];++r)if(g=a.F[c][r],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=wb[c]){xc=!0;for(N=1;N<=ec;++N)if(o[N]==c&&n[N]==g||o[N]==g&&n[N]==c){xc=!1;break}xc&&(++ec,o[ec]=c,n[ec]=g)}}else m[++M]=g;if(0==M){if(yc==a.s)break;c=l[ca--]}else if(1==M)wb[m[1]]=c,c=m[1],a.a[c]=++yc;else{l[++ca]=c;e=0;for(r=1;r<=M;++r)if(h=BF(a,m[r],c),!H[h]){e=m[r];break}if(0==e)for(r=1;r<=M;++r)if(h=BF(a,m[r],c),2==a.f[h]||3==a.f[h]){e=m[r];break}0==e&&(e=m[1]);wb[e]=c;c=e;a.a[e]=++yc}}wb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);O=v(JF,k,-1,a.s+1,2);Hd=v(JF,k,-1,a.s+1,2);f=yc=ca=0; -for(r=1;r<=a.s;++r)if(1==a.a[r]){c=r;break}a:for(;;){0<f&&(wb[c]=f);b[++yc]=c;for(a.a[c]=0;;){M=e=0;V=a.s+1;r=1;b:for(;r<=a.y[c];++r){g=a.F[c][r];for(B=1;B<=ec;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.a[g]&&(++M,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ca)break a;Hd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Id=v(I,q,-1,a.t+1,1);Jd=v(I,q,-1,a.s+1,1);if(a.k.Ib){var LG=wb,NK=ec,Qr,MG,fh,ue,Rr,Sr,Ka,nj,Tr;fh=v(I,q,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)fh[b[Ka]]=Ka;Rr=v(JF, -k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)Qr=b[Ka],MG=LG[Qr],ue=BF(a,Qr,MG),0!=ue&&(OF(a,ue,fh,Id,H),Rr[ue]=!0);for(Ka=1;Ka<=a.t;++Ka)Rr[Ka]||OF(a,Ka,fh,Id,H);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){Sr=Tr=0;for(nj=1;nj<=a.y[Ka];++nj){ue=BF(a,Ka,a.F[Ka][nj]);if(5==a.f[ue])continue a;1==a.r[ue]&&0!=PF(a,ue,Ka)&&++Tr;2==a.r[ue]&&(Sr=a.F[Ka][nj])}if(0!=Tr)if(0<Sr){var ga=a,OG=Ka,af=fh,Pc=Jd,gc=void 0,oj=void 0,Cc=void 0,ve=void 0,Dc=void 0,pm=void 0,qm=void 0,rm=void 0,Md=void 0,Qc=void 0,Rc=void 0, -Ur=void 0,pj=void 0,Nd=void 0,qj=void 0,we=void 0,rj=void 0,Vr=void 0,sj=void 0,xe=void 0,PG=void 0,bf=void 0,QG=void 0,Wr=void 0,tj=void 0,cf=void 0,Rc=1,oj=OG,gc=v(I,q,-1,ga.s+1,1);for(gc[1]=OG;;){Ur=!1;for(Qc=1;Qc<=ga.y[oj];++Qc)if(Cc=ga.F[oj][Qc],!(Cc==gc[1]||Cc==gc[Rc-1]))if(ve=BF(ga,oj,Cc),2==ga.r[ve]&&5!=ga.f[ve]){oj=gc[++Rc]=Cc;Ur=!0;break}if(!Ur)break}if(!(0==Rc%2||2>ga.y[gc[Rc]]||3<ga.y[gc[Rc]])){cf=gc[1];Dc=gc[~~((Rc+1)/2)];Md=gc[Rc];bf=xe=we=Nd=0;Wr=Vr=!1;for(Qc=1;Qc<=ga.y[cf];++Qc)Cc= -ga.F[cf][Qc],ve=BF(ga,cf,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==Nd?Nd=Cc:we=Cc);0<af[we]&&af[Nd]>af[we]&&(pm=Nd,Nd=we,we=pm);pj=Nd;0==Nd&&(pj=we,Vr=!0);for(Qc=1;Qc<=ga.y[Md];++Qc)Cc=ga.F[Md][Qc],ve=BF(ga,Md,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==xe?xe=Cc:bf=Cc);0<af[bf]&&af[xe]>af[bf]&&(pm=xe,xe=bf,bf=pm);sj=xe;0==xe&&(sj=bf,Wr=!0);qj=PF(ga,BF(ga,cf,Nd),cf);rj=PF(ga,BF(ga,cf,we),cf);PG=PF(ga,BF(ga,Md,xe),Md);QG=PF(ga,BF(ga,Md,bf),Md);1<(0>qj+rj?-(qj+rj):qj+rj)||0!=PG||0!=QG?qq(ga.k,"Bad stereoinfo on allene !"): -(qm=ga.I[gc[Rc-1]]-ga.I[Md],rm=ga.L[gc[Rc-1]]-ga.L[Md],tj=Math.sqrt(qm*qm+rm*rm),0.001>tj&&(tj=0.001),0<(ga.L[sj]-ga.L[gc[Rc-1]])*(qm/tj)-(ga.I[sj]-ga.I[gc[Rc-1]])*(rm/tj)?Pc[Dc]=1:Pc[Dc]=-1,Vr&&(Pc[Dc]*=-1),Wr&&(Pc[Dc]*=-1),pj==Nd&&0>qj&&(Pc[Dc]*=-1),pj==we&&0>rj&&(Pc[Dc]*=-1),af[pj]>af[sj]&&(Pc[Dc]*=-1))}}else b:{var qb=a,Wa=Ka,Xr=LG,RG=fh,SG=o,TG=n,OK=NK,sm=Jd,tm=void 0,Sc=void 0,Yr=void 0,gh=void 0,ya=void 0,hh=void 0,pd=void 0,uj=void 0,Od=void 0,Ob=void 0,da=void 0,ba=void 0,ye=void 0,um=void 0, -Tc=void 0,G=void 0,vm=void 0,ba=v(I,q,-1,4,1),um=v(I,q,-1,4,1),vj=void 0,Uc=void 0,wm=void 0,xm=void 0,Zr=void 0,wj=void 0,wj=-1;0<Xr[Wa]&&(ba[++wj]=Xr[Wa]);for(Uc=1;Uc<=OK;++Uc)SG[Uc]==Wa&&(ba[++wj]=TG[Uc]),TG[Uc]==Wa&&(ba[++wj]=SG[Uc]);for(Uc=wj+1;Uc<qb.y[Wa];++Uc){Zr=qb.s+1;wm=1;c:for(;wm<=qb.y[Wa];++wm){vj=qb.F[Wa][wm];for(xm=0;xm<Uc;++xm)if(vj==ba[xm])continue c;RG[vj]<Zr&&(Zr=RG[vj],ba[Uc]=vj)}}0==Xr[Wa]&&0<qb.w[Wa]?(ba[3]=ba[2],ba[2]=ba[1],ba[1]=ba[0],ba[0]=-1):0<qb.w[Wa]&&(ba[3]=ba[2],ba[2]= -ba[1],ba[1]=-1);for(ya=uj=hh=gh=vm=pd=Ob=0;4>ya;++ya)0>=ba[ya]||(tm=BF(qb,Wa,ba[ya]),um[ya]=PF(qb,tm,Wa),0<um[ya]?(++Ob,vm=ba[ya],hh=ba[ya]):0>um[ya]?(++pd,gh=ba[ya],hh=ba[ya]):uj=ba[ya]);Od=Ob+pd;G=v(I,q,-1,4,1);Tc=0;if(3==qb.y[Wa]){if(1==Ob&&1==pd||3==Od&&0<Ob&&0<pd){qq(qb.k,"Error in C3H stereospecification !");break b}ye=ba[0];1==Od?ye=hh:2==Od&&(ye=uj);da=zF(qb,Wa,ye,ba);G[0]=hh;G[1]=-1;G[2]=da[2];G[3]=da[1];0<Ob?Tc=1:Tc=-1}else if(4==qb.y[Wa])if(1==Od)da=zF(qb,Wa,hh,ba),G[0]=da[0],G[1]=da[3], -G[2]=da[2],G[3]=da[1],0<Ob?Tc=1:Tc=-1;else{ye=ba[0];1<uj&&(ye=uj);1==Ob?ye=vm:1==pd&&(ye=gh);da=zF(qb,Wa,ye,ba);Sc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)tm=BF(qb,Wa,da[ya]),Sc[ya]=PF(qb,tm,Wa);if(4==Od){if(0==Ob||0==pd){qq(qb.k,"Error in C4 stereospecification !");break b}if(1==Ob||1==pd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],Tc=Sc[0];else{for(ya=0;4>ya;++ya)-1==Sc[ya]&&(Sc[ya]=0);Od=2}}else if(3==Od)if(3==Ob||3==pd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],0<Ob?Tc=-1:Tc=1;else{1==Ob?Ob=Yr=1:pd= -Yr=-1;for(ya=0;4>ya;++ya)Sc[ya]==Yr&&(Sc[ya]=0);Od=2}if(2==Od)if(1==Ob&&1==pd)da[1]==gh?(da[1]=da[2],da[2]=da[3]):da[2]==gh&&(da[2]=da[3]),G[0]=vm,G[1]=gh,G[2]=da[2],G[3]=da[1],Tc=1;else{if(Sc[0]==Sc[1]||Sc[1]==Sc[2]){qq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Sc[0]?(G[0]=da[0],G[1]=da[2],G[2]=da[1],G[3]=da[3]):(G[0]=da[1],G[1]=da[3],G[2]=da[2],G[3]=da[0]);1<Ob?Tc=1:Tc=-1}}var jb=void 0;ba[0]==G[1]?(jb=G[0],G[0]=G[1],G[1]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[0]==G[2]?(jb=G[2],G[2]=G[0], -G[0]=jb,jb=G[1],G[1]=G[3],G[3]=jb):ba[0]==G[3]&&(jb=G[3],G[3]=G[0],G[0]=jb,jb=G[1],G[1]=G[2],G[2]=jb);ba[1]==G[2]?(jb=G[1],G[1]=G[2],G[2]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[1]==G[3]&&(jb=G[1],G[1]=G[3],G[3]=jb,jb=G[2],G[2]=G[3],G[3]=jb);G[2]==ba[2]?sm[Wa]=1:G[2]==ba[3]?sm[Wa]=-1:qq(qb.k,"Error in stereoprocessing ! - t30");sm[Wa]*=Tc}}}hb=new hD;i=v(I,q,-1,a.s+1,1);for(r=1;r<=a.s;++r)i[b[r]]=r;for(r=1;r<=a.s;++r){c=b[r];O[c]&&bn(hb.a,ra);0<wb[r]&&QF(a,c,wb[c],hb,Id);var ih=w[c],Fb=void 0,xj=void 0, -jh=void 0,R=void 0,R=Nc,Fb=!1;0!=a.z[c]&&(Fb=!0);0!=Jd[c]&&(Fb=!0);jh=-1;for(xj=1;xj<=a.x;++xj)if(a.p[xj][0]==c){jh=a.p[xj][1];break}-1<jh&&(Fb=!0);a.k.Hb&&0<a.d[c]&&(Fb=!0,jh=1);switch(a.b[c]){case 2:R=Ab;break;case 3:ih?R="c":R=Eb;break;case 4:ih?(R=pf,0<a.w[c]&&(Fb=!0)):R=cc;break;case 5:ih?R="o":R=lc;break;case 7:ih?(R="p",0<a.w[c]&&(Fb=!0)):R=nc;break;case 8:ih?R=ig:R=Ac;break;case 13:ih?R=lg:R=Fc;Fb=!0;break;case 6:R=Gc;Fb=!0;break;case 9:R=Pb;break;case 10:R=Jb;break;case 11:R=Cb;break;case 12:R= -Vb;break;case 1:R=Tb;Fb=!0;break;case 19:R=oc;Fb=!0;break;case 20:R=pc;Fb=!0;break;case 21:R=qc;Fb=!0;break;case 22:R=rc;Fb=!0;break;case 18:Fb=!0,R=a.n[c],(E(R,ta)||E(R,Zc)||E(R,vb))&&(Fb=!1)}Fb&&(R=Oc+R,1==Jd[c]?R+=ub:-1==Jd[c]&&(R+="@@"),1==a.w[c]?R+=Tb:1<a.w[c]&&(R+=Tb+a.w[c]),0!=a.z[c]&&(0<a.z[c]?R+=ua:R+=za,1<Kj(a.z[c])&&(R+=Kj(a.z[c]))),-1<jh&&(R+=kb+jh),R+=Wc);bn(hb.a,R);for(B=1;B<=ec;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&QF(a,o[B],n[B],hb,Id),9<B&&bn(hb.a,"%"),cn(hb,j+ -(new T(B)).a);Hd[c]&&bn(hb.a,sa)}return Rn(hb.a)} -function RE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)nC(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function SE(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&RE(a,c);0==a.y[d]&&RE(a,d)} -function KF(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=BF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&RE(a,c)}}}function HF(a){var b;b=a.b.length;a.F=Lr([b,7]);a.y=v(I,q,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function MF(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,q,-1,a.t+1,1);o=v(JF,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[BF(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:IF(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(JF,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function fE(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=L(K($C((a.I[b]+a.I[c])/2))),a.M[d]=L(K($C((a.L[b]+a.L[c])/2)))}function LF(a,b){var c;for(c=1;c<=a.t;++c)CE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function AE(a,b){var c;c=(MD(),fC)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function IF(a,b){return 2==a.r[b]?!0:!1}function CE(a,b,c){var d,e,f,g;g=1;a.a=v(I,q,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function dF(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=Lr([b+5,2]),iD(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function dC(a){var b;a.x=0;a.q=0;oF(a);for(b=1;b<=a.s;++b)a.C=b,dF(a);a.C=0} -function QE(a){var b,c;b=v(cE,k,-1,4,1);dE(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function ZD(a,b){var c,d,e,f,g,i,h,l;c=v(cE,k,-1,4,1);dE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;dE(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function mF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function UE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&aD(c,Wc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(va)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(ja)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Tb);g=Jj(c.indexOf(ua),c.indexOf(za));if(-1<d){i=tu(c,d+1);try{a.k.x=vB(i,10)}catch(h){if(h=Di(h),y(h,73))a.k.x=0;else throw h;}a.C=b;dF(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=E(d,Eb)?3:E(d,Ab)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,Ac)?8:E(d,Pb)?9:E(d,Jb)?10:E(d,Cb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Fc)?13:E(d,Gc)?6:E(d,oc)?19:E(d,pc)?20:E(d,qc)?21:E(d,rc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=JC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=JC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=JC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=JC(c,g++);for(;45==e;)--d,e=JC(c,g++)}a.z[b]=d}}} -function iC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new PB(b);try{for(;b.j=IB(b,b.a),b.j<b.i;)d=WC(vB(LB(b),10)).a,c=e=WC(vB(LB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Di(f),y(f,73))$m(f);else throw f;}}function QF(a,b,c,d,e){b=BF(a,b,c);5!=a.f[b]&&IF(a,b)?bn(d.a,rb):3==a.r[b]?bn(d.a,ja):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),bn(d.a,e)):1==e[b]?bn(d.a,Va):-1==e[b]&&bn(d.a,Vc)} -function eF(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,qq(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:qq(a.k,"Stereomarking allowed only on single and double bonds!")} -function OF(a,b,c,d,e){var f,g,i,h,l,m,o,n,r;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=BF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=BF(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=BF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=BF(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,r=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=r?0-r:r))qq(a.k,"Not unique E/Z geometry !");else{i=BF(a,b,e);f=BF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=BF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<r||0>o&&0>r?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function GF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=BF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(IF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function PF(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function TE(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=GF(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function gE(a){yF(this);this.k=a;this.x=this.t=this.s=0} -function 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f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,k,-1,9,1);l=v(H,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(mG(b,!1),nG(b,AG(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function GG(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,qE);XB(d,0,0,b,c);a.nb?(X(d,(jB(),oB)),c=13*(a.Y+a.S),lG(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,xB(qE)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,RF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)kG(a,d,b,1),kG(a,d,b,2);a.c=c;xG(a.Ob,a.Lb,0,0)}} -function qG(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);pG(a,b,c+m-i,f,d-4-i-1,e,h)} -function HG(a,b){var c,d,e,f,g,i,h;vE(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=IG(b);h=new FD(b,g,!0);d=j;for(c=1;5>=c;++c)d=JG(h,g);c=ZE(mD(ko(d.substr(0,3)),10)).b;f=ZE(mD(ko(d.substr(3,3)),10)).b;JG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=JG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new KG(a,e)}eG(a,1,c,1);eG(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new KG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",QD(a),!1;null!=a.i&&a.Z&&kE(a.Z,a.i,!0);null!=a.j&& -a.Z&&kE(a.Z,a.j,!1);g=LG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new MG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];eG(a,1,g,0)}QD(a);return!0} -function NG(a,b){var c,d,e,f,g,i,h,l;vE(a);c=f=0;l=new 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redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new bw("Cannot redo. Index is out of range."); -if(!d.b.d)throw new bw(ac);d.b=d.b.d;PG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Tr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=fF(d),lE(a,d,!1),null!=a.rb&&HD(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Tr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=fF(d),lE(a,d,!1),null!=a.rb&&HD(a.rb,null));break;case 101:a.Gb&&GF(a.Gb);a.Gb=new QG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new RG(a):a.zb.ac.d.hb?SG(a.zb.ac.d): -oE(a.zb);break;case 113:a.b&&GF(a.b);a.b=new QG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,fE(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=TG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(fG,r,-1,4,1);gG(a.Z,d);a.lb=!0;a.Z=new WF(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;AE(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,UG(a.Z,a.Z.D),a.Z.D=0,dG(a)):0<a.Z.E&&(a.lb=!0,VG(a.Z,a.Z.E), -a.Z.E=0,dG(a));WG(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new qC;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new iC(c),oC(i,g),g.d=c,DA(g.e,a);Cz(a,i);a.E=i}pC(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(GF(a.o),a.o=null);0==a.Z.D&&(a.o=new QG(2,a));a.d=18; -break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,dG(a)),18==a.d&&(d=xo((Ur(),Vr).ac.b.pb,dh),XG(a.Z,a.Z.D,d),dG(a)),WG(a.Z))}QD(a);return!0} -function qr(a){var b,c,d;d=CE(a);c=j;if(a.Bb){var e,f,g;g=At([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)TG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(YG(g[1][0],3)+YG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+ZG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+ZG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new $G(a,a.fb,a.tb)),c=ZG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function aH(a,b,c,d){var e;e=c;var f=d,g,i;(g=bH(b),i=0!=(b.f&2),g||i)?(a.Bb?pC((!a.w&&(a.w=bE(a,!0)),a.w),a,e,f):pC((!a.v&&(a.v=bE(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=cH(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=cE+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",QD(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Xr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)UG(a.Z,a.Z.D),a.Z.D=0,dG(a);else{if(106==a.c)return!0;if(108==a.c)dH(a.Z,a.Z.D,0),dG(a);else if(157==a.c)dH(a.Z,a.Z.D,1),dG(a);else if(158==a.c)dH(a.Z,a.Z.D,-1),dG(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):dG(a); -else if(206<=a.c&&229>=a.c)a.O=2,eH(a.Z),dG(a);else if(230==a.c)a.O=3,dG(a);else if(233<=a.c&&262>a.c)fH(a.Z,!1),dG(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;XG(a.Z,a.Z.D,xo(a.zb.f.ac.b.pb,dh));dG(a)}else if(105==a.c)gH(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=xo((Ur(),Vr).ac.b.pb,dh),1>d.length&&(d=Rc),XG(a.Z,a.Z.D,d)),dG(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,eH(a.Z),dG(a);else if(0<a.Z.E)if(104==a.c)VG(a.Z, -a.Z.E),a.Z.E=0,dG(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Tr(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;UG(d,c);d.b[c]=0}a.Z.E=0;dG(a)}else if(201==a.c)hH(a.Z,a.Z.E),dG(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),dG(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,dG(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,dG(a); -else if(206<=a.c&&229>=a.c)a.O=2,eH(a.Z),dG(a);else if(107==a.c){if(!a.zb.c)return!0;d=xo(a.zb.f.ac.b.pb,dh);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;dG(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new jG(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(iH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<= -a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,eH(a.Z)):300<a.c?(iH(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=xo((Ur(),Vr).ac.b.pb,dh),1>d.length&&(d=Rc),XG(a.Z,1,d))):230==a.c?jE(a,null):233<=a.c&&262>a.c?(iH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,fH(a.Z,!0)):ZC();dG(a)}else e=!1;e&&(WG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,QD(a))}return e} -function jH(a,b,c,d){var e,f;if(a.z||!a.hb||bH(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=kH(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.v)UG(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),VG(b,e),0<kH(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){Tr(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;$(b,L(K(Math.round(h))));b.j[b.v]=b.t;0<kH(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Tr(b.n,e+j)}else i=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(i/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(cH(b)||bH(b))bG(a.Z,e),a.O= -5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=v(fG,r,-1,4,1);gG(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.c-b.n.Y&&0<h&&h<b.n.C.b-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;cG(a);a.lb=!0;QD(a);a.Mb=c;a.Nb=d;return!0} -function lH(a,b,c,d){var e,f,g;if(!a.z&&!bH(b)){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.tb;++b){e=a.fb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((PF(),UF)?350:170)+1,n=1;n<=e.u;++n)l=i-e.K[n],m=h-e.N[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;0<a.fb[b].D&&null!=a.qb&&HD(a.qb,F(bF,r,122,[new R(a.e),new R(a.Z.D)]));break a}else if(0<a.fb[b].D||0< -a.fb[b].E)a.fb[b].D=0,a.fb[b].E=0,g=!0}if(g){for(b=a.e+1;b<=a.tb;++b)a.fb[b].D=0,a.fb[b].E=0;a.D=!1;cG(a);a.lb=!0;QD(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} -function mH(a){if(a.z)return!0;a.jb=!1;a.P=nh;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=kH(b,b.t),6>b.z[c]&&(nH(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),UG(b,b.t));b.C=!1;dG(a)}else a:{var b=a.Z,e,f;c=kH(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):Tr(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],Tr(b.n,"Not possible connection !")):(b.I[b.u]= -c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=L(K(cF((b.J[b.F]+b.J[c])/2))),b.N[b.u]=L(K(cF((b.M[b.F]+b.M[c])/2))))}}iG(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,MF(b),b.b.d=c),dG(a),a.r=!1)}else 5==a.O&&(iG(a.Z),dG(a));0<a.O&&(a.D=!1,cG(a),a.lb=!0,WG(a.Z),oH(a.Z),QD(a),a.O=0,a.f=!1);if(UF&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,cG(a),a.lb=!0,QD(a);return!0}function cG(a){a.kb=!1;a.mb=!1;a.lb=!1} -function eE(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Kf)?a.Bb=!1:-1<b.indexOf(gg)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); 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-1;++a.z[a.D];nH(a);a.s[a.u]=1;203==a.n.c&&(a.s[a.u]=2);204==a.n.c&&(a.s[a.u]=3);a.H[a.u]=a.D;a.I[a.u]=a.t;201==a.n.c&&hH(a,a.u);a.G[a.t][1]=a.D;a.G[a.D][a.z[a.D]]=a.t;a.K[a.u]=L(K(cF((a.J[a.D]+a.J[a.t])/2)));a.N[a.u]=L(K(cF((a.M[a.D]+a.M[a.t])/2)));a.L=a.J[a.t];a.O=a.M[a.t]} -function fH(a,b){var c;a.F=a.D;c=0;if(233==a.n.c||237==a.n.c||236==a.n.c||239==a.n.c||251==a.n.c||252==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.p=!1,a.D=a.t-1,$(a,0),a.D=a.t-2,$(a,0),237==a.n.c&&(a.c[a.t]=10,a.c[a.t-1]=10,a.c[a.t-2]=10),236==a.n.c&&(a.c[a.t]=9,a.c[a.t-1]=9,a.c[a.t-2]=9),239==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t-2]=5,a.c[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),252==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t-2]=4,a.c[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),251==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t- -2]=5,a.c[a.t-3]=7,a.s[a.u]=2),c=4;else if(244==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.c[a.t]=8,a.D=a.t,a.p=!0,$(a,0),a.p=!1,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-2,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=5;else if(234==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,a.n.wb&&dH(a,a.D,1),$(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.n.wb?(a.s[a.u]=1,dH(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)$(a,0),a.D= -a.t,$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t-2,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=4;else if(260==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=4,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(261==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(241==a.n.c)$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=4;else if(243==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),c=3;else if(238==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]= -3,a.p=!1,c=2;else if(249==a.n.c)$(a,0),a.D=a.t,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=2;else if(250==a.n.c)$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=1;else if(245==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.D=a.t,a.s[a.u]=3,$(a,0),a.p=!1,c=3;else if(242==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]=3,a.c[a.t]=4,a.p=!1,c=2;else if(254==a.n.c)$(a,0),a.c[a.t]=9,c=1;else if(255==a.n.c)$(a,0),a.c[a.t]=10,c=1;else if(256==a.n.c)$(a,0),a.c[a.t]=11,c=1;else if(257==a.n.c)$(a,0),a.c[a.t]=12,c=1;else if(258==a.n.c)$(a,0),a.c[a.t]=4, -c=1;else if(259==a.n.c)$(a,0),a.c[a.t]=5,c=1;else if(246==a.n.c)$(a,0),a.D=a.t,$(a,0),c=2;else if(247==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=3;else if(248==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=4;else if(253==a.n.c){var d,e,f,g,i,h,l,m,o,n,q;if(a.n.Kb){c=0;m=a.n.Kb;for(l=1;l<=m.y;++l)d=m.q[l][0],1==m.q[l][1]&&(c=d);d=a.t;l=a.D;$(a,0);e=a.J[a.t];g=a.M[a.t];UG(a,a.t);e=a.J[l]-e;g=a.M[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.t;++h)iH(a),a.c[a.t]=m.c[h],a.A[a.t]=m.A[h], -a.x[a.t]=m.x[h],a.J[a.t]=m.J[h],a.M[a.t]=m.M[h];for(h=1;h<=m.u;++h)nH(a),a.H[a.u]=m.H[h]+d,a.I[a.u]=m.I[h]+d,a.s[a.u]=m.s[h];AE(a);a.D=c+d;$(a,0);m=a.J[a.t];n=a.M[a.t];UG(a,a.t);f=a.J[c+d]-m;i=a.M[c+d]-n;h=Math.sqrt(f*f+i*i);i/=h;f/=h;for(h=d+1;h<=a.t;++h)a.J[h]-=m,a.M[h]-=n,o=a.J[h]*f+a.M[h]*i,q=a.M[h]*f-a.J[h]*i,a.J[h]=o,a.M[h]=q,o=-a.J[h]*e+a.M[h]*g,q=-a.M[h]*e-a.J[h]*g,a.J[h]=o,a.M[h]=q,a.J[h]+=a.J[l],a.M[h]+=a.M[l];nH(a);a.H[a.u]=l;a.I[a.u]=c+d;AE(a);b&&(UG(a,l),hG(a))}c=4}FH(a,c);a.D=a.F;b&& -(a.D=0)} -function EH(a,b,c,d){var e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function eH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])GH(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,GH(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Tr(a.n,"ERROR - cannot add aromatic spiro ring !");a.n.O=9; -return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[DH(a,a.D,a.G[a.D][d])],2<d||1!=b){Tr(a.n,"ERROR - spiro ring not possible here !");a.n.O=9;return}b=v(fG,r,-1,2,1);EH(a,a.D,h,b);e=a.J[a.D]-b[0];g=a.M[a.D]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)iH(a),o=f*d+1.5707963267948966,a.J[a.t]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.E){b=a.H[a.E];c=a.I[a.E];d=0;2==a.z[b]?a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]:2==a.z[c]&&(a.G[c][1]!= -b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)iH(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)iH(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)nH(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[DH(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[DH(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(cF((a.J[b]+a.J[e])/2))),a.N[c]=L(K(cF((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;nH(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(cF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(cF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(nH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(cF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(cF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(nH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(cF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(cF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(UG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&FH(a,i);-1<l&&(a.D=l)} -function GH(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)iH(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function FH(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=kH(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function DH(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function HH(a,b,c){var d,e,f,g;e=nh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(mu(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)mu(c[d])&&!au(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)gu(c[d],e)&&(b[d]=g,c[d]=nh,++f);if(f==a.t)break}return g==a.t} -function hG(a){var b,c,d;b=v(fG,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{gG(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;iG(a)}} -function gG(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function dH(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=IH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Tr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Tr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Tr(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Tr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Tr(a.n,"Charge change not possible on the halogen !");break;case 18:Tr(a.n, -"Use X button to change charge on the X atom !")}} -function LG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&UG(a,c);hG(a);Tr(a.n,"Smaller part(s) removed !");return 1} -function kH(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function oH(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];WG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),WG(a));4==a.s[d]&&(a.s[d]=1)}} -function CH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function AE(a){var b;JH(a);b=a.s.length;a.K=v(H,k,-1,b,1);a.N=v(H,k,-1,b,1);iG(a);WG(a)} -function iH(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,k,-1,c,1),lF(a.c,b,a.c.length),a.c=b,b=v(H,k,-1,c,1),lF(a.A,b,a.A.length),a.A=b,b=v(H,k,-1,c,1),lF(a.x,b,a.x.length),a.x=b,b=v(H,k,-1,c,1),lF(a.e,b,a.e.length),a.e=b,b=v(Lt,r,1,c,0),lF(a.d,b,a.d.length),a.d=b,b=v(Lt,r,1,c,0),lF(a.o,b,a.o.length),a.o=b,b=v(fG,r,-1,c,1),lF(a.J,b,a.J.length),a.J=b,b=v(fG,r,-1,c,1),lF(a.M,b,a.M.length),a.M=b,b=At([c,7]),lF(a.G,b,a.G.length),a.G=b,c=v(H,k,-1,c,1),lF(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function EG(a,b,c,d,e,f){var g;g=L(K(cF(a.J[b]-c/2)));f||(g-=d-c);a=L(K(cF(a.M[b]-~~(e/2))));return new kA(g-1-2,a-2,d+1+4,e+4)} -function nH(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,k,-1,b,1),lF(a.H,c,a.H.length),a.H=c,c=v(H,k,-1,b,1),lF(a.I,c,a.I.length),a.I=c,c=v(H,k,-1,b,1),lF(a.s,c,a.s.length),a.s=c,c=v(H,k,-1,b,1),lF(a.B,c,a.B.length),a.B=c,c=v(H,k,-1,b,1),lF(a.K,c,a.K.length),a.K=c,c=v(H,k,-1,b,1),lF(a.N,c,a.N.length),a.N=c,b=v(Lt,r,1,b,0),lF(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function ZG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(PF(),aa);i+="JME 2013-04-10 "+new zF+"\n \n";i+=YG(a.t,3)+YG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=qH(0.055999999999999994*(a.J[e]-c),10,4)+qH(0.055999999999999994*(g-a.M[e]),10,4)+qH(0,10,4);h=DG(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+YG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=YG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:KH(a,e)&&(g=2),c=YG(a.H[e],3)+YG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=YG(a.I[e],3)+YG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=YG(a.I[e],3)+YG(a.H[e],3)),i+=c+YG(g,3)+YG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+YG(e,4)+YG(a.A[e],4)+aa);return i+"M END\n"} -function rH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,Y,da,M,pc,Hc,kg,tb,Sd,Td,Ud,Va,Ic;o=v(H,k,-1,a.t+10,1);n=v(H,k,-1,a.t+10,1);l=v(H,k,-1,a.t+1,1);m=v(H,k,-1,7,1);tb=v(H,k,-1,a.t+1,1);w=v(LH,r,-1,a.t+1,2);G=v(LH,r,-1,a.u+1,2);pc=0;if(0==a.t)return j;LG(a,!0);kg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){kg=!1;break}if(a.n.s&&kg){MH(a);oH(a);NH(a,G);OH(a,w,G);var Eb,wd,lf,cc,De,xd,yd,db,QI,Xd,t,xa,Ym,Zm,Ys,sf,Na,$m,an,Lc,bn;Eb=v(H,k,-1,a.t+1,1);wd=v(H,k,-1,a.t+1,1);db=v(PH,r,-1,a.t+1,3);var Zs=a.t,cn, -Ch,$s,wg,Lj,Je,tf;Lj=v(PH,r,-1,Zs+2,3);Je=v(H,k,-1,100,1);tf=5;wg=0;Je[0]=3;Lj[1]=ph;Lj[2]=qh;$s=2;if(!(3>Zs))for(;tf<Je[wg]*Je[wg];){Ch=0;for(cn=!0;cn&&Ch<=wg&&tf>=Je[Ch]*Je[Ch];)0==tf%Je[Ch]?cn=!1:++Ch;if(cn){Lj[++$s]=ju(tf);if($s>=Zs)break;wg<Je.length-1&&(++wg,Je[wg]=tf)}tf+=2}for(t=1;t<=a.t;++t){for(xa=an=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&(an*=a.i[xa]);$m=a.c[t];18==$m&&(bn=a.o[t],xd=bn.charCodeAt(0)-65+1,yd=0,1<bn.length&&(yd=bn.charCodeAt(1)-97),0>xd&&(xd=0),0>yd&&(yd=0),$m=28*xd+yd); -sf=0;-2>a.A[t]?sf=1:-2==a.A[t]?sf=2:-1==a.A[t]?sf=3:1==a.A[t]?sf=4:2==a.A[t]?sf=5:2<a.A[t]&&(sf=6);Lc=1;db[t]=ju(an);Lc*=126;db[t]=eu(db[t],ju(a.x[t]*Lc));Lc*=7;db[t]=eu(db[t],ju(sf*Lc));Lc*=7;db[t]=eu(db[t],ju($m*Lc));Lc*=783;db[t]=eu(db[t],ju(a.z[t]*Lc))}for(De=0;!HH(a,Eb,db);){Ys=!1;for(t=1;t<=a.t;++t)Eb[t]!=wd[t]&&(wd[t]=Eb[t],Ys=!0);if(Ys){for(t=1;t<=a.t;++t){db[t]=oh;for(xa=1;xa<=a.z[t];++xa)db[t]=nu(db[t],Lj[Eb[a.G[t][xa]]])}De=0}else if(0<De){for(t=1;t<=a.t;++t)db[t]=oh;t=1;a:for(;t<=a.t- -1;++t)for(xa=t+1;xa<=a.t;++xa)if(Eb[t]==Eb[xa]){db[t]=ph;break a}}else{for(t=1;t<=a.t;++t){db[t]=oh;for(xa=1;xa<=a.z[t];++xa)lf=a.G[t][xa],db[t]=nu(db[t],ju(a.c[lf]*a.i[DH(a,t,lf)]))}De=1}HH(a,Eb,db);for(t=1;t<=a.t;++t)db[t]=ju(wd[t]*a.t+Eb[t])}for(t=1;t<=a.t;++t)wd[t]=Eb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(wd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];wd[t]=wd[Na];wd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Eb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Eb[a.H[t]],a.I[t]=Eb[a.I[t]],a.H[t]>a.I[t]&&(Xd=a.H[t],a.H[t]=a.I[t],a.I[t]=Xd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Zm=Ym= -a.t;cc=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Ym?(Ym=a.H[xa],Zm=a.I[xa],cc=xa):a.H[xa]==Ym&&a.I[xa]<Zm&&(Zm=a.I[xa],cc=xa);Xd=a.H[t];a.H[t]=a.H[cc];a.H[cc]=Xd;Xd=a.I[t];a.I[t]=a.I[cc];a.I[cc]=Xd;Xd=a.s[t];a.s[t]=a.s[cc];a.s[cc]=Xd;Xd=a.B[t];a.B[t]=a.B[cc];a.B[cc]=Xd;QI=a.f[t];a.f[t]=a.f[cc];a.f[cc]=QI}AE(a);WG(a);NH(a,G);OH(a,w,G)}else{NH(a,G);a.i=v(H,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,k,-1,a.t+1,1);Ic=1;a.b[1]=1;for(da=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=tb[c]){Hc=!0;for(J=1;J<=pc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Hc=!1;break}Hc&&(++pc,o[pc]=c,n[pc]=g)}}else m[++M]=g;if(0==M){if(Ic==a.t)break;c=l[da--]}else if(1==M)tb[m[1]]=c,c=m[1],a.b[c]=++Ic;else{l[++da]=c;e=0;for(q=1;q<=M;++q)if(h=DH(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=DH(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);tb[e]=c;c=e;a.b[e]=++Ic}}tb=v(H,k,-1,a.t+1,1);b=v(H,k,-1,a.t+1,1);O=v(LH,r,-1,a.t+1,2);Sd=v(LH,r,-1,a.t+1,2);f=Ic=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(tb[c]=f);b[++Ic]=c;for(a.b[c]=0;;){M=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=pc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Sd[c]=!0;c=l[da--]}else break}f=c;c=e;1<M&&(l[++da]=f,O[e]=!0)}Td=v(H,k,-1,a.u+1,1);Ud=v(H,k,-1,a.t+1,1);if(a.n.Jb){var SI=tb,$M=pc,at,TI,Dh,Ke,bt,ct,Ma,Mj,dt;Dh=v(H,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)Dh[b[Ma]]=Ma;bt=v(LH, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)at=b[Ma],TI=SI[at],Ke=DH(a,at,TI),0!=Ke&&(QH(a,Ke,Dh,Td,G),bt[Ke]=!0);for(Ma=1;Ma<=a.u;++Ma)bt[Ma]||QH(a,Ma,Dh,Td,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){ct=dt=0;for(Mj=1;Mj<=a.z[Ma];++Mj){Ke=DH(a,Ma,a.G[Ma][Mj]);if(5==a.i[Ke])continue a;1==a.s[Ke]&&0!=RH(a,Ke,Ma)&&++dt;2==a.s[Ke]&&(ct=a.G[Ma][Mj])}if(0!=dt)if(0<ct){var ia=a,VI=Ma,uf=Dh,Yc=Ud,rc=void 0,Nj=void 0,Mc=void 0,Le=void 0,Nc=void 0,dn=void 0,en=void 0,fn=void 0,Yd=void 0,Zc=void 0,$c=void 0, -et=void 0,Oj=void 0,Zd=void 0,Pj=void 0,Me=void 0,Qj=void 0,ft=void 0,Rj=void 0,Ne=void 0,WI=void 0,vf=void 0,XI=void 0,gt=void 0,Sj=void 0,wf=void 0,$c=1,Nj=VI,rc=v(H,k,-1,ia.t+1,1);for(rc[1]=VI;;){et=!1;for(Zc=1;Zc<=ia.z[Nj];++Zc)if(Mc=ia.G[Nj][Zc],!(Mc==rc[1]||Mc==rc[$c-1]))if(Le=DH(ia,Nj,Mc),2==ia.s[Le]&&5!=ia.i[Le]){Nj=rc[++$c]=Mc;et=!0;break}if(!et)break}if(!(0==$c%2||2>ia.z[rc[$c]]||3<ia.z[rc[$c]])){wf=rc[1];Nc=rc[~~(($c+1)/2)];Yd=rc[$c];vf=Ne=Me=Zd=0;gt=ft=!1;for(Zc=1;Zc<=ia.z[wf];++Zc)Mc= -ia.G[wf][Zc],Le=DH(ia,wf,Mc),1!=ia.s[Le]||5==ia.i[Le]||(0==Zd?Zd=Mc:Me=Mc);0<uf[Me]&&uf[Zd]>uf[Me]&&(dn=Zd,Zd=Me,Me=dn);Oj=Zd;0==Zd&&(Oj=Me,ft=!0);for(Zc=1;Zc<=ia.z[Yd];++Zc)Mc=ia.G[Yd][Zc],Le=DH(ia,Yd,Mc),1!=ia.s[Le]||5==ia.i[Le]||(0==Ne?Ne=Mc:vf=Mc);0<uf[vf]&&uf[Ne]>uf[vf]&&(dn=Ne,Ne=vf,vf=dn);Rj=Ne;0==Ne&&(Rj=vf,gt=!0);Pj=RH(ia,DH(ia,wf,Zd),wf);Qj=RH(ia,DH(ia,wf,Me),wf);WI=RH(ia,DH(ia,Yd,Ne),Yd);XI=RH(ia,DH(ia,Yd,vf),Yd);1<(0>Pj+Qj?-(Pj+Qj):Pj+Qj)||0!=WI||0!=XI?Tr(ia.n,"Bad stereoinfo on allene !"): -(en=ia.J[rc[$c-1]]-ia.J[Yd],fn=ia.M[rc[$c-1]]-ia.M[Yd],Sj=Math.sqrt(en*en+fn*fn),0.001>Sj&&(Sj=0.001),0<(ia.M[Rj]-ia.M[rc[$c-1]])*(en/Sj)-(ia.J[Rj]-ia.J[rc[$c-1]])*(fn/Sj)?Yc[Nc]=1:Yc[Nc]=-1,ft&&(Yc[Nc]*=-1),gt&&(Yc[Nc]*=-1),Oj==Zd&&0>Pj&&(Yc[Nc]*=-1),Oj==Me&&0>Qj&&(Yc[Nc]*=-1),uf[Oj]>uf[Rj]&&(Yc[Nc]*=-1))}}else b:{var sc=a,tc=Ma,aN=SI,bN=Dh,cN=o,dN=n,eN=$M,gn=Ud,hn=void 0,ad=void 0,ht=void 0,Eh=void 0,Ba=void 0,Fh=void 0,Ad=void 0,Tj=void 0,$d=void 0,Pb=void 0,ea=void 0,Gb=void 0,Oe=void 0,jn=void 0, -bd=void 0,ma=void 0,kn=void 0,Gb=v(H,k,-1,4,1),jn=v(H,k,-1,4,1),Gh=sc,ae=tc,YI=bN,it=aN,ZI=cN,$I=dN,fN=eN,Hb=Gb,Uj=void 0,cd=void 0,ln=void 0,mn=void 0,jt=void 0,Vj=void 0,Vj=-1;0<it[ae]&&(Hb[++Vj]=it[ae]);for(cd=1;cd<=fN;++cd)ZI[cd]==ae&&(Hb[++Vj]=$I[cd]),$I[cd]==ae&&(Hb[++Vj]=ZI[cd]);for(cd=Vj+1;cd<Gh.z[ae];++cd){jt=Gh.t+1;ln=1;c:for(;ln<=Gh.z[ae];++ln){Uj=Gh.G[ae][ln];for(mn=0;mn<cd;++mn)if(Uj==Hb[mn])continue c;YI[Uj]<jt&&(jt=YI[Uj],Hb[cd]=Uj)}}0==it[ae]&&0<Gh.x[ae]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= -Hb[0],Hb[0]=-1):0<Gh.x[ae]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(Ba=Tj=Fh=Eh=kn=Ad=Pb=0;4>Ba;++Ba)0>=Gb[Ba]||(hn=DH(sc,tc,Gb[Ba]),jn[Ba]=RH(sc,hn,tc),0<jn[Ba]?(++Pb,kn=Gb[Ba],Fh=Gb[Ba]):0>jn[Ba]?(++Ad,Eh=Gb[Ba],Fh=Gb[Ba]):Tj=Gb[Ba]);$d=Pb+Ad;ma=v(H,k,-1,4,1);bd=0;if(3==sc.z[tc]){if(1==Pb&&1==Ad||3==$d&&0<Pb&&0<Ad){Tr(sc.n,"Error in C3H stereospecification !");break b}Oe=Gb[0];1==$d?Oe=Fh:2==$d&&(Oe=Tj);ea=BH(sc,tc,Oe,Gb);ma[0]=Fh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Pb?bd=1:bd=-1}else if(4==sc.z[tc])if(1== -$d)ea=BH(sc,tc,Fh,Gb),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Pb?bd=1:bd=-1;else{Oe=Gb[0];1<Tj&&(Oe=Tj);1==Pb?Oe=kn:1==Ad&&(Oe=Eh);ea=BH(sc,tc,Oe,Gb);ad=v(H,k,-1,4,1);for(Ba=0;4>Ba;++Ba)hn=DH(sc,tc,ea[Ba]),ad[Ba]=RH(sc,hn,tc);if(4==$d){if(0==Pb||0==Ad){Tr(sc.n,"Error in C4 stereospecification !");break b}if(1==Pb||1==Ad)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],bd=ad[0];else{for(Ba=0;4>Ba;++Ba)-1==ad[Ba]&&(ad[Ba]=0);$d=2}}else if(3==$d)if(3==Pb||3==Ad)ma[0]=ea[0],ma[1]=ea[3],ma[2]= -ea[2],ma[3]=ea[1],0<Pb?bd=-1:bd=1;else{1==Pb?Pb=ht=1:Ad=ht=-1;for(Ba=0;4>Ba;++Ba)ad[Ba]==ht&&(ad[Ba]=0);$d=2}if(2==$d)if(1==Pb&&1==Ad)ea[1]==Eh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==Eh&&(ea[2]=ea[3]),ma[0]=kn,ma[1]=Eh,ma[2]=ea[2],ma[3]=ea[1],bd=1;else{if(ad[0]==ad[1]||ad[1]==ad[2]){Tr(sc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=ad[0]?(ma[0]=ea[0],ma[1]=ea[2],ma[2]=ea[1],ma[3]=ea[3]):(ma[0]=ea[1],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[0]);1<Pb?bd=1:bd=-1}}var W=ma,Wj=Gb,kb=void 0;Wj[0]==W[1]?(kb= -W[0],W[0]=W[1],W[1]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Wj[0]==W[2]?(kb=W[2],W[2]=W[0],W[0]=kb,kb=W[1],W[1]=W[3],W[3]=kb):Wj[0]==W[3]&&(kb=W[3],W[3]=W[0],W[0]=kb,kb=W[1],W[1]=W[2],W[2]=kb);Wj[1]==W[2]?(kb=W[1],W[1]=W[2],W[2]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Wj[1]==W[3]&&(kb=W[1],W[1]=W[3],W[3]=kb,kb=W[2],W[2]=W[3],W[3]=kb);ma[2]==Gb[2]?gn[tc]=1:ma[2]==Gb[3]?gn[tc]=-1:Tr(sc.n,"Error in stereoprocessing ! - t30");gn[tc]*=bd}}}Va=new kF;i=v(H,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -O[c]&&(Va.b.b+=ua);0<tb[q]&&SH(a,c,tb[c],Va,Td);var Hh=w[c],Ib=void 0,Xj=void 0,Ih=void 0,T=void 0,T=Rc,Ib=!1;0!=a.A[c]&&(Ib=!0);0!=Ud[c]&&(Ib=!0);Ih=-1;for(Xj=1;Xj<=a.y;++Xj)if(a.q[Xj][0]==c){Ih=a.q[Xj][1];break}-1<Ih&&(Ib=!0);a.n.Ib&&0<a.e[c]&&(Ib=!0,Ih=1);switch(a.c[c]){case 2:T=Ab;break;case 3:Hh?T="c":T=Fb;break;case 4:Hh?(T=Hf,0<a.x[c]&&(Ib=!0)):T=gc;break;case 5:Hh?T="o":T=nc;break;case 7:Hh?(T="p",0<a.x[c]&&(Ib=!0)):T=qc;break;case 8:Hh?T=sg:T=Ec;break;case 13:Hh?T=xg:T=Gc;Ib=!0;break;case 6:T= -Jc;Ib=!0;break;case 9:T=Tb;break;case 10:T=Mb;break;case 11:T=Db;break;case 12:T=Zb;break;case 1:T=Xb;Ib=!0;break;case 19:T=uc;Ib=!0;break;case 20:T=vc;Ib=!0;break;case 21:T=wc;Ib=!0;break;case 22:T=xc;Ib=!0;break;case 18:Ib=!0,T=a.o[c],(D(T,wa)||D(T,Wc)||D(T,wb))&&(Ib=!1)}Ib&&(T=Sc+T,1==Ud[c]?T+=ub:-1==Ud[c]&&(T+=vb),1==a.x[c]?T+=Xb:1<a.x[c]&&(T+=Xb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ya:T+=Ca,1<$j(a.A[c])&&(T+=$j(a.A[c]))),-1<Ih&&(T+=mb+Ih),T+=Uc);zn(Va.b,T);for(A=1;A<=pc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&SH(a,o[A],n[A],Va,Td),9<A&&(Va.b.b+="%"),yn(Va,j+(new R(A)).b);Sd[c]&&(Va.b.b+=va)}return Va.b.b} -function UG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)rE(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function VG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&UG(a,c);0==a.z[d]&&UG(a,d)} -function MH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=DH(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&UG(a,c)}}}function JH(a){var b;b=a.c.length;a.G=At([b,7]);a.z=v(H,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function OH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,k,-1,a.u+1,1);o=v(LH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[DH(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:KH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(LH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function iG(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(cF((a.J[b]+a.J[c])/2))),a.N[d]=L(K(cF((a.M[b]+a.M[c])/2)))}function NH(a,b){var c;for(c=1;c<=a.u;++c)FG(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function DG(a,b){var c;c=(PF(),hE)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function KH(a,b){return 2==a.s[b]?!0:!1}function FG(a,b,c){var d,e,f,g;g=1;a.b=v(H,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function gH(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=At([b+5,2]),lF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function fE(a){var b;a.y=0;a.r=0;rH(a);for(b=1;b<=a.t;++b)a.D=b,gH(a);a.D=0} -function TG(a){var b,c;b=v(fG,r,-1,4,1);gG(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function bG(a,b){var c,d,e,f,g,i,h,l;c=v(fG,r,-1,4,1);gG(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;gG(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function pH(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function XG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Sc)&&eF(c,Uc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Zj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=so(c,d+1);try{a.n.y=mD(i,10)}catch(h){if(h=Ti(h),y(h,119))a.n.y=0;else throw h;}a.D=b;gH(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Fb)?3:D(d,Ab)?2:D(d,gc)?4:D(d,nc)?5:D(d,qc)?7:D(d,Ec)?8:D(d,Tb)?9:D(d,Mb)?10:D(d,Db)?11:D(d,Zb)?12:D(d,Xb)?1:D(d,Gc)?13:D(d,Jc)?6:D(d,uc)?19:D(d,vc)?20:D(d,wc)?21:D(d,xc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=dF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=dF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=dF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=dF(c,g++);for(;45==e;)--d,e=dF(c,g++)}a.A[b]=d}}} -function kE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new GD(b);try{for(;b.k=zD(b,b.b),b.k<b.j;)d=ZE(mD(CD(b),10)).b,c=e=ZE(mD(CD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ti(f),y(f,119))wn(f);else throw f;}}function SH(a,b,c,d,e){b=DH(a,b,c);5!=a.i[b]&&KH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=sb,a=a.f[b],null!=a&&(e=a),zn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Tc)} -function hH(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Tr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Tr(a.n,"Stereomarking allowed only on single and double bonds!")} -function QH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=DH(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=DH(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=DH(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=DH(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Tr(a.n,"Not unique E/Z geometry !");else{i=DH(a,b,e);f=DH(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=DH(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function IH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=DH(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(KH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function RH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function WG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=IH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function jG(a){AH(this);this.n=a;this.y=this.u=this.t=0} -function KG(a,b){var c,d,e,f,g,i,h;jG.call(this,a);f=j;i=IG(b);if(null!=i){h=new FD(b,i,!0);for(e=1;4>=e;++e)f=JG(h,i);g=ZE(mD(ko(f.substr(0,3)),10)).b;c=ZE(mD(ko(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)iH(this),f=JG(h,i),this.J[e]=(new YE(VE(ko(f.substr(0,10))))).b,this.M[e]=-(new YE(VE(ko(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=ko(f.substr(31,d-31)),XG(this,e,d),62<=f.length&&(f=ko(f.substr(60,3)),0<f.length&&(f=ZE(mD(f,10)).b,0<f&&(this.D=e,a.y=f,gH(this),this.D=0)));for(e=1;e<=c;++e)nH(this), -f=JG(h,i),this.H[e]=ZE(mD(ko(f.substr(0,3)),10)).b,this.I[e]=ZE(mD(ko(f.substr(3,3)),10)).b,g=ZE(mD(ko(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=ZE(mD(ko(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);JH(this);pH(this);hG(this);for(AE(this);(h.k=zD(h,h.b),h.k<h.j)&&!(null==(f=CD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new ED(f);CD(g);CD(g);i=ZE(mD(CD(g),10)).b; -for(e=1;e<=i;++e)c=ZE(mD(CD(g),10)).b,this.A[c]=ZE(mD(CD(g),10)).b}if(0==f.indexOf("M APO")){g=new ED(f);CD(g);CD(g);i=ZE(mD(CD(g),10)).b;for(e=1;e<=i;++e)c=ZE(mD(CD(g),10)).b,f=ZE(mD(CD(g),10)).b,this.D=c,$(this,0),XG(this,this.t,uc+f),this.D=0}}MH(this);AE(this)}} -function zE(a,b){var c,d,e,f,g;jG.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));eF(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new ED(b);d=ZE(mD(CD(f),10)).b;e=ZE(mD(CD(f),10)).b;for(c=1;c<=d;++c)g=CD(f),iH(this),XG(this,this.t,g),this.J[c]=(new YE(VE(CD(f)))).b,this.M[c]=-(new YE(VE(CD(f)))).b;for(c=1;c<=e;++c)if(nH(this),this.H[c]=ZE(mD(CD(f),10)).b,this.I[c]=ZE(mD(CD(f),10)).b,this.s[c]=ZE(mD(CD(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else if(11==this.s[c]||12==this.s[c]||13==this.s[c]||14==this.s[c])this.B[c]=this.s[c],this.s[c]=9;JH(this);pH(this);hG(this)}catch(i){i=Ti(i);if(y(i,119)){i.Bc();this.t=0;return}throw i;}MH(this);AE(this)}} -function MG(a,b,c){var d,e,f;jG.call(this,a);f=v(H,k,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.b[a]==c&&(iH(this),this.c[this.t]=b.c[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.e[this.t]=b.e[a],this.d[this.t]=b.d[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))nH(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.f[this.u]=b.f[a];for(a= -1;a<=b.y;++a)d=b.q[a][0],d==c&&(++this.y,this.q[this.y][0]=f[d],this.q[this.y][1]=b.q[a][1]);this.k=b.k;AE(this);hG(this)} -function $G(a,b,c){var d,e,f,g,i;jG.call(this,a);for(a=1;a<=c;++a)this.t+=b[a].t,this.u+=b[a].u,this.y+=b[a].y;this.c=v(H,k,-1,this.t+1,1);this.A=v(H,k,-1,this.t+1,1);this.x=v(H,k,-1,this.t+1,1);this.e=v(H,k,-1,this.t+1,1);this.d=v(Lt,r,1,this.t+1,0);this.J=v(fG,r,-1,this.t+1,1);this.M=v(fG,r,-1,this.t+1,1);this.o=v(Lt,r,1,this.t+1,0);this.H=v(H,k,-1,this.u+1,1);this.I=v(H,k,-1,this.u+1,1);this.s=v(H,k,-1,this.u+1,1);this.f=v(Lt,r,1,this.u+1,0);this.B=v(H,k,-1,this.u+1,1);this.q=At([this.y+1,2]); -f=i=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].t;++d)++e,this.c[e]=b[a].c[d],this.J[e]=b[a].J[d],this.M[e]=b[a].M[d],this.A[e]=b[a].A[d],this.x[e]=b[a].x[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.o[e]=b[a].o[d];for(d=1;d<=b[a].u;++d)++g,this.s[g]=b[a].s[d],this.B[g]=b[a].B[d],this.H[g]=b[a].H[d]+f,this.I[g]=b[a].I[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].y;++d)++i,this.q[i][0]=b[a].q[d][0]+f,this.q[i][1]=b[a].q[d][1];f=e}AE(this);hG(this)} -function WF(a){var 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b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,X(d,rC),zA(d,0,0,c,b),a.ob?(X(d,(Kz(),Pz)),ZC(d,-1,0,c,b-1)):(X(d,sC),Y(d,0,0,c-1-2,0),X(d,$z(rC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),iD(d,a.X),X(d,(Kz(),Rz)),-1!=a.J.toLowerCase().indexOf(fe)&&X(d,Sz),jD(d,a.J,10,15),kD(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function lD(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;X(d,rC);zA(d,0,0,c,b);a.ob?(X(d,(Kz(),Pz)),Y(d,0,b-1,c,b-1),e=mD*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,sC),Y(d,0,0,0,b-1),Y(d,0,mD*a.Y,b-1,mD*a.Y),X(d,$z(rC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=mD+2;++b)YC(a,d,1,b);kD(a.Ub,a.Q,0,2*a.Y+a.S)}} +function nD(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;X(e,a.t);zA(e,0,0,c,b);d=a.db?(VA(),YA):(VA(),$A);if((VA(),WA)==(VA(),WA))d==YA?e.a=l:e.a=tg;d=new iz(a.eb);(e.n=d)&&d&&(e.b='stroke-width="'+d.e+fa);for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=da=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,da=3;f.w&&(TC(f),QC(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(oD(13*f.n.B*j)));pD(f.n,j);f.n.A&&(X(g,(Kz(),Rz)),ZC(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(X(g,(pC(),wC)[f.d[j]]),h=g,r=K(f.J[j]-o/2),V=K(f.M[j]-o/2),L=u=o,$C(h,!0),aD(h,bD(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(X(g,(pC(),wC)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.J[h]+q),r[0]=K(f.M[h]-J),V[1]=K(f.J[o]+q),r[1]=K(f.M[o]-J),V[2]=K(f.J[o]-q),r[2]=K(f.M[o]+J),V[3]=K(f.J[h]-q),r[3]=K(f.M[h]+J),o=g,h=V,$C(o,!0),aD(o,qD(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){X(g,(Kz(),Rz));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&X(g,(pC(),wC)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.s[j]){case 2:10<=f.B[j]&&X(g,Vz);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,Rz);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));iD(g,f.n.k);o=rD(f.n.n);J=f.e[j];h=rb;null!=J&&(h=J);J=cB(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,Vz);jD(g,h,L,q);X(g,Rz);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,$C(o,!0),aD(o,qD(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(RC,m,-1,f.t+1,1);Q=y(I,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];iD(g,f.n.k); +o=rD(f.n.n);J=y(fs,m,1,f.t+1,0);V=y(I,s,-1,f.t+1,1);r=y(I,s,-1,f.t+1,1);n=y(sD,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(oD(2*f.n.B))));for(j=1;j<=f.t;++j)h=tD(f,j),(null==h||1>h.length)&&(h=wa),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=cB(f.n.n,h),n[j]=uD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],E=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=Ub,1<f.x[j]&& +(tb+=f.x[j])),v=l,0!=f.A[j]&&(1<Sj(f.A[j])&&(v+=Sj(f.A[j])),0<f.A[j]?v+=xa:v+=Ca),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=cB(f.n.n,q),v=cB(f.n.n,h),V[j]=q,r[j]=v,v=n[j]=uD(f,u,j,q,v,o,L),L=v.c+u+1,q=v.d+o+u,X(g,f.n.t),-1==f.j&&0!=f.d[j]&&X(g,(pC(),wC)[f.d[j]]),zA(g,v.c,v.d,v.b,v.a),1==f.j?0!=f.d[j]?X(g,(pC(),wC)[f.d[j]]):X(g,(Kz(),Rz)):X(g,(pC(),tC)[f.b[j]]),jD(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],v=r[j],L=N(M(oD(f.J[j]-q/2))),q=N(M(oD(f.M[j]+~~(o/2)-1))),X(g,(Kz(),Vz)),jD(g,ba+f.q[h][1], +L+v,q);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Kz(),Sz):(Kz(),Yz)),0<f.D&&106!=f.n.c&&(v=n[f.D],ZC(g,v.c,v.d,v.b,v.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(oD(f.J[h]+q))),E[1]=N(M(oD(f.J[o]+q))),v[0]=N(M(oD(f.M[h]-J))),v[1]=N(M(oD(f.M[o]-J))),E[3]=N(M(oD(f.J[h]-q))),E[2]=N(M(oD(f.J[o]-q))),v[3]=N(M(oD(f.M[h]+J))),v[2]=N(M(oD(f.M[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.n.c&&(da= +g,j=E,Q=v,da.n&&($C(da,!1),aD(da,qD(da,j,Q,5,!0)))),106==f.n.c&&vD(f,f.H[f.E],f.I[f.E]))){da=0;for(j=1;j<=f.t;++j)0<f.a[j]&&++da;if(da>~~(f.t/2))for(j=1;j<=f.t;++j)0<f.a[j]?f.a[j]=0:f.a[j]=1;X(g,(Kz(),Sz));for(j=1;j<=f.t;++j)0<f.a[j]&&(v=n[j],ZC(g,v.c,v.d,v.b,v.a))}}}a.z||(a.ob?(X(e,(Kz(),Pz)),Y(e,c-1,0,c-1,b-1)):(X(e,$z(rC)),Y(e,c-1,0,c-1,b-1),X(e,rC),Y(e,c-2,0,c-2,b-1),X(e,sC),Y(e,c-3,0,c-3,b-1)));a.Fb&&(d=~~((c-48)/2),X(e,(Kz(),Vz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new mA(Vb,0,13),a.W=new bB(a.T),null!=a.bb&&(d=cB(a.W,a.bb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Kz(),Rz)),iD(e,a.T),jD(e,a.bb,c,b)));kD(a.Ub,a.cb,a.Y,2*a.Y+a.S)}} +function gD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Y/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.n&&($C(b,!1),aD(b,qD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function wD(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;X(d,rC);zA(d,0,0,b,c);a.ob?(X(d,(Kz(),Pz)),c=14*(a.Y+a.S),ZC(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,$z(rC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,sC),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)YC(a,d,b,1),YC(a,d,b,2);a.c=c;kD(a.Ub,a.Qb,0,0)}} +function dD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);cD(a,b,c+o-j,f,d-4-j-1,e,h)} +function xD(a,b,c){var d,e,f,g,j,h;yD(a,c);if(0==b.indexOf("$RXN")){a.Fb=!0;a.jb=!0;j=zD(b);b=new jC(b,j,!0);e=l;for(d=1;5>=d;++d)e=AD(b,j);d=BD(PB(Vn(e.substr(0,3)),10)).a;g=BD(PB(Vn(e.substr(3,3)),10)).a;AD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=AD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.fb[++a.ub]=new CD(a,f)}QC(a,1,d,1);QC(a,d+1,d+g,3)}else{a.Fb=!1;a.Z=new CD(a,b);if(!a.Z||0==a.Z.t)return a.kb=!0,a.J="ERROR - problems in reading/processing MOL input",NC(a),!1;null!=a.i&&a.Z&&DD(a.Z,a.i,!0);null!=a.j&& +a.Z&&DD(a.Z,a.j,!1);j=ED(a.Z,!1);if(1==j)a.fb[++a.ub]=a.Z;else{a.jb=!0;for(e=1;e<=j;++e)a.fb[++a.ub]=new FD(a,a.Z,e)}a.e=1;a.Z=a.fb[a.e];QC(a,1,j,0)}c&&NC(a);return!0}function xq(a,b){a.kb=!0;a.J=b}function pD(a,b){100>b&&(!yC[b]&&(yC[b]=new mA(Vb,0,b)),!AC[b]&&as(AC,b,new bB(yC[b])),a.k=yC[b],a.n=AC[b])} +function Bq(a,b){var c,d;if(0==b)return!1;MC(a);c=a.c;a.c=b;if(300>=b)switch(a.nb=!0,a.lb=!0,b){case 102:VC(a);break;case 110:a.mb=!0;a.c=c;a.$.a!=a.$.b&&a.$.a.b!=a.$.b?a.f&&(++a.ub,a.e=a.ub,a.f=!1):(a.kb=!0,a.J="No more undo");if(!(a.$.a!=a.$.b&&a.$.a.b!=a.$.b))break;GD(a,HD(a.$));a.mb=!0;break;case 111:a.c=c;if(a.$.a.c)a.f&&(++a.ub,a.e=a.ub,a.f=!1);else{a.kb=!0;a.J="No more redo";break}if(!a.$.a.c)break;d=a.$;if(!d.a.c)throw new Ru("Cannot redo. Index is out of range.");if(!d.a.c)throw new Ru(Yb); +d.a=d.a.c;GD(a,d.a.a);a.mb=!0;break;case 152:a.c=c;d=a.Hb;d.a<d.c-1?(++d.a,d=Ht(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(xq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=ID(d),JD(a,d,!1,!0),null!=a.sb&&lC(a.sb,null));break;case 151:a.c=c;d=a.Hb;0<d.a?(--d.a,d=Ht(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(xq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=ID(d),JD(a,d,!1,!0),null!=a.sb&&lC(a.sb,null));break;case 101:a.Lb&&KD(a.Lb);a.Lb=new LD(1,a);a.c=c;break;case 107:!a.Db?a.Db=new MD(a):a.Db.gc.c.$?ND(a.Db.gc.c):OD(a.Db);break;case 114:a.b&& +KD(a.b);a.b=new LD(0,a);a.c=c;break;case 103:a.mb=!0;a.pb=!0;a.c=c;break;case 105:a.mb=!0;a.q&&a.gb&&(a.gb=!1,PD(a.Z),a.c=c);a.y=1;break;case 109:a.c=c;d=QD(a.Z);if(2==d){a.kb=!0;a.J="Copying the agent not possible !";break}d=y(RC,m,-1,4,1);SC(a.Z,d);a.mb=!0;a.Z=new EC(a.Z);d=K(~~((a.C.b-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;RD(a.Z);a.fb[++a.ub]=a.Z;a.e=a.ub;break;case 104:0<a.Z.D?(a.mb=!0,SD(a.Z,a.Z.D),a.Z.D=0,OC(a)):0<a.Z.E&&(a.mb=!0,TD(a.Z,a.Z.E),a.Z.E=0,OC(a));UD(a.Z);break;case 213:a.c= +c;if(!a.E){var e,f,g,j;j=new SA;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new LA(c),RA(j,g),g.c=c,dz(g.d,a);by(a,j);a.E=j}VD(a.E.a,a,a.F.a,a.F.b)}else{a.lb=!0;a.nb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(KD(a.o),a.o=null);0==a.Z.D&&(a.o=new LD(2,a));a.d=18;break;case 1301:a.d=19;break;case 1302:a.d= +20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.mb=!0,a.d!=a.Z.b[a.Z.D]&&18!=a.d&&(a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,OC(a)),18==a.d&&(d=ao((yq(),zq).gc.a.gb,Wg),WD(a.Z,a.Z.D,d),OC(a)),UD(a.Z))}NC(a);return!0} +function uq(a){var b,c,d;d=IC(a);c=l;if(a.Fb){var e,f,g;g=Vr([4,a.ub+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.ub;++b)QD(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(XD(g[1][0],3)+XD(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+YD(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+YD(a.fb[g[3][b]],d)}else 1<a.ub&&(a.Z=new ZD(a,a.fb,a.ub)),c=YD(a.Z,d),1<a.ub&&(a.Z=a.fb[a.e]);return c} +function $D(a,b,c,d){var e;e=c;var f=d,g,j;(g=aE(b),j=0!=(b.e&2),g||j)?(g=a.Fb?(!a.w&&(a.w=XC(a,!0)),a.w):(!a.v&&(a.v=XC(a,!1)),a.v),VD(g.a,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.kb=!1;a.Sb=c-a.Y;a.Tb=d-(2*a.Y+a.S);a.kb=!0;a.J=l;a.gb=bE(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;14>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=mD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Mb=!0,a.kb=!0,a.J="Next ring will be added as spiro",NC(a),!0; +if(113==d)if(a.Ib)a.kb=!0,a.J="Move one atom",NC(a);else return!0;if(!a.Rb&&1201==d||!a.Cb&&107==d||!a.Ob&&201==d||!a.jb&&103==d||!a.tb&&!a.q&&105==d||!a.Fb&&109==d||214==d)return!1;e=Bq(a,d)}else{if(d>a.C.a-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)SD(a.Z,a.Z.D),a.Z.D=0,OC(a);else{if(106==a.c)return!0;if(108==a.c)cE(a.Z,a.Z.D,0),OC(a);else if(157==a.c)cE(a.Z,a.Z.D,1),OC(a);else if(158==a.c)cE(a.Z,a.Z.D,-1),OC(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O= +1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.i[1]=a.Z.t,a.Z.i[0]=a.Z.D,a.Z.E=0):OC(a);else if(206<=a.c&&229>=a.c)a.O=2,dE(a.Z),OC(a);else if(230==a.c)a.O=3,OC(a);else if(233<=a.c&&262>a.c)eE(a.Z,!1),OC(a),a.O=3;else if(107==a.c){if(a.Db.b)return!0;WD(a.Z,a.Z.D,ao(a.Db.e.gc.a.gb,Wg));a.Z.k=!0;OC(a)}else if(105==a.c)fE(a.Z),OC(a);else if(113!=a.c)if(300<a.c){if(a.d!=a.Z.b[a.Z.D]||18==a.d)a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=ao((yq(),zq).gc.a.gb,Wg),1>d.length&&(d=Oc),WD(a.Z,a.Z.D, +d)),OC(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,dE(a.Z),OC(a);else if(0<a.Z.E)if(104==a.c)TD(a.Z,a.Z.E),a.Z.E=0,OC(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.a[d.H[c]]&&0<d.a[d.I[c]])xq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;SD(d,c);d.a[c]=0}a.Z.E=0;OC(a)}else if(201==a.c)gE(a.Z,a.Z.E),OC(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),OC(a),a.Z.B[a.Z.E]= +0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,OC(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,OC(a);else if(206<=a.c&&229>=a.c)a.O=2,dE(a.Z),OC(a);else if(107==a.c){if(!a.Db.b)return!0;d=ao(a.Db.e.gc.a.gb,Wg);a.Z.s[a.Z.E]=9;a.Z.e[a.Z.E]=d;OC(a)}else 105==a.c?(a.kb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.ub||a.pb){if(201>=a.c)return!1;++a.ub;a.e=a.ub;a.fb[a.ub]=new WC(a);a.Z=a.fb[a.ub];a.pb=!1;202<=a.c&&204>=a.c||205==a.c?(hE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D= +1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.i[0]=1,a.Z.i[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,dE(a.Z)):300<a.c?(hE(a.Z),a.Z.b[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=ao((yq(),zq).gc.a.gb,Wg),1>d.length&&(d=Oc),WD(a.Z,1,d))):230==a.c?iE(a,null,!0):233<=a.c&&262>a.c?(hE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,eE(a.Z,!0)):BB();OC(a)}else e=!1;e&&(UD(a.Z),a.lb=!1,a.nb=!1,a.mb=!0,NC(a))}return e} +function jE(a,b,c,d){var e,f;if(a.z||!a.hb||aE(b))return!0;a.kb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Sb;f=d-a.Tb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,j,h,n,o,r,q;b.D=0;b.J[0]=e;b.M[0]=f;g=kE(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.i[b.v];n=b.i[b.v-1];j=b.J[g]-b.J[n];h=b.M[g]-b.M[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.J[n];q=f-b.M[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.v)SD(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.i[0]]&&(o=b.G[b.i[0]][1],o==b.i[1]&&(o=b.G[b.i[0]][2]),j=b.J[b.i[0]]-b.J[o],h=b.M[b.i[0]]-b.M[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.J[o],q=f-b.M[o],e=q*j-r*h,r=b.J[b.i[1]]-b.J[o],q=b.M[b.i[1]]-b.M[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.i[0],Z(b,0),TD(b,e),0<kE(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){xq(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;Z(b,N(M(Math.round(h))));b.i[b.v]=b.t;0<kE(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;xq(b.n,e+l)}else j=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(j/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(113==a.c&&0<a.Z.D)a.ib||(a.ib= +!0),b=a.Z,0<b.D&&(e=b.D,b.J[e]=c,b.M[e]=d);else if(bE(b)||aE(b))LC(a.Z,e),a.O=5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=y(RC,m,-1,4,1);SC(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.b-b.n.Y&&0<h&&h<b.n.C.a-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;MC(a);a.mb=!0;NC(a);a.Sb=c;a.Tb=d;return!0} +function lE(a,b,c,d){var e,f,g;if(!(a.z&&null==a.rb||aE(b))){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.ub;++b){e=a.fb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((pC(),xC)?350:170)+1,q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.t;++q)n=j-e.J[q],o=h-e.M[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;mE(a,a.fb[b].D);113==a.c&&0>e&&(g=!1,a.fb[b].E=0);break a}else if(mE(a,0),0<a.fb[b].D||0<a.fb[b].E)a.fb[b].D= 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2:c=y(RC,m,-1,2,1);DG(a,a.D,25*a.n.B,c);a.J[a.t]=c[0];a.M[a.t]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.z[a.D]&&!(c=a.G[a.D][g],e=a.J[a.D]-a.J[c],f=a.M[a.D]-a.M[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.J[a.t]=a.J[a.D]+25*a.n.B*e/j,a.M[a.t]=a.M[a.D]+25*a.n.B*f/j,0==kE(a,a.t)||g==a.z[a.D]);++g);break;default:--a.t;xq(a.n,"Are you trying to draw an hedgehog ?");a.n.O=9;return}a.z[a.t]= +1;++a.z[a.D];oE(a);a.s[a.u]=1;203==a.n.c&&(a.s[a.u]=2);204==a.n.c&&(a.s[a.u]=3);a.H[a.u]=a.D;a.I[a.u]=a.t;201==a.n.c&&gE(a,a.u);a.G[a.t][1]=a.D;a.G[a.D][a.z[a.D]]=a.t;a.K[a.u]=N(M(oD((a.J[a.D]+a.J[a.t])/2)));a.N[a.u]=N(M(oD((a.M[a.D]+a.M[a.t])/2)));a.L=a.J[a.t];a.O=a.M[a.t]} +function eE(a,b){var c;a.F=a.D;c=0;if(233==a.n.c||237==a.n.c||236==a.n.c||239==a.n.c||251==a.n.c||252==a.n.c)Z(a,0),a.D=a.t,a.p=!0,Z(a,0),a.p=!1,a.D=a.t-1,Z(a,0),a.D=a.t-2,Z(a,0),237==a.n.c&&(a.b[a.t]=10,a.b[a.t-1]=10,a.b[a.t-2]=10),236==a.n.c&&(a.b[a.t]=9,a.b[a.t-1]=9,a.b[a.t-2]=9),239==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t-2]=5,a.b[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),252==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t-2]=4,a.b[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),251==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t- +2]=5,a.b[a.t-3]=7,a.s[a.u]=2),c=4;else if(244==a.n.c)Z(a,0),a.b[a.t]=4,a.D=a.t,Z(a,0),a.b[a.t]=8,a.D=a.t,a.p=!0,Z(a,0),a.p=!1,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,a.D=a.t-2,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,c=5;else if(234==a.n.c)Z(a,0),a.b[a.t]=4,a.D=a.t,a.n.yb&&cE(a,a.D,1),Z(a,0),a.b[a.t]=5,a.s[a.u]=2,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.n.yb?(a.s[a.u]=1,cE(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.b[a.t]=5,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)Z(a,0),a.D= 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if(258==a.n.c)Z(a,0),a.b[a.t]=4, +c=1;else if(259==a.n.c)Z(a,0),a.b[a.t]=5,c=1;else if(246==a.n.c)Z(a,0),a.D=a.t,Z(a,0),c=2;else if(247==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),c=3;else if(248==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),c=4;else if(253==a.n.c){var d,e,f,g,j,h,n,o,r,q,u;if(a.n.Pb){c=0;o=a.n.Pb;for(n=1;n<=o.y;++n)d=o.q[n][0],1==o.q[n][1]&&(c=d);d=a.t;n=a.D;Z(a,0);e=a.J[a.t];g=a.M[a.t];SD(a,a.t);e=a.J[n]-e;g=a.M[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.t;++h)hE(a),a.b[a.t]=o.b[h],a.A[a.t]=o.A[h], +a.x[a.t]=o.x[h],a.J[a.t]=o.J[h],a.M[a.t]=o.M[h];for(h=1;h<=o.u;++h)oE(a),a.H[a.u]=o.H[h]+d,a.I[a.u]=o.I[h]+d,a.s[a.u]=o.s[h];RD(a);a.D=c+d;Z(a,0);o=a.J[a.t];q=a.M[a.t];SD(a,a.t);f=a.J[c+d]-o;j=a.M[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.t;++h)a.J[h]-=o,a.M[h]-=q,r=a.J[h]*f+a.M[h]*j,u=a.M[h]*f-a.J[h]*j,a.J[h]=r,a.M[h]=u,r=-a.J[h]*e+a.M[h]*g,u=-a.M[h]*e-a.J[h]*g,a.J[h]=r,a.M[h]=u,a.J[h]+=a.J[n],a.M[h]+=a.M[n];oE(a);a.H[a.u]=n;a.I[a.u]=c+d;RD(a);b&&(SD(a,n),TC(a))}c=4}EG(a,c);a.D=a.F;b&& +(a.D=0)} +function DG(a,b,c,d){var e,f,g,j,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];j=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j)?(g=a.J[b]-a.J[e],j=a.M[b]-a.M[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.J[e]+h*g-c*j,d[1]=a.M[e]+c*g+h*j):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,j=a.M[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*j/h)} +function dE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.n.c){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])FG(a,j,f,h);else if(!a.n.gb&&!a.n.Mb)n=a.D,Z(a,0),a.D=a.t,FG(a,j,f,h);else{a.n.Mb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){xq(a.n,"ERROR - cannot add aromatic spiro ring 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+b?d=a.G[c][1]:d=a.G[c][2],o=b,b=c,c=o);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(u=-u,o=0);q=a.J[b]+r*e-u*g;u=a.M[b]+u*e+r*g;for(d=1;d<=j;++d)hE(a),r=f*(d+0.5)+3.141592653589793*o,a.J[a.t]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.M[a.t]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j-1&&(a.J[a.t]= +a.J[c],a.M[a.t]=a.M[c])):(d==j-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)hE(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)oE(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[CG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[CG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(I,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(oD((a.J[b]+a.J[e])/2))),a.N[c]=N(M(oD((a.M[b]+a.M[e])/ +2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-j;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;oE(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=N(M(oD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=N(M(oD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(oE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=N(M(oD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(oD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(oE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=N(M(oD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(oD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-j;for(f=a.t;f>d;--f)if(0< +h[f]&&(SD(a,f),3==a.b[h[f]])){o=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(o+=a.s[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.s[c]=1}0<a.D&&EG(a,j);-1<n&&(a.D=n)} +function FG(a,b,c,d){var e,f,g,j,h,n;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;n=a.M[a.D]+d*e;for(g=1;g<=b;++g)hE(a),j=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.M[a.t]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function EG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=kE(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function CG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function GG(a,b,c){var d,e,f,g;e=gh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Ys(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Ys(c[d])&&!zs(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Ss(c[d],e)&&(b[d]=g,c[d]=gh,++f);if(f==a.t)break}return g==a.t} +function TC(a){var b,c,d;b=y(RC,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{SC(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;UC(a)}} +function SC(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function cE(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=HG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&xq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?xq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?xq(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?xq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:xq(a.n,"Charge change not possible on the halogen !");break;case 18:xq(a.n, +"Use X button to change charge on the X atom !")}} +function ED(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(I,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&SD(a,c);TC(a);xq(a.n,"Smaller part(s) removed !");return 1} +function kE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function pE(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];UD(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),UD(a));4==a.s[d]&&(a.s[d]=1)}} +function BG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function RD(a){var b;IG(a);b=a.s.length;a.K=y(I,s,-1,b,1);a.N=y(I,s,-1,b,1);UC(a);UD(a)} +function hE(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(I,s,-1,c,1),VF(a.b,b,a.b.length),a.b=b,b=y(I,s,-1,c,1),VF(a.A,b,a.A.length),a.A=b,b=y(I,s,-1,c,1),VF(a.x,b,a.x.length),a.x=b,b=y(I,s,-1,c,1),VF(a.d,b,a.d.length),a.d=b,b=y(fs,m,1,c,0),VF(a.c,b,a.c.length),a.c=b,b=y(fs,m,1,c,0),VF(a.o,b,a.o.length),a.o=b,b=y(RC,m,-1,c,1),VF(a.J,b,a.J.length),a.J=b,b=y(RC,m,-1,c,1),VF(a.M,b,a.M.length),a.M=b,b=Vr([c,7]),VF(a.G,b,a.G.length),a.G=b,c=y(I,s,-1,c,1),VF(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function uD(a,b,c,d,e,f,g){var j;j=N(M(oD(a.J[c]-d/2)));g||(j-=e-d);a=N(M(oD(a.M[c]-~~(f/2))));return new Ly(j-1-b,a-b,e+1+2*b,f+2*b)} +function oE(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(I,s,-1,b,1),VF(a.H,c,a.H.length),a.H=c,c=y(I,s,-1,b,1),VF(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),VF(a.s,c,a.s.length),a.s=c,c=y(I,s,-1,b,1),VF(a.B,c,a.B.length),a.B=c,c=y(I,s,-1,b,1),VF(a.K,c,a.K.length),a.K=c,c=y(I,s,-1,b,1),VF(a.N,c,a.N.length),a.N=c,b=y(fs,m,1,b,0),VF(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function YD(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(pC(),aa);j+="JME 2013-10-12 "+new iG+"\n \n";j+=XD(a.t,3)+XD(a.u,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=uE(0.055999999999999994*(a.J[e]-c),10,4)+uE(0.055999999999999994*(g-a.M[e]),10,4)+uE(0,10,4);h=tD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+XD(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=XD(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:JG(a,e)&&(g=2),c=XD(a.H[e],3)+XD(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=XD(a.I[e],3)+XD(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=XD(a.I[e],3)+XD(a.H[e],3)),j+=c+XD(g,3)+XD(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+="M CHG 1"+XD(e,4)+XD(a.A[e],4)+aa);return j+"M END\n"} +function wE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,V,L,da,Dc,bg,yb,Ld,Md,Nd,ob,Ec;r=y(I,s,-1,a.t+10,1);q=y(I,s,-1,a.t+10,1);n=y(I,s,-1,a.t+1,1);o=y(I,s,-1,7,1);yb=y(I,s,-1,a.t+1,1);v=y(KG,m,-1,a.t+1,2);D=y(KG,m,-1,a.u+1,2);da=0;if(0==a.t)return l;ED(a,!0);bg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){bg=!1;break}if(a.n.s&&bg){LG(a);pE(a);MG(a,D);NG(a,v,D);var Eb,pd,ef,ac,ve,qd,rd,fb,IH,Sd,w,ya,Dm,Em,Ds,lf,Na,Fm,Gm,Hc,Hm;Eb=y(I,s,-1,a.t+1,1);pd=y(I,s,-1,a.t+1,1);fb=y(OG,m,-1,a.t+1,3);var Es=a.t,Im, +oh,Fs,ng,Aj,De,mf;Aj=y(OG,m,-1,Es+2,3);De=y(I,s,-1,100,1);mf=5;ng=0;De[0]=3;Aj[1]=ih;Aj[2]=jh;Fs=2;if(!(3>Es))for(;mf<De[ng]*De[ng];){oh=0;for(Im=!0;Im&&oh<=ng&&mf>=De[oh]*De[oh];)0==mf%De[oh]?Im=!1:++oh;if(Im){Aj[++Fs]=Vs(mf);if(Fs>=Es)break;ng<De.length-1&&(++ng,De[ng]=mf)}mf+=2}for(w=1;w<=a.t;++w){for(ya=Gm=1;ya<=a.u;++ya)(a.H[ya]==w||a.I[ya]==w)&&(Gm*=a.f[ya]);Fm=a.b[w];18==Fm&&(Hm=a.o[w],qd=Hm.charCodeAt(0)-65+1,rd=0,1<Hm.length&&(rd=Hm.charCodeAt(1)-97),0>qd&&(qd=0),0>rd&&(rd=0),Fm=28*qd+rd); +lf=0;-2>a.A[w]?lf=1:-2==a.A[w]?lf=2:-1==a.A[w]?lf=3:1==a.A[w]?lf=4:2==a.A[w]?lf=5:2<a.A[w]&&(lf=6);Hc=1;fb[w]=Vs(Gm);Hc*=126;fb[w]=Qs(fb[w],Vs(a.x[w]*Hc));Hc*=7;fb[w]=Qs(fb[w],Vs(lf*Hc));Hc*=7;fb[w]=Qs(fb[w],Vs(Fm*Hc));Hc*=783;fb[w]=Qs(fb[w],Vs(a.z[w]*Hc))}for(ve=0;!GG(a,Eb,fb);){Ds=!1;for(w=1;w<=a.t;++w)Eb[w]!=pd[w]&&(pd[w]=Eb[w],Ds=!0);if(Ds){for(w=1;w<=a.t;++w){fb[w]=hh;for(ya=1;ya<=a.z[w];++ya)fb[w]=Zs(fb[w],Aj[Eb[a.G[w][ya]]])}ve=0}else if(0<ve){for(w=1;w<=a.t;++w)fb[w]=hh;w=1;a:for(;w<=a.t- +1;++w)for(ya=w+1;ya<=a.t;++ya)if(Eb[w]==Eb[ya]){fb[w]=ih;break a}}else{for(w=1;w<=a.t;++w){fb[w]=hh;for(ya=1;ya<=a.z[w];++ya)ef=a.G[w][ya],fb[w]=Zs(fb[w],Vs(a.b[ef]*a.f[CG(a,w,ef)]))}ve=1}GG(a,Eb,fb);for(w=1;w<=a.t;++w)fb[w]=Vs(pd[w]*a.t+Eb[w])}for(w=1;w<=a.t;++w)pd[w]=Eb[w];for(Na=1;Na<=a.t;++Na)for(w=1;w<=a.t;++w)if(pd[w]==Na){a.b[0]=a.b[w];a.A[0]=a.A[w];a.J[0]=a.J[w];a.M[0]=a.M[w];a.z[0]=a.z[w];a.b[w]=a.b[Na];a.A[w]=a.A[Na];a.J[w]=a.J[Na];a.M[w]=a.M[Na];a.z[w]=a.z[Na];a.b[Na]=a.b[0];a.A[Na]=a.A[0]; +a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];pd[w]=pd[Na];pd[Na]=Na;a.o[0]=a.o[w];a.o[w]=a.o[Na];a.o[Na]=a.o[0];a.d[0]=a.d[w];a.d[w]=a.d[Na];a.d[Na]=a.d[0];a.c[0]=a.c[w];a.c[w]=a.c[Na];a.c[Na]=a.c[0];a.x[0]=a.x[w];a.x[w]=a.x[Na];a.x[Na]=a.x[0];break}for(w=1;w<=a.y;++w)a.q[w][0]=Eb[a.q[w][0]];for(w=1;w<=a.u;++w)a.H[w]=Eb[a.H[w]],a.I[w]=Eb[a.I[w]],a.H[w]>a.I[w]&&(Sd=a.H[w],a.H[w]=a.I[w],a.I[w]=Sd,1==a.B[w]?a.B[w]=3:2==a.B[w]?a.B[w]=4:3==a.B[w]?a.B[w]=1:4==a.B[w]&&(a.B[w]=2));for(w=1;w<a.u;++w){Em=Dm= +a.t;ac=0;for(ya=w;ya<=a.u;++ya)a.H[ya]<Dm?(Dm=a.H[ya],Em=a.I[ya],ac=ya):a.H[ya]==Dm&&a.I[ya]<Em&&(Em=a.I[ya],ac=ya);Sd=a.H[w];a.H[w]=a.H[ac];a.H[ac]=Sd;Sd=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Sd;Sd=a.s[w];a.s[w]=a.s[ac];a.s[ac]=Sd;Sd=a.B[w];a.B[w]=a.B[ac];a.B[ac]=Sd;IH=a.e[w];a.e[w]=a.e[ac];a.e[ac]=IH}RD(a);UD(a);MG(a,D);NG(a,v,D)}else{MG(a,D);a.f=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(I,s,-1,a.t+1,1);Ec=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=yb[c]){Dc=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Dc=!1;break}Dc&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Ec==a.t)break;c=n[V--]}else if(1==L)yb[o[1]]=c,c=o[1],a.a[c]=++Ec;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=CG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=CG(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.a[e]=++Ec}}yb=y(I,s,-1,a.t+1,1);b=y(I,s,-1,a.t+1,1);Q=y(KG,m,-1,a.t+1,2);Ld=y(KG,m,-1,a.t+1,2);f=Ec=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(yb[c]=f);b[++Ec]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(E=1;E<=da;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Ld[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Md=y(I,s,-1,a.u+1,1);Nd=y(I,s,-1,a.t+1,1);if(a.n.Ob){var KH=yb,LL=da,Gs,LH,ph,Ee,Hs,Is,Ma,Bj,Js;ph=y(I,s,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)ph[b[Ma]]=Ma;Hs=y(KG,m,-1, +a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Gs=b[Ma],LH=KH[Gs],Ee=CG(a,Gs,LH),0!=Ee&&(PG(a,Ee,ph,Md,D),Hs[Ee]=!0);for(Ma=1;Ma<=a.u;++Ma)Hs[Ma]||PG(a,Ma,ph,Md,D);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Is=Js=0;for(Bj=1;Bj<=a.z[Ma];++Bj){Ee=CG(a,Ma,a.G[Ma][Bj]);if(5==a.f[Ee])continue a;1==a.s[Ee]&&0!=QG(a,Ee,Ma)&&++Js;2==a.s[Ee]&&(Is=a.G[Ma][Bj])}if(0!=Js)if(0<Is){var ia=a,NH=Ma,nf=ph,Uc=Nd,kc=void 0,Cj=void 0,Ic=void 0,Fe=void 0,Jc=void 0,Jm=void 0,Km=void 0,Lm=void 0,Td=void 0,Vc=void 0,Wc=void 0, +Ks=void 0,Dj=void 0,Ud=void 0,Ej=void 0,Ge=void 0,Fj=void 0,Ls=void 0,Gj=void 0,He=void 0,OH=void 0,of=void 0,PH=void 0,Ms=void 0,Hj=void 0,pf=void 0,Wc=1,Cj=NH,kc=y(I,s,-1,ia.t+1,1);for(kc[1]=NH;;){Ks=!1;for(Vc=1;Vc<=ia.z[Cj];++Vc)if(Ic=ia.G[Cj][Vc],!(Ic==kc[1]||Ic==kc[Wc-1]))if(Fe=CG(ia,Cj,Ic),2==ia.s[Fe]&&5!=ia.f[Fe]){Cj=kc[++Wc]=Ic;Ks=!0;break}if(!Ks)break}if(!(0==Wc%2||2>ia.z[kc[Wc]]||3<ia.z[kc[Wc]])){pf=kc[1];Jc=kc[~~((Wc+1)/2)];Td=kc[Wc];of=He=Ge=Ud=0;Ms=Ls=!1;for(Vc=1;Vc<=ia.z[pf];++Vc)Ic= +ia.G[pf][Vc],Fe=CG(ia,pf,Ic),1!=ia.s[Fe]||5==ia.f[Fe]||(0==Ud?Ud=Ic:Ge=Ic);0<nf[Ge]&&nf[Ud]>nf[Ge]&&(Jm=Ud,Ud=Ge,Ge=Jm);Dj=Ud;0==Ud&&(Dj=Ge,Ls=!0);for(Vc=1;Vc<=ia.z[Td];++Vc)Ic=ia.G[Td][Vc],Fe=CG(ia,Td,Ic),1!=ia.s[Fe]||5==ia.f[Fe]||(0==He?He=Ic:of=Ic);0<nf[of]&&nf[He]>nf[of]&&(Jm=He,He=of,of=Jm);Gj=He;0==He&&(Gj=of,Ms=!0);Ej=QG(ia,CG(ia,pf,Ud),pf);Fj=QG(ia,CG(ia,pf,Ge),pf);OH=QG(ia,CG(ia,Td,He),Td);PH=QG(ia,CG(ia,Td,of),Td);1<(0>Ej+Fj?-(Ej+Fj):Ej+Fj)||0!=OH||0!=PH?xq(ia.n,"Bad stereoinfo on allene !"): +(Km=ia.J[kc[Wc-1]]-ia.J[Td],Lm=ia.M[kc[Wc-1]]-ia.M[Td],Hj=Math.sqrt(Km*Km+Lm*Lm),0.001>Hj&&(Hj=0.001),0<(ia.M[Gj]-ia.M[kc[Wc-1]])*(Km/Hj)-(ia.J[Gj]-ia.J[kc[Wc-1]])*(Lm/Hj)?Uc[Jc]=1:Uc[Jc]=-1,Ls&&(Uc[Jc]*=-1),Ms&&(Uc[Jc]*=-1),Dj==Ud&&0>Ej&&(Uc[Jc]*=-1),Dj==Ge&&0>Fj&&(Uc[Jc]*=-1),nf[Dj]>nf[Gj]&&(Uc[Jc]*=-1))}}else b:{var lc=a,mc=Ma,ML=KH,NL=ph,OL=r,PL=q,QL=LL,Mm=Nd,Nm=void 0,Xc=void 0,Ns=void 0,qh=void 0,Ba=void 0,rh=void 0,td=void 0,Ij=void 0,Vd=void 0,Pb=void 0,ga=void 0,Gb=void 0,Ie=void 0,Om=void 0, +Yc=void 0,pa=void 0,Pm=void 0,Gb=y(I,s,-1,4,1),Om=y(I,s,-1,4,1),sh=lc,Wd=mc,QH=NL,Os=ML,RH=OL,SH=PL,RL=QL,Hb=Gb,Jj=void 0,Zc=void 0,Qm=void 0,Rm=void 0,Ps=void 0,Kj=void 0,Kj=-1;0<Os[Wd]&&(Hb[++Kj]=Os[Wd]);for(Zc=1;Zc<=RL;++Zc)RH[Zc]==Wd&&(Hb[++Kj]=SH[Zc]),SH[Zc]==Wd&&(Hb[++Kj]=RH[Zc]);for(Zc=Kj+1;Zc<sh.z[Wd];++Zc){Ps=sh.t+1;Qm=1;c:for(;Qm<=sh.z[Wd];++Qm){Jj=sh.G[Wd][Qm];for(Rm=0;Rm<Zc;++Rm)if(Jj==Hb[Rm])continue c;QH[Jj]<Ps&&(Ps=QH[Jj],Hb[Zc]=Jj)}}0==Os[Wd]&&0<sh.x[Wd]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= +Hb[0],Hb[0]=-1):0<sh.x[Wd]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(Ba=Ij=rh=qh=Pm=td=Pb=0;4>Ba;++Ba)0>=Gb[Ba]||(Nm=CG(lc,mc,Gb[Ba]),Om[Ba]=QG(lc,Nm,mc),0<Om[Ba]?(++Pb,Pm=Gb[Ba],rh=Gb[Ba]):0>Om[Ba]?(++td,qh=Gb[Ba],rh=Gb[Ba]):Ij=Gb[Ba]);Vd=Pb+td;pa=y(I,s,-1,4,1);Yc=0;if(3==lc.z[mc]){if(1==Pb&&1==td||3==Vd&&0<Pb&&0<td){xq(lc.n,"Error in C3H stereospecification !");break b}Ie=Gb[0];1==Vd?Ie=rh:2==Vd&&(Ie=Ij);ga=AG(lc,mc,Ie,Gb);pa[0]=rh;pa[1]=-1;pa[2]=ga[2];pa[3]=ga[1];0<Pb?Yc=1:Yc=-1}else if(4==lc.z[mc])if(1== +Vd)ga=AG(lc,mc,rh,Gb),pa[0]=ga[0],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[1],0<Pb?Yc=1:Yc=-1;else{Ie=Gb[0];1<Ij&&(Ie=Ij);1==Pb?Ie=Pm:1==td&&(Ie=qh);ga=AG(lc,mc,Ie,Gb);Xc=y(I,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Nm=CG(lc,mc,ga[Ba]),Xc[Ba]=QG(lc,Nm,mc);if(4==Vd){if(0==Pb||0==td){xq(lc.n,"Error in C4 stereospecification !");break b}if(1==Pb||1==td)pa[0]=ga[0],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[1],Yc=Xc[0];else{for(Ba=0;4>Ba;++Ba)-1==Xc[Ba]&&(Xc[Ba]=0);Vd=2}}else if(3==Vd)if(3==Pb||3==td)pa[0]=ga[0],pa[1]=ga[3],pa[2]= +ga[2],pa[3]=ga[1],0<Pb?Yc=-1:Yc=1;else{1==Pb?Pb=Ns=1:td=Ns=-1;for(Ba=0;4>Ba;++Ba)Xc[Ba]==Ns&&(Xc[Ba]=0);Vd=2}if(2==Vd)if(1==Pb&&1==td)ga[1]==qh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==qh&&(ga[2]=ga[3]),pa[0]=Pm,pa[1]=qh,pa[2]=ga[2],pa[3]=ga[1],Yc=1;else{if(Xc[0]==Xc[1]||Xc[1]==Xc[2]){xq(lc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Xc[0]?(pa[0]=ga[0],pa[1]=ga[2],pa[2]=ga[1],pa[3]=ga[3]):(pa[0]=ga[1],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[0]);1<Pb?Yc=1:Yc=-1}}var W=pa,Lj=Gb,qb=void 0;Lj[0]==W[1]?(qb= +W[0],W[0]=W[1],W[1]=qb,qb=W[2],W[2]=W[3],W[3]=qb):Lj[0]==W[2]?(qb=W[2],W[2]=W[0],W[0]=qb,qb=W[1],W[1]=W[3],W[3]=qb):Lj[0]==W[3]&&(qb=W[3],W[3]=W[0],W[0]=qb,qb=W[1],W[1]=W[2],W[2]=qb);Lj[1]==W[2]?(qb=W[1],W[1]=W[2],W[2]=qb,qb=W[2],W[2]=W[3],W[3]=qb):Lj[1]==W[3]&&(qb=W[1],W[1]=W[3],W[3]=qb,qb=W[2],W[2]=W[3],W[3]=qb);pa[2]==Gb[2]?Mm[mc]=1:pa[2]==Gb[3]?Mm[mc]=-1:xq(lc.n,"Error in stereoprocessing ! - t30");Mm[mc]*=Yc}}}ob=new UF;j=y(I,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u]; +Q[c]&&kn(ob.a,ua);0<yb[u]&&RG(a,c,yb[c],ob,Md);var th=v[c],Ib=void 0,Mj=void 0,uh=void 0,T=void 0,T=Oc,Ib=!1;0!=a.A[c]&&(Ib=!0);0!=Nd[c]&&(Ib=!0);uh=-1;for(Mj=1;Mj<=a.y;++Mj)if(a.q[Mj][0]==c){uh=a.q[Mj][1];break}-1<uh&&(Ib=!0);a.n.Nb&&0<a.d[c]&&(Ib=!0,uh=1);switch(a.b[c]){case 2:T=zb;break;case 3:th?T="c":T=Cb;break;case 4:th?(T=zf,0<a.x[c]&&(Ib=!0)):T=ec;break;case 5:th?T="o":T=oc;break;case 7:th?(T="p",0<a.x[c]&&(Ib=!0)):T=qc;break;case 8:th?T=lg:T=Bc;break;case 13:th?T=pg:T=Fc;Ib=!0;break;case 6:T= +Gc;Ib=!0;break;case 9:T=Qb;break;case 10:T=Kb;break;case 11:T=Bb;break;case 12:T=Wb;break;case 1:T=Ub;Ib=!0;break;case 19:T=rc;Ib=!0;break;case 20:T=sc;Ib=!0;break;case 21:T=tc;Ib=!0;break;case 22:T=uc;Ib=!0;break;case 18:Ib=!0,T=a.o[c],(G(T,wa)||G(T,ad)||G(T,ub))&&(Ib=!1)}Ib&&(T=Pc+T,1==Nd[c]?T+=sb:-1==Nd[c]&&(T+="@@"),1==a.x[c]?T+=Ub:1<a.x[c]&&(T+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=xa:T+=Ca,1<Sj(a.A[c])&&(T+=Sj(a.A[c]))),-1<uh&&(T+=jb+uh),T+=Sc);kn(ob.a,T);for(E=1;E<=da;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&RG(a,r[E],q[E],ob,Md),9<E&&kn(ob.a,"%"),ln(ob,l+(new S(E)).a);Ld[c]&&kn(ob.a,va)}return Zn(ob.a)}function vE(a){a=new EC(a);RD(a);return a} +function SD(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)VC(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function TD(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.e[e]=a.e[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&SD(a,c);0==a.z[d]&&SD(a,d)} +function LG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=CG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&SD(a,c)}}}function IG(a){var b;b=a.b.length;a.G=Vr([b,7]);a.z=y(I,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function NG(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(I,s,-1,a.u+1,1);r=y(KG,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[CG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(ub)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(KG,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= +a.H[h];g=a.I[h];e=y(KG,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]="#8"),4==a.b[f]&&(a.b[f]=18,a.o[f]="#7"),8==a.b[f]&&(a.b[f]=18,a.o[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:JG(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j], +g=a.I[j],r[f]&&r[g])){d=y(KG,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function UC(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(oD((a.J[b]+a.J[c])/2))),a.N[d]=N(M(oD((a.M[b]+a.M[c])/2)))}function MG(a,b){var c;for(c=1;c<=a.u;++c)vD(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0} +function tD(a,b){var c;c=(pC(),vC)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function JG(a,b){return 2==a.s[b]?!0:!1}function vD(a,b,c){var d,e,f,g;g=1;a.a=y(I,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function fE(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Vr([b+5,2]),VF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function PD(a){var b;a.y=0;a.r=0;wE(a);for(b=1;b<=a.t;++b)a.D=b,fE(a);a.D=0} +function QD(a){var b,c;b=y(RC,m,-1,4,1);SC(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function LC(a,b){var c,d,e,f,g,j,h,n;c=y(RC,m,-1,4,1);SC(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;SC(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function sE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function WD(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Pc)&&OF(c,Sc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(lb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(jb);e=c.indexOf(Ub);g=Rj(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=Mu(c,d+1);try{a.n.y=PB(j,10)}catch(h){if(h=Li(h),A(h,78))a.n.y=0;else throw h;}a.D=b;fE(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=G(d,Cb)?3:G(d,zb)?2:G(d,ec)?4:G(d,oc)?5:G(d,qc)?7:G(d,Bc)?8:G(d,Qb)?9:G(d,Kb)?10:G(d,Bb)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Fc)?13:G(d,Gc)?6:G(d,rc)?19:G(d,sc)?20:G(d,tc)?21:G(d,uc)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=NF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=NF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=NF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=NF(c,g++);for(;45==e;)--d,e=NF(c,g++)}a.A[b]=d}}} +function DD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new kC(b);try{for(;b.j=dC(b,b.a),b.j<b.i;)d=BD(PB(gC(b),10)).a,c=e=BD(PB(gC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Li(f),A(f,78))hn(f);else throw f;}}function RG(a,b,c,d,e){b=CG(a,b,c);5!=a.f[b]&&JG(a,b)?kn(d.a,nb):3==a.s[b]?kn(d.a,la):9==a.s[b]?(e=rb,a=a.e[b],null!=a&&(e=a),kn(d.a,e)):1==e[b]?kn(d.a,Xa):-1==e[b]&&kn(d.a,Rc)} +function gE(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,xq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:xq(a.n,"Stereomarking allowed only on single and double bonds!")} +function PG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=CG(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=CG(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=CG(a,f,r);1==a.s[h]&&5!=a.f[h]&&0==d[h]&&(o=r);0==o&&(h=CG(a,f,j),1==a.s[h]&&5!=a.f[h]&&(o=j));if(!(0==b||0==o))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,u=(a.M[o]-a.M[e])*h-(a.J[o]-a.J[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))xq(a.n,"Not unique E/Z geometry !");else{j=CG(a,b,e);f=CG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.z[b];++n)if(g=a.G[b][n],g!=e&&(h=CG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function HG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=CG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(JG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function QG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function UD(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=HG(c,d);if(-1==e)c.x[d]=0;else{switch(c.b[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function WC(a){zG(this);this.n=a;this.y=this.u=this.t=0} +function CD(a,b){var c,d,e,f,g,j,h;WC.call(this,a);f=l;j=zD(b);if(null!=j){h=new jC(b,j,!0);for(e=1;4>=e;++e)f=AD(h,j);g=BD(PB(Vn(f.substr(0,3)),10)).a;c=BD(PB(Vn(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)hE(this),f=AD(h,j),this.J[e]=(new KF(HF(Vn(f.substr(0,10))))).a,this.M[e]=-(new KF(HF(Vn(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Vn(f.substr(31,d-31)),WD(this,e,d),62<=f.length&&(f=Vn(f.substr(60,3)),0<f.length&&(f=BD(PB(f,10)).a,0<f&&(this.D=e,a.y=f,fE(this),this.D=0)));for(e=1;e<=c;++e)oE(this), +f=AD(h,j),this.H[e]=BD(PB(Vn(f.substr(0,3)),10)).a,this.I[e]=BD(PB(Vn(f.substr(3,3)),10)).a,g=BD(PB(Vn(f.substr(6,3)),10)).a,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=BD(PB(Vn(f.substr(9,3)),10)).a),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);IG(this);sE(this);TC(this);for(RD(this);(h.j=dC(h,h.a),h.j<h.i)&&!(null==(f=gC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new iC(f);gC(g);gC(g);j=BD(PB(gC(g),10)).a; +for(e=1;e<=j;++e)c=BD(PB(gC(g),10)).a,this.A[c]=BD(PB(gC(g),10)).a}if(0==f.indexOf("M APO")){g=new iC(f);gC(g);gC(g);j=BD(PB(gC(g),10)).a;for(e=1;e<=j;++e)c=BD(PB(gC(g),10)).a,f=BD(PB(gC(g),10)).a,this.D=c,Z(this,0),WD(this,this.t,rc+f),this.D=0}}LG(this);RD(this)}} +function zE(a,b){var c,d,e,f,g;WC.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));OF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new iC(b);d=BD(PB(gC(f),10)).a;e=BD(PB(gC(f),10)).a;for(c=1;c<=d;++c)g=gC(f),hE(this),WD(this,this.t,g),this.J[c]=(new KF(HF(gC(f)))).a,this.M[c]=-(new KF(HF(gC(f)))).a;for(c=1;c<=e;++c)if(oE(this),this.H[c]=BD(PB(gC(f),10)).a,this.I[c]=BD(PB(gC(f),10)).a,this.s[c]=BD(PB(gC(f),10)).a,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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-f.n.c&&(ba=g,i=K,A=H,ba.o&&(WE(ba,!1),XE(ba,jF(ba,i,A,5,!0)))),106==f.n.c&&oF(f,f.H[f.E],f.I[f.E]))){ba=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++ba;if(ba>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(hA(),oA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],VE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(hA(),mA)),Y(e,c-1,0,c-1,b-1)):(X(e,vA($C)),Y(e,c-1,0,c-1,b-1),X(e,$C),Y(e,c-2,0,c-2,b-1),X(e,AE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(hA(),rA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new IA(Wb,0,13),a.W=new xB(a.T),null!=a.bb&&(d=yB(a.W,a.bb),c=L(J(Math.round((c-d)/2))),b-=13,X(e,(hA(),nA)),eF(e,a.T),fF(e,a.bb,c,b)));gF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function cF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(G,k,-1,9,1);l=v(G,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(WE(b,!1),XE(b,jF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} -function pF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,$C);VA(d,0,0,b,c);a.nb?(X(d,(hA(),mA)),c=13*(a.Y+a.S),VE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,vA($C)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,AE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)UE(a,d,b,1),UE(a,d,b,2);a.c=c;gF(a.Ob,a.Lb,0,0)}} -function $E(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);ZE(a,b,c+m-i,f,d-4-i-1,e,h)} -function qF(a,b){var c,d,e,f,g,i,h;eD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=rF(b);h=new BC(b,g,!0);d=j;for(c=1;5>=c;++c)d=sF(h,g);c=ID(iC(Yn(d.substr(0,3)),10)).b;f=ID(iC(Yn(d.substr(3,3)),10)).b;sF(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=sF(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new tF(a,e)}OE(a,1,c,1);OE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new tF(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",QC(a),!1;null!=a.i&&a.Z&&WC(a.Z,a.i,!0);null!=a.j&& -a.Z&&WC(a.Z,a.j,!1);g=uF(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new vF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];OE(a,1,g,0)}QC(a);return!0} -function wF(a,b){var c,d,e,f,g,i,h,l;eD(a);c=f=0;l=new BC(b,"|>",!0);e=-1<b.indexOf(tb);i=1;g=uC(l);a.tb=0;for(d=1;d<=g;++d)if(h=yC(l),Yn(h),!D(h,ch))if(D(h,tb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new iD(a,h);if(0==a.Z.t)return kD(a,"ERROR - problems in reading/processing molecule !"),VB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return kD(a,"ERROR - strange reaction - fixing !"),VB(),!1;if(3<i)return kD(a,"ERROR - strange reaction !"),VB(),!1;1<a.tb&&!e&&PC(a,yf);e&&!a.Bb&&PC(a,$f);!e&&a.Bb&& -PC(a,Cf);e?(OE(a,1,f,1),OE(a,f+1,c-1,2),OE(a,c,a.tb,3)):OE(a,1,a.tb,0);QC(a);return!0}function Tq(a,b){a.jb=!0;a.J=b} -function Xq(a,b){var c,d;if(0==b)return!1;ME(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:aD(a);d=a.$;d.b=d.c;d.c.d=null;xF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;yF(a,vE(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new av("Cannot redo. Index is out of range."); -if(!d.b.d)throw new av(Zb);d.b=d.b.d;yF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Ut(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Tq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=PD(d),XC(a,d,!1),null!=a.rb&&DC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Ut(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Tq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=PD(d),XC(a,d,!1),null!=a.rb&&DC(a.rb,null));break;case 101:a.Gb&&pE(a.Gb);a.Gb=new zF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new AF(a):a.zb.ac.d.hb?BF(a.zb.ac.d): -YC(a.zb);break;case 113:a.b&&pE(a.b);a.b=new zF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,RC(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=CF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(PE,r,-1,4,1);QE(a.Z,d);a.lb=!0;a.Z=new FE(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;jD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,DF(a.Z,a.Z.D),a.Z.D=0,NE(a)):0<a.Z.E&&(a.lb=!0,EF(a.Z,a.Z.E), -a.Z.E=0,NE(a));FF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new nB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new gB(c),mB(i,g),g.d=c,Bz(g.e,a);Ay(a,i);a.E=i}GF(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(pE(a.o),a.o=null);0==a.Z.D&&(a.o=new zF(2,a));a.d= -18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,NE(a)),18==a.d&&(d=lo((Uq(),Vq).ac.b.pb,Vg),HF(a.Z,a.Z.D,d),NE(a)),FF(a.Z))}QC(a);return!0} -function Pq(a){var b,c,d;d=lD(a);c=j;if(a.Bb){var e,f,g;g=ns([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)CF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(IF(g[1][0],3)+IF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+JF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+JF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new KF(a,a.fb,a.tb)),c=JF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function LF(a,b,c,d){var e;e=c;var f=d,g,i;(g=MF(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=MC(a,!0)),a.w):(!a.v&&(a.v=MC(a,!1)),a.v),GF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=NF(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=NC+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",QC(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Xq(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)DF(a.Z,a.Z.D),a.Z.D=0,NE(a);else{if(106==a.c)return!0;if(108==a.c)OF(a.Z,a.Z.D,0),NE(a);else if(157==a.c)OF(a.Z,a.Z.D,1),NE(a);else if(158==a.c)OF(a.Z,a.Z.D,-1),NE(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):NE(a);else if(206<= -a.c&&229>=a.c)a.O=2,PF(a.Z),NE(a);else if(230==a.c)a.O=3,NE(a);else if(233<=a.c&&262>a.c)QF(a.Z,!1),NE(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;HF(a.Z,a.Z.D,lo(a.zb.f.ac.b.pb,Vg));NE(a)}else if(105==a.c)RF(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=lo((Uq(),Vq).ac.b.pb,Vg),1>d.length&&(d=Nc),HF(a.Z,a.Z.D,d)),NE(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,PF(a.Z),NE(a);else if(0<a.Z.E)if(104==a.c)EF(a.Z,a.Z.E),a.Z.E= -0,NE(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Tq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;DF(d,c);d.b[c]=0}a.Z.E=0;NE(a)}else if(201==a.c)SF(a.Z,a.Z.E),NE(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),NE(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,NE(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,NE(a);else if(206<= -a.c&&229>=a.c)a.O=2,PF(a.Z),NE(a);else if(107==a.c){if(!a.zb.c)return!0;d=lo(a.zb.f.ac.b.pb,Vg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;NE(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new TE(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(TF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? -(a.Z.L=c,a.Z.O=d,a.O=2,PF(a.Z)):300<a.c?(TF(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=lo((Uq(),Vq).ac.b.pb,Vg),1>d.length&&(d=Nc),HF(a.Z,1,d))):230==a.c?VC(a,null):233<=a.c&&262>a.c?(TF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,QF(a.Z,!0)):VB();NE(a)}else e=!1;e&&(FF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,QC(a))}return e} -function UF(a,b,c,d){var e,f;if(a.z||!a.hb||MF(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=VF(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)TF(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)TF(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)YF(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[oG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[oG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(G,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(J(MD((a.J[b]+a.J[e])/2))),a.N[c]=L(J(MD((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;YF(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(J(MD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(J(MD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(YF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(J(MD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(MD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(YF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(J(MD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(MD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(DF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&qG(a,i);-1<l&&(a.D=l)} -function rG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)TF(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function qG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=VF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function oG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function sG(a,b,c){var d,e,f,g;e=eh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(mt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)mt(c[d])&&!at(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)gt(c[d],e)&&(b[d]=g,c[d]=eh,++f);if(f==a.t)break}return g==a.t} -function RE(a){var b,c,d;b=v(PE,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{QE(a,b);c=~~(c/2)-L(J(Math.round(b[0])));d=~~(d/2)-L(J(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;SE(a)}} -function QE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function OF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=tG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Tq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Tq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Tq(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Tq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Tq(a.n,"Charge change not possible on the halogen !");break;case 18:Tq(a.n, -"Use X button to change charge on the X atom !")}} -function uF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(G,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(G,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&DF(a,c);RE(a);Tq(a.n,"Smaller part(s) removed !");return 1} -function VF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function ZF(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];FF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),FF(a));4==a.s[d]&&(a.s[d]=1)}} -function nG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function jD(a){var b;uG(a);b=a.s.length;a.K=v(G,k,-1,b,1);a.N=v(G,k,-1,b,1);SE(a);FF(a)} -function TF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(G,k,-1,c,1),VD(a.c,b,a.c.length),a.c=b,b=v(G,k,-1,c,1),VD(a.A,b,a.A.length),a.A=b,b=v(G,k,-1,c,1),VD(a.x,b,a.x.length),a.x=b,b=v(G,k,-1,c,1),VD(a.e,b,a.e.length),a.e=b,b=v(ys,r,1,c,0),VD(a.d,b,a.d.length),a.d=b,b=v(ys,r,1,c,0),VD(a.o,b,a.o.length),a.o=b,b=v(PE,r,-1,c,1),VD(a.J,b,a.J.length),a.J=b,b=v(PE,r,-1,c,1),VD(a.M,b,a.M.length),a.M=b,b=ns([c,7]),VD(a.G,b,a.G.length),a.G=b,c=v(G,k,-1,c,1),VD(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function nF(a,b,c,d,e,f){var g;g=L(J(MD(a.J[b]-c/2)));f||(g-=d-c);a=L(J(MD(a.M[b]-~~(e/2))));return new iz(g-1-2,a-2,d+1+4,e+4)} -function YF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(G,k,-1,b,1),VD(a.H,c,a.H.length),a.H=c,c=v(G,k,-1,b,1),VD(a.I,c,a.I.length),a.I=c,c=v(G,k,-1,b,1),VD(a.s,c,a.s.length),a.s=c,c=v(G,k,-1,b,1),VD(a.B,c,a.B.length),a.B=c,c=v(G,k,-1,b,1),VD(a.K,c,a.K.length),a.K=c,c=v(G,k,-1,b,1),VD(a.N,c,a.N.length),a.N=c,b=v(ys,r,1,b,0),VD(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function JF(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(yE(),aa);i+="JME 2013-04-10 "+new iE+"\n \n";i+=IF(a.t,3)+IF(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=aG(0.055999999999999994*(a.J[e]-c),10,4)+aG(0.055999999999999994*(g-a.M[e]),10,4)+aG(0,10,4);h=mF(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); -i+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+IF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=IF(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:vG(a,e)&&(g=2),c=IF(a.H[e],3)+IF(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=IF(a.I[e],3)+IF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=IF(a.I[e],3)+IF(a.H[e],3)),i+=c+IF(g,3)+IF(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+IF(e,4)+IF(a.A[e],4)+aa);return i+"M END\n"} -function bG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,A,K,O,W,ba,N,nc,Dc,Wf,sb,Kd,Ld,Md,Va,Ec;o=v(G,k,-1,a.t+10,1);n=v(G,k,-1,a.t+10,1);l=v(G,k,-1,a.t+1,1);m=v(G,k,-1,7,1);sb=v(G,k,-1,a.t+1,1);w=v(wG,r,-1,a.t+1,2);H=v(wG,r,-1,a.u+1,2);nc=0;if(0==a.t)return j;uF(a,!0);Wf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Wf=!1;break}if(a.n.s&&Wf){xG(a);ZF(a);yG(a,H);zG(a,w,H);var Db,od,$e,ac,se,pd,qd,db,DH,Pd,t,xa,Dm,Em,Ls,gf,Na,Fm,Gm,Hc,Hm;Db=v(G,k,-1,a.t+1,1);od=v(G,k,-1,a.t+1,1);db=v(AG,r,-1,a.t+1,3);var Ms=a.t,Im, -oh,Ns,hg,uj,ye,hf;uj=v(AG,r,-1,Ms+2,3);ye=v(G,k,-1,100,1);hf=5;hg=0;ye[0]=3;uj[1]=gh;uj[2]=hh;Ns=2;if(!(3>Ms))for(;hf<ye[hg]*ye[hg];){oh=0;for(Im=!0;Im&&oh<=hg&&hf>=ye[oh]*ye[oh];)0==hf%ye[oh]?Im=!1:++oh;if(Im){uj[++Ns]=jt(hf);if(Ns>=Ms)break;hg<ye.length-1&&(++hg,ye[hg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(xa=Gm=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&(Gm*=a.i[xa]);Fm=a.c[t];18==Fm&&(Hm=a.o[t],pd=Hm.charCodeAt(0)-65+1,qd=0,1<Hm.length&&(qd=Hm.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Fm=28*pd+qd); -gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Hc=1;db[t]=jt(Gm);Hc*=126;db[t]=et(db[t],jt(a.x[t]*Hc));Hc*=7;db[t]=et(db[t],jt(gf*Hc));Hc*=7;db[t]=et(db[t],jt(Fm*Hc));Hc*=783;db[t]=et(db[t],jt(a.z[t]*Hc))}for(se=0;!sG(a,Db,db);){Ls=!1;for(t=1;t<=a.t;++t)Db[t]!=od[t]&&(od[t]=Db[t],Ls=!0);if(Ls){for(t=1;t<=a.t;++t){db[t]=fh;for(xa=1;xa<=a.z[t];++xa)db[t]=nt(db[t],uj[Db[a.G[t][xa]]])}se=0}else if(0<se){for(t=1;t<=a.t;++t)db[t]=fh;t=1;a:for(;t<=a.t- -1;++t)for(xa=t+1;xa<=a.t;++xa)if(Db[t]==Db[xa]){db[t]=gh;break a}}else{for(t=1;t<=a.t;++t){db[t]=fh;for(xa=1;xa<=a.z[t];++xa)$e=a.G[t][xa],db[t]=nt(db[t],jt(a.c[$e]*a.i[oG(a,t,$e)]))}se=1}sG(a,Db,db);for(t=1;t<=a.t;++t)db[t]=jt(od[t]*a.t+Db[t])}for(t=1;t<=a.t;++t)od[t]=Db[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(od[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];od[t]=od[Na];od[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Db[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Db[a.H[t]],a.I[t]=Db[a.I[t]],a.H[t]>a.I[t]&&(Pd=a.H[t],a.H[t]=a.I[t],a.I[t]=Pd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Em=Dm= -a.t;ac=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Dm?(Dm=a.H[xa],Em=a.I[xa],ac=xa):a.H[xa]==Dm&&a.I[xa]<Em&&(Em=a.I[xa],ac=xa);Pd=a.H[t];a.H[t]=a.H[ac];a.H[ac]=Pd;Pd=a.I[t];a.I[t]=a.I[ac];a.I[ac]=Pd;Pd=a.s[t];a.s[t]=a.s[ac];a.s[ac]=Pd;Pd=a.B[t];a.B[t]=a.B[ac];a.B[ac]=Pd;DH=a.f[t];a.f[t]=a.f[ac];a.f[ac]=DH}jD(a);FF(a);yG(a,H);zG(a,w,H)}else{yG(a,H);a.i=v(G,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(G,k,-1,a.t+1,1);Ec=1;a.b[1]=1;for(ba=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=sb[c]){Dc=!0;for(K=1;K<=nc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Dc=!1;break}Dc&&(++nc,o[nc]=c,n[nc]=g)}}else m[++N]=g;if(0==N){if(Ec==a.t)break;c=l[ba--]}else if(1==N)sb[m[1]]=c,c=m[1],a.b[c]=++Ec;else{l[++ba]=c;e=0;for(q=1;q<=N;++q)if(h=oG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=oG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);sb[e]=c;c=e;a.b[e]=++Ec}}sb=v(G,k,-1,a.t+1,1);b=v(G,k,-1,a.t+1,1);O=v(wG,r,-1,a.t+1,2);Kd=v(wG,r,-1,a.t+1,2);f=Ec=ba=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(sb[c]=f);b[++Ec]=c;for(a.b[c]=0;;){N=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=nc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++N,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==ba)break a;Kd[c]=!0;c=l[ba--]}else break}f=c;c=e;1<N&&(l[++ba]=f,O[e]=!0)}Ld=v(G,k,-1,a.u+1,1);Md=v(G,k,-1,a.t+1,1);if(a.n.Jb){var FH=sb,QL=nc,Os,GH,ph,ze,Ps,Qs,Ma,vj,Rs;ph=v(G,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)ph[b[Ma]]=Ma;Ps=v(wG, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Os=b[Ma],GH=FH[Os],ze=oG(a,Os,GH),0!=ze&&(BG(a,ze,ph,Ld,H),Ps[ze]=!0);for(Ma=1;Ma<=a.u;++Ma)Ps[Ma]||BG(a,Ma,ph,Ld,H);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Qs=Rs=0;for(vj=1;vj<=a.z[Ma];++vj){ze=oG(a,Ma,a.G[Ma][vj]);if(5==a.i[ze])continue a;1==a.s[ze]&&0!=CG(a,ze,Ma)&&++Rs;2==a.s[ze]&&(Qs=a.G[Ma][vj])}if(0!=Rs)if(0<Qs){var ha=a,IH=Ma,jf=ph,Uc=Md,pc=void 0,wj=void 0,Ic=void 0,Ae=void 0,Jc=void 0,Jm=void 0,Km=void 0,Lm=void 0,Qd=void 0,Vc=void 0,Wc=void 0, -Ss=void 0,xj=void 0,Rd=void 0,yj=void 0,Be=void 0,zj=void 0,Ts=void 0,Aj=void 0,Ce=void 0,JH=void 0,kf=void 0,KH=void 0,Us=void 0,Bj=void 0,lf=void 0,Wc=1,wj=IH,pc=v(G,k,-1,ha.t+1,1);for(pc[1]=IH;;){Ss=!1;for(Vc=1;Vc<=ha.z[wj];++Vc)if(Ic=ha.G[wj][Vc],!(Ic==pc[1]||Ic==pc[Wc-1]))if(Ae=oG(ha,wj,Ic),2==ha.s[Ae]&&5!=ha.i[Ae]){wj=pc[++Wc]=Ic;Ss=!0;break}if(!Ss)break}if(!(0==Wc%2||2>ha.z[pc[Wc]]||3<ha.z[pc[Wc]])){lf=pc[1];Jc=pc[~~((Wc+1)/2)];Qd=pc[Wc];kf=Ce=Be=Rd=0;Us=Ts=!1;for(Vc=1;Vc<=ha.z[lf];++Vc)Ic= -ha.G[lf][Vc],Ae=oG(ha,lf,Ic),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Rd?Rd=Ic:Be=Ic);0<jf[Be]&&jf[Rd]>jf[Be]&&(Jm=Rd,Rd=Be,Be=Jm);xj=Rd;0==Rd&&(xj=Be,Ts=!0);for(Vc=1;Vc<=ha.z[Qd];++Vc)Ic=ha.G[Qd][Vc],Ae=oG(ha,Qd,Ic),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Ce?Ce=Ic:kf=Ic);0<jf[kf]&&jf[Ce]>jf[kf]&&(Jm=Ce,Ce=kf,kf=Jm);Aj=Ce;0==Ce&&(Aj=kf,Us=!0);yj=CG(ha,oG(ha,lf,Rd),lf);zj=CG(ha,oG(ha,lf,Be),lf);JH=CG(ha,oG(ha,Qd,Ce),Qd);KH=CG(ha,oG(ha,Qd,kf),Qd);1<(0>yj+zj?-(yj+zj):yj+zj)||0!=JH||0!=KH?Tq(ha.n,"Bad stereoinfo on allene !"): -(Km=ha.J[pc[Wc-1]]-ha.J[Qd],Lm=ha.M[pc[Wc-1]]-ha.M[Qd],Bj=Math.sqrt(Km*Km+Lm*Lm),0.001>Bj&&(Bj=0.001),0<(ha.M[Aj]-ha.M[pc[Wc-1]])*(Km/Bj)-(ha.J[Aj]-ha.J[pc[Wc-1]])*(Lm/Bj)?Uc[Jc]=1:Uc[Jc]=-1,Ts&&(Uc[Jc]*=-1),Us&&(Uc[Jc]*=-1),xj==Rd&&0>yj&&(Uc[Jc]*=-1),xj==Be&&0>zj&&(Uc[Jc]*=-1),jf[xj]>jf[Aj]&&(Uc[Jc]*=-1))}}else b:{var ob=a,Ya=Ma,Vs=FH,LH=ph,MH=o,NH=n,RL=QL,Mm=Md,Nm=void 0,Xc=void 0,Ws=void 0,qh=void 0,Ba=void 0,rh=void 0,sd=void 0,Cj=void 0,Sd=void 0,Nb=void 0,da=void 0,$=void 0,De=void 0,Om=void 0, -Yc=void 0,F=void 0,Pm=void 0,$=v(G,k,-1,4,1),Om=v(G,k,-1,4,1),Dj=void 0,Zc=void 0,Qm=void 0,Rm=void 0,Xs=void 0,Ej=void 0,Ej=-1;0<Vs[Ya]&&($[++Ej]=Vs[Ya]);for(Zc=1;Zc<=RL;++Zc)MH[Zc]==Ya&&($[++Ej]=NH[Zc]),NH[Zc]==Ya&&($[++Ej]=MH[Zc]);for(Zc=Ej+1;Zc<ob.z[Ya];++Zc){Xs=ob.t+1;Qm=1;c:for(;Qm<=ob.z[Ya];++Qm){Dj=ob.G[Ya][Qm];for(Rm=0;Rm<Zc;++Rm)if(Dj==$[Rm])continue c;LH[Dj]<Xs&&(Xs=LH[Dj],$[Zc]=Dj)}}0==Vs[Ya]&&0<ob.x[Ya]?($[3]=$[2],$[2]=$[1],$[1]=$[0],$[0]=-1):0<ob.x[Ya]&&($[3]=$[2],$[2]=$[1],$[1]=-1); -for(Ba=Cj=rh=qh=Pm=sd=Nb=0;4>Ba;++Ba)0>=$[Ba]||(Nm=oG(ob,Ya,$[Ba]),Om[Ba]=CG(ob,Nm,Ya),0<Om[Ba]?(++Nb,Pm=$[Ba],rh=$[Ba]):0>Om[Ba]?(++sd,qh=$[Ba],rh=$[Ba]):Cj=$[Ba]);Sd=Nb+sd;F=v(G,k,-1,4,1);Yc=0;if(3==ob.z[Ya]){if(1==Nb&&1==sd||3==Sd&&0<Nb&&0<sd){Tq(ob.n,"Error in C3H stereospecification !");break b}De=$[0];1==Sd?De=rh:2==Sd&&(De=Cj);da=mG(ob,Ya,De,$);F[0]=rh;F[1]=-1;F[2]=da[2];F[3]=da[1];0<Nb?Yc=1:Yc=-1}else if(4==ob.z[Ya])if(1==Sd)da=mG(ob,Ya,rh,$),F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0< -Nb?Yc=1:Yc=-1;else{De=$[0];1<Cj&&(De=Cj);1==Nb?De=Pm:1==sd&&(De=qh);da=mG(ob,Ya,De,$);Xc=v(G,k,-1,4,1);for(Ba=0;4>Ba;++Ba)Nm=oG(ob,Ya,da[Ba]),Xc[Ba]=CG(ob,Nm,Ya);if(4==Sd){if(0==Nb||0==sd){Tq(ob.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==sd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],Yc=Xc[0];else{for(Ba=0;4>Ba;++Ba)-1==Xc[Ba]&&(Xc[Ba]=0);Sd=2}}else if(3==Sd)if(3==Nb||3==sd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0<Nb?Yc=-1:Yc=1;else{1==Nb?Nb=Ws=1:sd=Ws=-1;for(Ba=0;4>Ba;++Ba)Xc[Ba]== -Ws&&(Xc[Ba]=0);Sd=2}if(2==Sd)if(1==Nb&&1==sd)da[1]==qh?(da[1]=da[2],da[2]=da[3]):da[2]==qh&&(da[2]=da[3]),F[0]=Pm,F[1]=qh,F[2]=da[2],F[3]=da[1],Yc=1;else{if(Xc[0]==Xc[1]||Xc[1]==Xc[2]){Tq(ob.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Xc[0]?(F[0]=da[0],F[1]=da[2],F[2]=da[1],F[3]=da[3]):(F[0]=da[1],F[1]=da[3],F[2]=da[2],F[3]=da[0]);1<Nb?Yc=1:Yc=-1}}var jb=void 0;$[0]==F[1]?(jb=F[0],F[0]=F[1],F[1]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[0]==F[2]?(jb=F[2],F[2]=F[0],F[0]=jb,jb=F[1],F[1]=F[3],F[3]= -jb):$[0]==F[3]&&(jb=F[3],F[3]=F[0],F[0]=jb,jb=F[1],F[1]=F[2],F[2]=jb);$[1]==F[2]?(jb=F[1],F[1]=F[2],F[2]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[1]==F[3]&&(jb=F[1],F[1]=F[3],F[3]=jb,jb=F[2],F[2]=F[3],F[3]=jb);F[2]==$[2]?Mm[Ya]=1:F[2]==$[3]?Mm[Ya]=-1:Tq(ob.n,"Error in stereoprocessing ! - t30");Mm[Ya]*=Yc}}}Va=new UD;i=v(G,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];O[c]&&(Va.b.b+=ta);0<sb[q]&&DG(a,c,sb[c],Va,Ld);var sh=w[c],Fb=void 0,Fj=void 0,th=void 0,S=void 0,S=Nc,Fb=!1;0!=a.A[c]&& -(Fb=!0);0!=Md[c]&&(Fb=!0);th=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){th=a.q[Fj][1];break}-1<th&&(Fb=!0);a.n.Ib&&0<a.e[c]&&(Fb=!0,th=1);switch(a.c[c]){case 2:S=Bb;break;case 3:sh?S="c":S=Hb;break;case 4:sh?(S=zf,0<a.x[c]&&(Fb=!0)):S=ec;break;case 5:sh?S="o":S=lc;break;case 7:sh?(S="p",0<a.x[c]&&(Fb=!0)):S=oc;break;case 8:sh?S=lg:S=Ac;break;case 13:sh?S=pg:S=Cc;Fb=!0;break;case 6:S=Fc;Fb=!0;break;case 9:S=Rb;break;case 10:S=Lb;break;case 11:S=Gb;break;case 12:S=Xb;break;case 1:S=Vb;Fb=!0;break;case 19:S= -qc;Fb=!0;break;case 20:S=rc;Fb=!0;break;case 21:S=sc;Fb=!0;break;case 22:S=tc;Fb=!0;break;case 18:Fb=!0,S=a.o[c],(D(S,va)||D(S,Sc)||D(S,xb))&&(Fb=!1)}Fb&&(S=Oc+S,1==Md[c]?S+=vb:-1==Md[c]&&(S+=wb),1==a.x[c]?S+=Vb:1<a.x[c]&&(S+=Vb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?S+=wa:S+=Aa,1<Oj(a.A[c])&&(S+=Oj(a.A[c]))),-1<th&&(S+=mb+th),S+=Qc);nn(Va.b,S);for(A=1;A<=nc;++A)if(o[A]==c||n[A]==c)d=n[A],d==c&&(d=o[A]),i[c]<i[d]&&DG(a,o[A],n[A],Va,Ld),9<A&&(Va.b.b+="%"),mn(Va,j+(new R(A)).b);Kd[c]&&(Va.b.b+=ua)}return Va.b.b} -function DF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)aD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function EF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&DF(a,c);0==a.z[d]&&DF(a,d)} -function xG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=oG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&DF(a,c)}}}function uG(a){var b;b=a.c.length;a.G=ns([b,7]);a.z=v(G,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function zG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(G,k,-1,a.u+1,1);o=v(wG,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[oG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:vG(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(wG,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function SE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(J(MD((a.J[b]+a.J[c])/2))),a.N[d]=L(J(MD((a.M[b]+a.M[c])/2)))}function yG(a,b){var c;for(c=1;c<=a.u;++c)oF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function mF(a,b){var c;c=(yE(),TC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function vG(a,b){return 2==a.s[b]?!0:!1}function oF(a,b,c){var d,e,f,g;g=1;a.b=v(G,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function RF(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=ns([b+5,2]),VD(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function RC(a){var b;a.y=0;a.r=0;bG(a);for(b=1;b<=a.t;++b)a.D=b,RF(a);a.D=0} -function CF(a){var b,c;b=v(PE,r,-1,4,1);QE(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function LE(a,b){var c,d,e,f,g,i,h,l;c=v(PE,r,-1,4,1);QE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;QE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function $F(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function HF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&OD(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Vb);g=Nj(c.indexOf(wa),c.indexOf(Aa));if(-1<d){i=go(c,d+1);try{a.n.y=iC(i,10)}catch(h){if(h=Ii(h),y(h,118))a.n.y=0;else throw h;}a.D=b;RF(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Hb)?3:D(d,Bb)?2:D(d,ec)?4:D(d,lc)?5:D(d,oc)?7:D(d,Ac)?8:D(d,Rb)?9:D(d,Lb)?10:D(d,Gb)?11:D(d,Xb)?12:D(d,Vb)?1:D(d,Cc)?13:D(d,Fc)?6:D(d,qc)?19:D(d,rc)?20:D(d,sc)?21:D(d,tc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=ND(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=ND(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=ND(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=ND(c,g++);for(;45==e;)--d,e=ND(c,g++)}a.A[b]=d}}} -function WC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new CC(b);try{for(;b.k=vC(b,b.b),b.k<b.j;)d=ID(iC(yC(b),10)).b,c=e=ID(iC(yC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ii(f),y(f,118))kn(f);else throw f;}}function DG(a,b,c,d,e){b=oG(a,b,c);5!=a.i[b]&&vG(a,b)?d.b.b+=rb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),nn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} -function SF(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Tq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Tq(a.n,"Stereomarking allowed only on single and double bonds!")} -function BG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=oG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=oG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=oG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=oG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Tq(a.n,"Not unique E/Z geometry !");else{i=oG(a,b,e);f=oG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=oG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function tG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=oG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(vG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function CG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function FF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=tG(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function TE(a){lG(this);this.n=a;this.y=this.u=this.t=0} -function tF(a,b){var c,d,e,f,g,i,h;TE.call(this,a);f=j;i=rF(b);if(null!=i){h=new BC(b,i,!0);for(e=1;4>=e;++e)f=sF(h,i);g=ID(iC(Yn(f.substr(0,3)),10)).b;c=ID(iC(Yn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)TF(this),f=sF(h,i),this.J[e]=(new HD(ED(Yn(f.substr(0,10))))).b,this.M[e]=-(new HD(ED(Yn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Yn(f.substr(31,d-31)),HF(this,e,d),62<=f.length&&(f=Yn(f.substr(60,3)),0<f.length&&(f=ID(iC(f,10)).b,0<f&&(this.D=e,a.y=f,RF(this),this.D=0)));for(e=1;e<=c;++e)YF(this), -f=sF(h,i),this.H[e]=ID(iC(Yn(f.substr(0,3)),10)).b,this.I[e]=ID(iC(Yn(f.substr(3,3)),10)).b,g=ID(iC(Yn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=ID(iC(Yn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);uG(this);$F(this);RE(this);for(jD(this);(h.k=vC(h,h.b),h.k<h.j)&&!(null==(f=yC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new AC(f);yC(g);yC(g);i=ID(iC(yC(g),10)).b; -for(e=1;e<=i;++e)c=ID(iC(yC(g),10)).b,this.A[c]=ID(iC(yC(g),10)).b}if(0==f.indexOf("M APO")){g=new AC(f);yC(g);yC(g);i=ID(iC(yC(g),10)).b;for(e=1;e<=i;++e)c=ID(iC(yC(g),10)).b,f=ID(iC(yC(g),10)).b,this.D=c,Z(this,0),HF(this,this.t,qc+f),this.D=0}}xG(this);jD(this)}} -function iD(a,b){var c,d,e,f,g;TE.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));OD(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new AC(b);d=ID(iC(yC(f),10)).b;e=ID(iC(yC(f),10)).b;for(c=1;c<=d;++c)g=yC(f),TF(this),HF(this,this.t,g),this.J[c]=(new HD(ED(yC(f)))).b,this.M[c]=-(new HD(ED(yC(f)))).b;for(c=1;c<=e;++c)if(YF(this),this.H[c]=ID(iC(yC(f),10)).b,this.I[c]=ID(iC(yC(f),10)).b,this.s[c]=ID(iC(yC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(I,r,-1,9,1);l=v(I,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.n&&(cE(b,!1),dE(b,qE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function wE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,fC);Yz(d,0,0,b,c);a.mb?(Y(d,(kz(),pz)),c=13*(a.X+a.R),bE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,yz(fC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,HD),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)aE(a,d,b,1),aE(a,d,b,2);a.b=c;nE(a.Nb,a.Kb,0,0)}} -function gE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);fE(a,b,c+m-i,f,d-4-i-1,e,h)} -function xE(a,b){var c,d,e,f,g,i,h;kC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=yE(b);h=new HB(b,g,!0);d=j;for(c=1;5>=c;++c)d=zE(h,g);c=PC(oB(Gn(d.substr(0,3)),10)).a;f=PC(oB(Gn(d.substr(3,3)),10)).a;zE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=zE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new AE(a,e)}VD(a,1,c,1);VD(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new AE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",WB(a),!1;null!=a.f&&a.Y&&bC(a.Y,a.f,!0);null!=a.i&& -a.Y&&bC(a.Y,a.i,!1);g=BE(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new CE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];VD(a,1,g,0)}WB(a);return!0} -function DE(a,b){var c,d,e,f,g,i,h,l;kC(a);c=f=0;l=new HB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=AB(l);a.sb=0;for(d=1;d<=g;++d)if(h=EB(l),Gn(h),!E(h,Vg))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new oC(a,h);if(0==a.Y.s)return qC(a,"ERROR - problems in reading/processing molecule !"),aB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return qC(a,"ERROR - strange reaction - fixing !"),aB(),!1;if(3<i)return qC(a,"ERROR - strange reaction !"),aB(),!1;1<a.sb&&!e&&VB(a,qf);e&&!a.Ab&&VB(a,Tf);!e&&a.Ab&& -VB(a,uf);e?(VD(a,1,f,1),VD(a,f+1,c-1,2),VD(a,c,a.sb,3)):VD(a,1,a.sb,0);WB(a);return!0}function fq(a,b){a.ib=!0;a.I=b} -function jq(a,b){var c,d;if(0==b)return!1;TD(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:gC(a);d=a.Z;d.a=d.b;d.b.c=null;EE(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;FE(a,CD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new ru("Cannot redo. Index is out of range."); -if(!d.a.c)throw new ru(Yb);d.a=d.a.c;FE(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=ht(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(fq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=VC(d),cC(a,d,!1),null!=a.qb&&JB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=ht(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(fq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=VC(d),cC(a,d,!1),null!=a.qb&&JB(a.qb,null));break;case 101:a.Fb&&wD(a.Fb);a.Fb=new GE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new HE(a):a.yb._b.c.$?IE(a.yb._b.c): -dC(a.yb);break;case 113:a.a&&wD(a.a);a.a=new GE(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,XB(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=JE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(WD,k,-1,4,1);XD(a.Y,d);a.kb=!0;a.Y=new MD(a.Y);d=J(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;pC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,KE(a.Y,a.Y.C),a.Y.C=0,UD(a)):0<a.Y.D&&(a.kb=!0,LE(a.Y,a.Y.D), -a.Y.D=0,UD(a));ME(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new rA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new jA(c),pA(i,g),g.c=c,Ey(g.d,a);Cx(a,i);a.D=i}qA(a.D,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(wD(a.n),a.n=null);0==a.Y.C&&(a.n=new GE(2,a));a.c=18; -break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,UD(a)),18==a.c&&(d=Ln((gq(),hq)._b.a.gb,Mg),NE(a.Y,a.Y.C,d),UD(a)),ME(a.Y))}WB(a);return!0} -function cq(a){var b,c,d;d=rC(a);c=j;if(a.Ab){var e,f,g;g=zr([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)JE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(OE(g[1][0],3)+OE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+PE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+PE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new QE(a,a.eb,a.sb)),c=PE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function RE(a,b,c,d){var e;e=c;var f=d,g,i;(g=SE(b),i=0!=(b.e&2),g||i)?(a.Ab?qA((!a.v&&(a.v=SB(a,!0)),a.v),a,e,f):qA((!a.u&&(a.u=SB(a,!1)),a.u),a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=TE(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){b=0;for(e=1;13>=e;++e)if(c<e*(a.X+a.R)){b=e;break}c=0;for(e=1;e<=TB+2;++e)if(d<e*(a.X+a.R)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",WB(a), -!0;if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=jq(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)KE(a.Y,a.Y.C),a.Y.C=0,UD(a);else{if(106==a.b)return!0;if(108==a.b)UE(a.Y,a.Y.C,0),UD(a);else if(157==a.b)UE(a.Y,a.Y.C,1),UD(a);else if(158==a.b)UE(a.Y,a.Y.C,-1),UD(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):UD(a); -else if(206<=a.b&&229>=a.b)a.N=2,VE(a.Y),UD(a);else if(230==a.b)a.N=3,UD(a);else if(233<=a.b&&262>a.b)WE(a.Y,!1),UD(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;NE(a.Y,a.Y.C,Ln(a.yb.e._b.a.gb,Mg));UD(a)}else if(105==a.b)XE(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Ln((gq(),hq)._b.a.gb,Mg),1>d.length&&(d=Lc),NE(a.Y,a.Y.C,d)),UD(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,VE(a.Y),UD(a);else if(0<a.Y.D)if(104==a.b)LE(a.Y, -a.Y.D),a.Y.D=0,UD(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])fq(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;KE(d,c);d.a[c]=0}a.Y.D=0;UD(a)}else if(201==a.b)YE(a.Y,a.Y.D),UD(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),UD(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,UD(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,UD(a); -else if(206<=a.b&&229>=a.b)a.N=2,VE(a.Y),UD(a);else if(107==a.b){if(!a.yb.b)return!0;d=Ln(a.yb.e._b.a.gb,Mg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;UD(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new $D(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(ZE(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<= -a.b&&229>=a.b?(a.Y.K=c,a.Y.N=d,a.N=2,VE(a.Y)):300<a.b?(ZE(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Ln((gq(),hq)._b.a.gb,Mg),1>d.length&&(d=Lc),NE(a.Y,1,d))):230==a.b?aC(a,null):233<=a.b&&262>a.b?(ZE(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,WE(a.Y,!0)):aB();UD(a)}else e=!1;e&&(ME(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,WB(a))}return e} -function $E(a,b,c,d){var e,f;if(a.y||!a.gb||SE(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=aF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)KE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),LE(b,e),0<aF(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){fq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,M(L(Math.round(h))));b.i[b.u]=b.s;0<aF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;fq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if(TE(b)||SE(b))SD(a.Y,e),a.N= -5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(WD,k,-1,4,1);XD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;TD(a);a.kb=!0;WB(a);a.Lb=c;a.Mb=d;return!0} -function bF(a,b,c,d){var e,f,g;if(!a.y&&!SE(b)){c-=a.X;d-=2*a.X;g=!1;f=0;b=1;a:for(;b<=a.sb;++b){e=a.eb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((FD(),KD)?350:170)+1,n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.s;++n)l=i-e.I[n],m=h-e.L[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.eb[b].C=0<e?e:0;a.eb[b].D=0>e?-e:0;f=b;g=!0;0<a.eb[b].C&&null!=a.pb&&JB(a.pb,G(SC,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= -0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;TD(a);a.kb=!0;WB(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} -function cF(a){if(a.y)return!0;a.ib=!1;a.O=Xg;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=aF(b,b.s),6>b.y[c]&&(dF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),KE(b,b.s));b.B=!1;UD(a)}else a:{var b=a.Y,e,f;c=aF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):fq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],fq(b.k,"Not possible connection !")):(b.H[b.t]= -c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=M(L(TC((b.I[b.E]+b.I[c])/2))),b.M[b.t]=M(L(TC((b.L[b.E]+b.L[c])/2))))}}ZD(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,CD(b),b.a.c=c),UD(a),a.q=!1)}else 5==a.N&&(ZD(a.Y),UD(a));0<a.N&&(a.C=!1,TD(a),a.kb=!0,ME(a.Y),eF(a.Y),WB(a),a.N=0,a.e=!1);if(KD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,TD(a),a.kb=!0,WB(a);return!0}function TD(a){a.jb=!1;a.lb=!1;a.kb=!1} -function VB(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(uf)?a.Ab=!1:-1<b.indexOf(Tf)&&(a.Ab=!0);-1<b.indexOf("noautoez")?a.o=!1:-1<b.indexOf("autoez")&&(a.o=!0);-1<b.indexOf("nostereo")?a.Ib=!1:-1<b.indexOf("stereo")&&(a.Ib=!0); 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if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&UE(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,UE(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(240==a.k.b)$(a,0),a.C= -a.s,$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=4;else if(260==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=4,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(261==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(241==a.k.b)$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=4;else if(243==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),c=3;else if(238==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]= -3,a.o=!1,c=2;else if(249==a.k.b)$(a,0),a.C=a.s,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=2;else if(250==a.k.b)$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=1;else 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function VE(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])xF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,xF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){fq(a.k,"ERROR - cannot add aromatic spiro ring 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-b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(q=-q,m=0);n=a.I[b]+o*e-q*g;q=a.L[b]+q*e+o*g;for(d=1;d<=i;++d)ZE(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)ZE(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)dF(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[uF(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[uF(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,r,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=M(L(TC((a.I[b]+a.I[e])/2))),a.M[c]=M(L(TC((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;dF(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=M(L(TC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=M(L(TC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(dF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=M(L(TC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=M(L(TC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(dF(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=M(L(TC((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=M(L(TC((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(KE(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&wF(a,i);-1<l&&(a.C=l)} -function xF(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)ZE(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function wF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=aF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function uF(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function yF(a,b,c){var d,e,f,g;e=Xg;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(ys(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)ys(c[d])&&!ms(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)ss(c[d],e)&&(b[d]=g,c[d]=Xg,++f);if(f==a.s)break}return g==a.s} -function YD(a){var b,c,d;b=v(WD,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{XD(a,b);c=~~(c/2)-M(L(Math.round(b[0])));d=~~(d/2)-M(L(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;ZD(a)}} -function XD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function UE(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=zF(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&fq(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?fq(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?fq(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?fq(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:fq(a.k,"Charge change not possible on the halogen !");break;case 18:fq(a.k, -"Use X button to change charge on the X atom !")}} -function BE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,r,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,r,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&KE(a,c);YD(a);fq(a.k,"Smaller part(s) removed !");return 1} -function aF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function eF(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];ME(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),ME(a));4==a.r[d]&&(a.r[d]=1)}} -function tF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function pC(a){var b;AF(a);b=a.r.length;a.J=v(I,r,-1,b,1);a.M=v(I,r,-1,b,1);ZD(a);ME(a)} -function ZE(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,r,-1,c,1),bD(a.b,b,a.b.length),a.b=b,b=v(I,r,-1,c,1),bD(a.z,b,a.z.length),a.z=b,b=v(I,r,-1,c,1),bD(a.w,b,a.w.length),a.w=b,b=v(I,r,-1,c,1),bD(a.d,b,a.d.length),a.d=b,b=v(Kr,k,1,c,0),bD(a.c,b,a.c.length),a.c=b,b=v(Kr,k,1,c,0),bD(a.n,b,a.n.length),a.n=b,b=v(WD,k,-1,c,1),bD(a.I,b,a.I.length),a.I=b,b=v(WD,k,-1,c,1),bD(a.L,b,a.L.length),a.L=b,b=zr([c,7]),bD(a.F,b,a.F.length),a.F=b,c=v(I,r,-1,c,1),bD(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function uE(a,b,c,d,e,f){var g;g=M(L(TC(a.I[b]-c/2)));f||(g-=d-c);a=M(L(TC(a.L[b]-~~(e/2))));return new ly(g-1-2,a-2,d+1+4,e+4)} -function dF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,r,-1,b,1),bD(a.G,c,a.G.length),a.G=c,c=v(I,r,-1,b,1),bD(a.H,c,a.H.length),a.H=c,c=v(I,r,-1,b,1),bD(a.r,c,a.r.length),a.r=c,c=v(I,r,-1,b,1),bD(a.A,c,a.A.length),a.A=c,c=v(I,r,-1,b,1),bD(a.J,c,a.J.length),a.J=c,c=v(I,r,-1,b,1),bD(a.M,c,a.M.length),a.M=c,b=v(Kr,k,1,b,0),bD(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function PE(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(FD(),aa);i+="JME 2013-04-10 "+new pD+"\n \n";i+=OE(a.s,3)+OE(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=gF(0.055999999999999994*(a.I[e]-c),10,4)+gF(0.055999999999999994*(g-a.L[e]),10,4)+gF(0,10,4);h=tE(a,e);1==h.length?h+=" ":2==h.length?h+=ea:3<h.length&&(h="Q "); -i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+OE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=OE(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:BF(a,e)&&(g=2),c=OE(a.G[e],3)+OE(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=OE(a.H[e],3)+OE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=OE(a.H[e],3)+OE(a.G[e],3)),i+=c+OE(g,3)+OE(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+OE(e,4)+OE(a.z[e],4)+aa);return i+"M END\n"} -function hF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,A,K,O,V,ca,N,ec,xc,Mf,vb,Gd,Hd,Id,ib,yc;o=v(I,r,-1,a.s+10,1);n=v(I,r,-1,a.s+10,1);l=v(I,r,-1,a.s+1,1);m=v(I,r,-1,7,1);vb=v(I,r,-1,a.s+1,1);w=v(CF,k,-1,a.s+1,2);H=v(CF,k,-1,a.t+1,2);ec=0;if(0==a.s)return j;BE(a,!0);Mf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Mf=!1;break}if(a.k.r&&Mf){DF(a);eF(a);EF(a,H);FF(a,w,H);var Ab,jd,Se,Xb,me,kd,ld,db,zG,Kd,t,wa,km,lm,Zr,Ze,La,mm,nm,Bc,om;Ab=v(I,r,-1,a.s+1,1);jd=v(I,r,-1,a.s+1,1);db=v(GF,k,-1,a.s+1,3);var $r=a.s,pm, -eh,as,Yf,mj,te,$e;mj=v(GF,k,-1,$r+2,3);te=v(I,r,-1,100,1);$e=5;Yf=0;te[0]=3;mj[1]=Zg;mj[2]=$g;as=2;if(!(3>$r))for(;$e<te[Yf]*te[Yf];){eh=0;for(pm=!0;pm&&eh<=Yf&&$e>=te[eh]*te[eh];)0==$e%te[eh]?pm=!1:++eh;if(pm){mj[++as]=vs($e);if(as>=$r)break;Yf<te.length-1&&(++Yf,te[Yf]=$e)}$e+=2}for(t=1;t<=a.s;++t){for(wa=nm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(nm*=a.f[wa]);mm=a.b[t];18==mm&&(om=a.n[t],kd=om.charCodeAt(0)-65+1,ld=0,1<om.length&&(ld=om.charCodeAt(1)-97),0>kd&&(kd=0),0>ld&&(ld=0),mm=28*kd+ld); -Ze=0;-2>a.z[t]?Ze=1:-2==a.z[t]?Ze=2:-1==a.z[t]?Ze=3:1==a.z[t]?Ze=4:2==a.z[t]?Ze=5:2<a.z[t]&&(Ze=6);Bc=1;db[t]=vs(nm);Bc*=126;db[t]=qs(db[t],vs(a.w[t]*Bc));Bc*=7;db[t]=qs(db[t],vs(Ze*Bc));Bc*=7;db[t]=qs(db[t],vs(mm*Bc));Bc*=783;db[t]=qs(db[t],vs(a.y[t]*Bc))}for(me=0;!yF(a,Ab,db);){Zr=!1;for(t=1;t<=a.s;++t)Ab[t]!=jd[t]&&(jd[t]=Ab[t],Zr=!0);if(Zr){for(t=1;t<=a.s;++t){db[t]=Yg;for(wa=1;wa<=a.y[t];++wa)db[t]=zs(db[t],mj[Ab[a.F[t][wa]]])}me=0}else if(0<me){for(t=1;t<=a.s;++t)db[t]=Yg;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Ab[t]==Ab[wa]){db[t]=Zg;break a}}else{for(t=1;t<=a.s;++t){db[t]=Yg;for(wa=1;wa<=a.y[t];++wa)Se=a.F[t][wa],db[t]=zs(db[t],vs(a.b[Se]*a.f[uF(a,t,Se)]))}me=1}yF(a,Ab,db);for(t=1;t<=a.s;++t)db[t]=vs(jd[t]*a.s+Ab[t])}for(t=1;t<=a.s;++t)jd[t]=Ab[t];for(La=1;La<=a.s;++La)for(t=1;t<=a.s;++t)if(jd[t]==La){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[La];a.z[t]=a.z[La];a.I[t]=a.I[La];a.L[t]=a.L[La];a.y[t]=a.y[La];a.b[La]=a.b[0];a.z[La]=a.z[0]; -a.I[La]=a.I[0];a.L[La]=a.L[0];a.y[La]=a.y[0];jd[t]=jd[La];jd[La]=La;a.n[0]=a.n[t];a.n[t]=a.n[La];a.n[La]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[La];a.d[La]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[La];a.c[La]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[La];a.w[La]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Ab[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Ab[a.G[t]],a.H[t]=Ab[a.H[t]],a.G[t]>a.H[t]&&(Kd=a.G[t],a.G[t]=a.H[t],a.H[t]=Kd,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){lm=km= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<km?(km=a.G[wa],lm=a.H[wa],Xb=wa):a.G[wa]==km&&a.H[wa]<lm&&(lm=a.H[wa],Xb=wa);Kd=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Kd;Kd=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Kd;Kd=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Kd;Kd=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Kd;zG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=zG}pC(a);ME(a);EF(a,H);FF(a,w,H)}else{EF(a,H);a.f=v(I,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)a.f[q]=a.r[q]}c=1;a.a=v(I,r,-1,a.s+1,1);yc=1;a.a[1]=1;for(ca=0;;){N=0;for(q=1;q<=a.y[c];++q)if(g=a.F[c][q],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=vb[c]){xc=!0;for(K=1;K<=ec;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){xc=!1;break}xc&&(++ec,o[ec]=c,n[ec]=g)}}else m[++N]=g;if(0==N){if(yc==a.s)break;c=l[ca--]}else if(1==N)vb[m[1]]=c,c=m[1],a.a[c]=++yc;else{l[++ca]=c;e=0;for(q=1;q<=N;++q)if(h=uF(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=uF(a,m[q],c),2==a.f[h]||3==a.f[h]){e=m[q];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++yc}}vb=v(I,r,-1,a.s+1,1);b=v(I,r,-1,a.s+1,1);O=v(CF,k,-1,a.s+1,2);Gd=v(CF,k,-1,a.s+1,2);f=yc=ca=0; -for(q=1;q<=a.s;++q)if(1==a.a[q]){c=q;break}a:for(;;){0<f&&(vb[c]=f);b[++yc]=c;for(a.a[c]=0;;){N=e=0;V=a.s+1;q=1;b:for(;q<=a.y[c];++q){g=a.F[c][q];for(A=1;A<=ec;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.a[g]&&(++N,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ca)break a;Gd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<N&&(l[++ca]=f,O[e]=!0)}Hd=v(I,r,-1,a.t+1,1);Id=v(I,r,-1,a.s+1,1);if(a.k.Ib){var BG=vb,BK=ec,bs,CG,fh,ue,cs,ds,Ka,nj,es;fh=v(I,r,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)fh[b[Ka]]=Ka;cs=v(CF, -k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)bs=b[Ka],CG=BG[bs],ue=uF(a,bs,CG),0!=ue&&(HF(a,ue,fh,Hd,H),cs[ue]=!0);for(Ka=1;Ka<=a.t;++Ka)cs[Ka]||HF(a,Ka,fh,Hd,H);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){ds=es=0;for(nj=1;nj<=a.y[Ka];++nj){ue=uF(a,Ka,a.F[Ka][nj]);if(5==a.f[ue])continue a;1==a.r[ue]&&0!=IF(a,ue,Ka)&&++es;2==a.r[ue]&&(ds=a.F[Ka][nj])}if(0!=es)if(0<ds){var ga=a,EG=Ka,af=fh,Oc=Id,gc=void 0,oj=void 0,Cc=void 0,ve=void 0,Dc=void 0,qm=void 0,rm=void 0,sm=void 0,Ld=void 0,Pc=void 0,Qc=void 0, -fs=void 0,pj=void 0,Md=void 0,qj=void 0,we=void 0,rj=void 0,gs=void 0,sj=void 0,xe=void 0,FG=void 0,bf=void 0,GG=void 0,hs=void 0,tj=void 0,cf=void 0,Qc=1,oj=EG,gc=v(I,r,-1,ga.s+1,1);for(gc[1]=EG;;){fs=!1;for(Pc=1;Pc<=ga.y[oj];++Pc)if(Cc=ga.F[oj][Pc],!(Cc==gc[1]||Cc==gc[Qc-1]))if(ve=uF(ga,oj,Cc),2==ga.r[ve]&&5!=ga.f[ve]){oj=gc[++Qc]=Cc;fs=!0;break}if(!fs)break}if(!(0==Qc%2||2>ga.y[gc[Qc]]||3<ga.y[gc[Qc]])){cf=gc[1];Dc=gc[~~((Qc+1)/2)];Ld=gc[Qc];bf=xe=we=Md=0;hs=gs=!1;for(Pc=1;Pc<=ga.y[cf];++Pc)Cc= -ga.F[cf][Pc],ve=uF(ga,cf,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==Md?Md=Cc:we=Cc);0<af[we]&&af[Md]>af[we]&&(qm=Md,Md=we,we=qm);pj=Md;0==Md&&(pj=we,gs=!0);for(Pc=1;Pc<=ga.y[Ld];++Pc)Cc=ga.F[Ld][Pc],ve=uF(ga,Ld,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==xe?xe=Cc:bf=Cc);0<af[bf]&&af[xe]>af[bf]&&(qm=xe,xe=bf,bf=qm);sj=xe;0==xe&&(sj=bf,hs=!0);qj=IF(ga,uF(ga,cf,Md),cf);rj=IF(ga,uF(ga,cf,we),cf);FG=IF(ga,uF(ga,Ld,xe),Ld);GG=IF(ga,uF(ga,Ld,bf),Ld);1<(0>qj+rj?-(qj+rj):qj+rj)||0!=FG||0!=GG?fq(ga.k,"Bad stereoinfo on allene !"): -(rm=ga.I[gc[Qc-1]]-ga.I[Ld],sm=ga.L[gc[Qc-1]]-ga.L[Ld],tj=Math.sqrt(rm*rm+sm*sm),0.001>tj&&(tj=0.001),0<(ga.L[sj]-ga.L[gc[Qc-1]])*(rm/tj)-(ga.I[sj]-ga.I[gc[Qc-1]])*(sm/tj)?Oc[Dc]=1:Oc[Dc]=-1,gs&&(Oc[Dc]*=-1),hs&&(Oc[Dc]*=-1),pj==Md&&0>qj&&(Oc[Dc]*=-1),pj==we&&0>rj&&(Oc[Dc]*=-1),af[pj]>af[sj]&&(Oc[Dc]*=-1))}}else b:{var qb=a,Wa=Ka,is=BG,HG=fh,IG=o,JG=n,CK=BK,tm=Id,um=void 0,Rc=void 0,js=void 0,gh=void 0,ya=void 0,hh=void 0,nd=void 0,uj=void 0,Nd=void 0,Lb=void 0,da=void 0,ba=void 0,ye=void 0,vm=void 0, -Sc=void 0,F=void 0,wm=void 0,ba=v(I,r,-1,4,1),vm=v(I,r,-1,4,1),vj=void 0,Tc=void 0,xm=void 0,ym=void 0,ks=void 0,wj=void 0,wj=-1;0<is[Wa]&&(ba[++wj]=is[Wa]);for(Tc=1;Tc<=CK;++Tc)IG[Tc]==Wa&&(ba[++wj]=JG[Tc]),JG[Tc]==Wa&&(ba[++wj]=IG[Tc]);for(Tc=wj+1;Tc<qb.y[Wa];++Tc){ks=qb.s+1;xm=1;c:for(;xm<=qb.y[Wa];++xm){vj=qb.F[Wa][xm];for(ym=0;ym<Tc;++ym)if(vj==ba[ym])continue c;HG[vj]<ks&&(ks=HG[vj],ba[Tc]=vj)}}0==is[Wa]&&0<qb.w[Wa]?(ba[3]=ba[2],ba[2]=ba[1],ba[1]=ba[0],ba[0]=-1):0<qb.w[Wa]&&(ba[3]=ba[2],ba[2]= -ba[1],ba[1]=-1);for(ya=uj=hh=gh=wm=nd=Lb=0;4>ya;++ya)0>=ba[ya]||(um=uF(qb,Wa,ba[ya]),vm[ya]=IF(qb,um,Wa),0<vm[ya]?(++Lb,wm=ba[ya],hh=ba[ya]):0>vm[ya]?(++nd,gh=ba[ya],hh=ba[ya]):uj=ba[ya]);Nd=Lb+nd;F=v(I,r,-1,4,1);Sc=0;if(3==qb.y[Wa]){if(1==Lb&&1==nd||3==Nd&&0<Lb&&0<nd){fq(qb.k,"Error in C3H stereospecification !");break b}ye=ba[0];1==Nd?ye=hh:2==Nd&&(ye=uj);da=sF(qb,Wa,ye,ba);F[0]=hh;F[1]=-1;F[2]=da[2];F[3]=da[1];0<Lb?Sc=1:Sc=-1}else if(4==qb.y[Wa])if(1==Nd)da=sF(qb,Wa,hh,ba),F[0]=da[0],F[1]=da[3], -F[2]=da[2],F[3]=da[1],0<Lb?Sc=1:Sc=-1;else{ye=ba[0];1<uj&&(ye=uj);1==Lb?ye=wm:1==nd&&(ye=gh);da=sF(qb,Wa,ye,ba);Rc=v(I,r,-1,4,1);for(ya=0;4>ya;++ya)um=uF(qb,Wa,da[ya]),Rc[ya]=IF(qb,um,Wa);if(4==Nd){if(0==Lb||0==nd){fq(qb.k,"Error in C4 stereospecification !");break b}if(1==Lb||1==nd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],Sc=Rc[0];else{for(ya=0;4>ya;++ya)-1==Rc[ya]&&(Rc[ya]=0);Nd=2}}else if(3==Nd)if(3==Lb||3==nd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0<Lb?Sc=-1:Sc=1;else{1==Lb?Lb=js=1:nd= -js=-1;for(ya=0;4>ya;++ya)Rc[ya]==js&&(Rc[ya]=0);Nd=2}if(2==Nd)if(1==Lb&&1==nd)da[1]==gh?(da[1]=da[2],da[2]=da[3]):da[2]==gh&&(da[2]=da[3]),F[0]=wm,F[1]=gh,F[2]=da[2],F[3]=da[1],Sc=1;else{if(Rc[0]==Rc[1]||Rc[1]==Rc[2]){fq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Rc[0]?(F[0]=da[0],F[1]=da[2],F[2]=da[1],F[3]=da[3]):(F[0]=da[1],F[1]=da[3],F[2]=da[2],F[3]=da[0]);1<Lb?Sc=1:Sc=-1}}var kb=void 0;ba[0]==F[1]?(kb=F[0],F[0]=F[1],F[1]=kb,kb=F[2],F[2]=F[3],F[3]=kb):ba[0]==F[2]?(kb=F[2],F[2]=F[0], -F[0]=kb,kb=F[1],F[1]=F[3],F[3]=kb):ba[0]==F[3]&&(kb=F[3],F[3]=F[0],F[0]=kb,kb=F[1],F[1]=F[2],F[2]=kb);ba[1]==F[2]?(kb=F[1],F[1]=F[2],F[2]=kb,kb=F[2],F[2]=F[3],F[3]=kb):ba[1]==F[3]&&(kb=F[1],F[1]=F[3],F[3]=kb,kb=F[2],F[2]=F[3],F[3]=kb);F[2]==ba[2]?tm[Wa]=1:F[2]==ba[3]?tm[Wa]=-1:fq(qb.k,"Error in stereoprocessing ! - t30");tm[Wa]*=Sc}}}ib=new aD;i=v(I,r,-1,a.s+1,1);for(q=1;q<=a.s;++q)i[b[q]]=q;for(q=1;q<=a.s;++q){c=b[q];O[c]&&Vm(ib.a,ua);0<vb[q]&&JF(a,c,vb[c],ib,Hd);var ih=w[c],Cb=void 0,xj=void 0, -jh=void 0,R=void 0,R=Lc,Cb=!1;0!=a.z[c]&&(Cb=!0);0!=Id[c]&&(Cb=!0);jh=-1;for(xj=1;xj<=a.x;++xj)if(a.p[xj][0]==c){jh=a.p[xj][1];break}-1<jh&&(Cb=!0);a.k.Hb&&0<a.d[c]&&(Cb=!0,jh=1);switch(a.b[c]){case 2:R=Bb;break;case 3:ih?R="c":R=Fb;break;case 4:ih?(R=rf,0<a.w[c]&&(Cb=!0)):R=cc;break;case 5:ih?R="o":R=lc;break;case 7:ih?(R="p",0<a.w[c]&&(Cb=!0)):R=nc;break;case 8:ih?R=cg:R=Ac;break;case 13:ih?R=fg:R=Fc;Cb=!0;break;case 6:R=Gc;Cb=!0;break;case 9:R=Pb;break;case 10:R=Jb;break;case 11:R=Eb;break;case 12:R= -Vb;break;case 1:R=Tb;Cb=!0;break;case 19:R=oc;Cb=!0;break;case 20:R=pc;Cb=!0;break;case 21:R=qc;Cb=!0;break;case 22:R=rc;Cb=!0;break;case 18:Cb=!0,R=a.n[c],(E(R,xa)||E(R,Wc)||E(R,wb))&&(Cb=!1)}Cb&&(R=Mc+R,1==Id[c]?R+=ub:-1==Id[c]&&(R+="@@"),1==a.w[c]?R+=Tb:1<a.w[c]&&(R+=Tb+a.w[c]),0!=a.z[c]&&(0<a.z[c]?R+=za:R+=Ca,1<Dj(a.z[c])&&(R+=Dj(a.z[c]))),-1<jh&&(R+=mb+jh),R+=Uc);Vm(ib.a,R);for(A=1;A<=ec;++A)if(o[A]==c||n[A]==c)d=n[A],d==c&&(d=o[A]),i[c]<i[d]&&JF(a,o[A],n[A],ib,Hd),9<A&&Vm(ib.a,"%"),Wm(ib,j+ -(new T(A)).a);Gd[c]&&Vm(ib.a,va)}return Kn(ib.a)} -function KE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)gC(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function LE(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&KE(a,c);0==a.y[d]&&KE(a,d)} -function DF(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=uF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&KE(a,c)}}}function AF(a){var b;b=a.b.length;a.F=zr([b,7]);a.y=v(I,r,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function FF(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,r,-1,a.t+1,1);o=v(CF,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[uF(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:BF(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(CF,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function ZD(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=M(L(TC((a.I[b]+a.I[c])/2))),a.M[d]=M(L(TC((a.L[b]+a.L[c])/2)))}function EF(a,b){var c;for(c=1;c<=a.t;++c)vE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function tE(a,b){var c;c=(FD(),ZB)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function BF(a,b){return 2==a.r[b]?!0:!1}function vE(a,b,c){var d,e,f,g;g=1;a.a=v(I,r,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function XE(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=zr([b+5,2]),bD(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function XB(a){var b;a.x=0;a.q=0;hF(a);for(b=1;b<=a.s;++b)a.C=b,XE(a);a.C=0} -function JE(a){var b,c;b=v(WD,k,-1,4,1);XD(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function SD(a,b){var c,d,e,f,g,i,h,l;c=v(WD,k,-1,4,1);XD(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;XD(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function fF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function NE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Mc)&&UC(c,Uc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Tb);g=Cj(c.indexOf(za),c.indexOf(Ca));if(-1<d){i=mu(c,d+1);try{a.k.x=oB(i,10)}catch(h){if(h=xi(h),y(h,73))a.k.x=0;else throw h;}a.C=b;XE(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=E(d,Fb)?3:E(d,Bb)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,Ac)?8:E(d,Pb)?9:E(d,Jb)?10:E(d,Eb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Fc)?13:E(d,Gc)?6:E(d,oc)?19:E(d,pc)?20:E(d,qc)?21:E(d,rc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=CC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=CC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=CC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=CC(c,g++);for(;45==e;)--d,e=CC(c,g++)}a.z[b]=d}}} -function bC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new IB(b);try{for(;b.j=BB(b,b.a),b.j<b.i;)d=PC(oB(EB(b),10)).a,c=e=PC(oB(EB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=xi(f),y(f,73))Tm(f);else throw f;}}function JF(a,b,c,d,e){b=uF(a,b,c);5!=a.f[b]&&BF(a,b)?Vm(d.a,rb):3==a.r[b]?Vm(d.a,ma):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),Vm(d.a,e)):1==e[b]?Vm(d.a,Ya):-1==e[b]&&Vm(d.a,Nc)} -function YE(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,fq(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:fq(a.k,"Stereomarking allowed only on single and double bonds!")} -function HF(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=uF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=uF(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=uF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=uF(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,q=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))fq(a.k,"Not unique E/Z geometry !");else{i=uF(a,b,e);f=uF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=uF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function zF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=uF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(BF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function IF(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function ME(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=zF(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function $D(a){rF(this);this.k=a;this.x=this.t=this.s=0} -function AE(a,b){var c,d,e,f,g,i,h;$D.call(this,a);f=j;i=yE(b);if(null!=i){h=new HB(b,i,!0);for(e=1;4>=e;++e)f=zE(h,i);g=PC(oB(Gn(f.substr(0,3)),10)).a;c=PC(oB(Gn(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)ZE(this),f=zE(h,i),this.I[e]=(new OC(LC(Gn(f.substr(0,10))))).a,this.L[e]=-(new OC(LC(Gn(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Gn(f.substr(31,d-31)),NE(this,e,d),62<=f.length&&(f=Gn(f.substr(60,3)),0<f.length&&(f=PC(oB(f,10)).a,0<f&&(this.C=e,a.x=f,XE(this),this.C=0)));for(e=1;e<=c;++e)dF(this), -f=zE(h,i),this.G[e]=PC(oB(Gn(f.substr(0,3)),10)).a,this.H[e]=PC(oB(Gn(f.substr(3,3)),10)).a,g=PC(oB(Gn(f.substr(6,3)),10)).a,1==g?this.r[e]=1:2==g?this.r[e]=2:3==g?this.r[e]=3:this.r[e]=9,d=0,11<f.length&&(d=PC(oB(Gn(f.substr(9,3)),10)).a),1==g&&1==d&&(this.r[e]=1,this.A[e]=1),1==g&&6==d&&(this.r[e]=1,this.A[e]=2);AF(this);fF(this);YD(this);for(pC(this);(h.j=BB(h,h.a),h.j<h.i)&&!(null==(f=EB(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new GB(f);EB(g);EB(g);i=PC(oB(EB(g),10)).a; -for(e=1;e<=i;++e)c=PC(oB(EB(g),10)).a,this.z[c]=PC(oB(EB(g),10)).a}if(0==f.indexOf("M APO")){g=new GB(f);EB(g);EB(g);i=PC(oB(EB(g),10)).a;for(e=1;e<=i;++e)c=PC(oB(EB(g),10)).a,f=PC(oB(EB(g),10)).a,this.C=c,$(this,0),NE(this,this.s,oc+f),this.C=0}}DF(this);pC(this)}} -function oC(a,b){var c,d,e,f,g;$D.call(this,a);0==b.indexOf(ha)&&(b=b.substr(1,b.length-1));UC(b,ha)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new GB(b);d=PC(oB(EB(f),10)).a;e=PC(oB(EB(f),10)).a;for(c=1;c<=d;++c)g=EB(f),ZE(this),NE(this,this.s,g),this.I[c]=(new OC(LC(EB(f)))).a,this.L[c]=-(new OC(LC(EB(f)))).a;for(c=1;c<=e;++c)if(dF(this),this.G[c]=PC(oB(EB(f),10)).a,this.H[c]=PC(oB(EB(f),10)).a,this.r[c]=PC(oB(EB(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= -1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else 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f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,r,-1,9,1);l=v(H,r,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(zG(b,!1),AG(b,NG(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function TG(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,CE);iC(d,0,0,b,c);a.nb?(X(d,(vB(),AB)),c=13*(a.Y+a.S),yG(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,JB(CE)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,dG),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)xG(a,d,b,1),xG(a,d,b,2);a.c=c;KG(a.Ob,a.Lb,0,0)}} -function DG(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);CG(a,b,c+m-i,f,d-4-i-1,e,h)} -function UG(a,b){var c,d,e,f,g,i,h;HE(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=VG(b);h=new RD(b,g,!0);d=j;for(c=1;5>=c;++c)d=WG(h,g);c=kF(yD(jo(d.substr(0,3)),10)).b;f=kF(yD(jo(d.substr(3,3)),10)).b;WG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=WG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new XG(a,e)}rG(a,1,c,1);rG(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new XG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",bE(a),!1;null!=a.i&&a.Z&&wE(a.Z,a.i,!0);null!=a.j&& -a.Z&&wE(a.Z,a.j,!1);g=YG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new ZG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];rG(a,1,g,0)}bE(a);return!0} -function $G(a,b){var c,d,e,f,g,i,h,l;HE(a);c=f=0;l=new RD(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=KD(l);a.tb=0;for(d=1;d<=g;++d)if(h=OD(l),jo(h),!D(h,jh))if(D(h,sb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new LE(a,h);if(0==a.Z.t)return NE(a,"ERROR - problems in reading/processing molecule !"),kD(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return NE(a,"ERROR - strange reaction - fixing !"),kD(),!1;if(3<i)return NE(a,"ERROR - strange reaction !"),kD(),!1;1<a.tb&&!e&&qE(a,Ff);e&&!a.Bb&&qE(a,fg);!e&&a.Bb&& -qE(a,Jf);e?(rG(a,1,f,1),rG(a,f+1,c-1,2),rG(a,c,a.tb,3)):rG(a,1,a.tb,0);bE(a);return!0}function es(a,b){a.jb=!0;a.J=b} -function is(a,b){var c,d;if(0==b)return!1;pG(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:DE(a);d=a.$;d.b=d.c;d.c.d=null;aH(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;bH(a,ZF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new qw("Cannot redo. Index is out of range."); -if(!d.b.d)throw new qw(dc);d.b=d.b.d;bH(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=gv(d,d.b)):d=null;null==d?(a.jb=!0,a.J=lc):(es(a,hc+(a.Db.b+1)+ca+a.Db.d),d=rF(d),xE(a,d,!1),null!=a.rb&&TD(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=gv(d,d.b)):d=null;null==d?(a.jb=!0,a.J=lc):(es(a,hc+(a.Db.b+1)+ca+a.Db.d),d=rF(d),xE(a,d,!1),null!=a.rb&&TD(a.rb,null));break;case 101:a.Gb&&TF(a.Gb);a.Gb=new cH(1,a);a.c=c;break;case 107:!a.zb?a.zb=new dH(a):a.zb.ac.d.hb?eH(a.zb.ac.d): -AE(a.zb);break;case 113:a.b&&TF(a.b);a.b=new cH(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,rE(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=fH(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(sG,k,-1,4,1);tG(a.Z,d);a.lb=!0;a.Z=new iG(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;ME(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,gH(a.Z,a.Z.D),a.Z.D=0,qG(a)):0<a.Z.E&&(a.lb=!0,hH(a.Z,a.Z.E), -a.Z.E=0,qG(a));iH(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new CC;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new uC(c),AC(i,g),g.d=c,PA(g.e,a);Nz(a,i);a.E=i}BC(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(TF(a.o),a.o=null);0==a.Z.D&&(a.o=new cH(2,a));a.d=18; -break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,qG(a)),18==a.d&&(d=ro((fs(),gs).ac.b.pb,bh),jH(a.Z,a.Z.D,d),qG(a)),iH(a.Z))}bE(a);return!0} -function Cr(a){var b,c,d;d=OE(a);c=j;if(a.Bb){var e,f,g;g=Mt([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)fH(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(kH(g[1][0],3)+kH(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+lH(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+lH(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new mH(a,a.fb,a.tb)),c=lH(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function nH(a,b,c,d){var e;e=c;var f=d,g,i;(g=oH(b),i=0!=(b.f&2),g||i)?(a.Bb?BC((!a.w&&(a.w=nE(a,!0)),a.w),a,e,f):BC((!a.v&&(a.v=nE(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=pH(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=oE+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",bE(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=is(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)gH(a.Z,a.Z.D),a.Z.D=0,qG(a);else{if(106==a.c)return!0;if(108==a.c)qH(a.Z,a.Z.D,0),qG(a);else if(157==a.c)qH(a.Z,a.Z.D,1),qG(a);else if(158==a.c)qH(a.Z,a.Z.D,-1),qG(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):qG(a); -else if(206<=a.c&&229>=a.c)a.O=2,rH(a.Z),qG(a);else if(230==a.c)a.O=3,qG(a);else if(233<=a.c&&262>a.c)sH(a.Z,!1),qG(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;jH(a.Z,a.Z.D,ro(a.zb.f.ac.b.pb,bh));qG(a)}else if(105==a.c)tH(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=ro((fs(),gs).ac.b.pb,bh),1>d.length&&(d=Sc),jH(a.Z,a.Z.D,d)),qG(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,rH(a.Z),qG(a);else if(0<a.Z.E)if(104==a.c)hH(a.Z, -a.Z.E),a.Z.E=0,qG(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])es(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;gH(d,c);d.b[c]=0}a.Z.E=0;qG(a)}else if(201==a.c)uH(a.Z,a.Z.E),qG(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),qG(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,qG(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,qG(a); -else if(206<=a.c&&229>=a.c)a.O=2,rH(a.Z),qG(a);else if(107==a.c){if(!a.zb.c)return!0;d=ro(a.zb.f.ac.b.pb,bh);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;qG(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new wG(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(vH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<= -a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,rH(a.Z)):300<a.c?(vH(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=ro((fs(),gs).ac.b.pb,bh),1>d.length&&(d=Sc),jH(a.Z,1,d))):230==a.c?vE(a,null):233<=a.c&&262>a.c?(vH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,sH(a.Z,!0)):kD();qG(a)}else e=!1;e&&(iH(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,bE(a))}return e} -function wH(a,b,c,d){var e,f;if(a.z||!a.hb||oH(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=xH(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.v)gH(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),hH(b,e),0<xH(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){es(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;$(b,L(K(Math.round(h))));b.j[b.v]=b.t;0<xH(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;es(b.n,e+j)}else i=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(i/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(pH(b)||oH(b))oG(a.Z,e),a.O= -5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=v(sG,k,-1,4,1);tG(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.c-b.n.Y&&0<h&&h<b.n.C.b-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;pG(a);a.lb=!0;bE(a);a.Mb=c;a.Nb=d;return!0} -function yH(a,b,c,d){var e,f,g;if(!a.z&&!oH(b)){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.tb;++b){e=a.fb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((bG(),gG)?350:170)+1,n=1;n<=e.u;++n)l=i-e.K[n],m=h-e.N[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;0<a.fb[b].D&&null!=a.qb&&TD(a.qb,F(nF,k,123,[new R(a.e),new R(a.Z.D)]));break a}else if(0<a.fb[b].D||0< -a.fb[b].E)a.fb[b].D=0,a.fb[b].E=0,g=!0}if(g){for(b=a.e+1;b<=a.tb;++b)a.fb[b].D=0,a.fb[b].E=0;a.D=!1;pG(a);a.lb=!0;bE(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} -function zH(a){if(a.z)return!0;a.jb=!1;a.P=lh;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=xH(b,b.t),6>b.z[c]&&(AH(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),gH(b,b.t));b.C=!1;qG(a)}else a:{var b=a.Z,e,f;c=xH(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):es(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],es(b.n,"Not possible connection !")):(b.I[b.u]= -c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=L(K(oF((b.J[b.F]+b.J[c])/2))),b.N[b.u]=L(K(oF((b.M[b.F]+b.M[c])/2))))}}vG(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,ZF(b),b.b.d=c),qG(a),a.r=!1)}else 5==a.O&&(vG(a.Z),qG(a));0<a.O&&(a.D=!1,pG(a),a.lb=!0,iH(a.Z),BH(a.Z),bE(a),a.O=0,a.f=!1);if(gG&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,pG(a),a.lb=!0,bE(a);return!0}function pG(a){a.kb=!1;a.mb=!1;a.lb=!1} -function qE(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Jf)?a.Bb=!1:-1<b.indexOf(fg)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)vH(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)vH(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)AH(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[QH(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[QH(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,r,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(oF((a.J[b]+a.J[e])/2))),a.N[c]=L(K(oF((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;AH(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(oF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(oF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(AH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(oF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(oF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(AH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(oF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(oF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(gH(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&SH(a,i);-1<l&&(a.D=l)} -function TH(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)vH(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function SH(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=xH(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function QH(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function UH(a,b,c){var d,e,f,g;e=lh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(yu(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)yu(c[d])&&!mu(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)su(c[d],e)&&(b[d]=g,c[d]=lh,++f);if(f==a.t)break}return g==a.t} -function uG(a){var b,c,d;b=v(sG,k,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{tG(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;vG(a)}} -function tG(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function qH(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=VH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&es(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?es(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?es(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?es(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:es(a.n,"Charge change not possible on the halogen !");break;case 18:es(a.n, -"Use X button to change charge on the X atom !")}} -function YG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,r,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,r,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&gH(a,c);uG(a);es(a.n,"Smaller part(s) removed !");return 1} -function xH(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function BH(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];iH(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),iH(a));4==a.s[d]&&(a.s[d]=1)}} -function PH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function ME(a){var b;WH(a);b=a.s.length;a.K=v(H,r,-1,b,1);a.N=v(H,r,-1,b,1);vG(a);iH(a)} -function vH(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,r,-1,c,1),yF(a.c,b,a.c.length),a.c=b,b=v(H,r,-1,c,1),yF(a.A,b,a.A.length),a.A=b,b=v(H,r,-1,c,1),yF(a.x,b,a.x.length),a.x=b,b=v(H,r,-1,c,1),yF(a.e,b,a.e.length),a.e=b,b=v(Xt,k,1,c,0),yF(a.d,b,a.d.length),a.d=b,b=v(Xt,k,1,c,0),yF(a.o,b,a.o.length),a.o=b,b=v(sG,k,-1,c,1),yF(a.J,b,a.J.length),a.J=b,b=v(sG,k,-1,c,1),yF(a.M,b,a.M.length),a.M=b,b=Mt([c,7]),yF(a.G,b,a.G.length),a.G=b,c=v(H,r,-1,c,1),yF(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function RG(a,b,c,d,e,f){var g;g=L(K(oF(a.J[b]-c/2)));f||(g-=d-c);a=L(K(oF(a.M[b]-~~(e/2))));return new wA(g-1-2,a-2,d+1+4,e+4)} -function AH(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,r,-1,b,1),yF(a.H,c,a.H.length),a.H=c,c=v(H,r,-1,b,1),yF(a.I,c,a.I.length),a.I=c,c=v(H,r,-1,b,1),yF(a.s,c,a.s.length),a.s=c,c=v(H,r,-1,b,1),yF(a.B,c,a.B.length),a.B=c,c=v(H,r,-1,b,1),yF(a.K,c,a.K.length),a.K=c,c=v(H,r,-1,b,1),yF(a.N,c,a.N.length),a.N=c,b=v(Xt,k,1,b,0),yF(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function lH(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(bG(),aa);i+="JME 2013-04-10 "+new MF+"\n \n";i+=kH(a.t,3)+kH(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=DH(0.055999999999999994*(a.J[e]-c),10,4)+DH(0.055999999999999994*(g-a.M[e]),10,4)+DH(0,10,4);h=QG(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+kH(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=kH(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:XH(a,e)&&(g=2),c=kH(a.H[e],3)+kH(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=kH(a.I[e],3)+kH(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=kH(a.I[e],3)+kH(a.H[e],3)),i+=c+kH(g,3)+kH(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+kH(e,4)+kH(a.A[e],4)+aa);return i+"M END\n"} -function EH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,B,J,P,Y,da,N,nc,Fc,ig,tb,Td,Ud,Vd,Va,Gc;o=v(H,r,-1,a.t+10,1);n=v(H,r,-1,a.t+10,1);l=v(H,r,-1,a.t+1,1);m=v(H,r,-1,7,1);tb=v(H,r,-1,a.t+1,1);w=v(YH,k,-1,a.t+1,2);G=v(YH,k,-1,a.u+1,2);nc=0;if(0==a.t)return j;YG(a,!0);ig=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){ig=!1;break}if(a.n.s&&ig){ZH(a);BH(a);$H(a,G);aI(a,w,G);var Eb,yd,hf,bc,De,zd,Ad,db,aJ,Yd,t,wa,dn,en,at,pf,Na,fn,gn,Jc,hn;Eb=v(H,r,-1,a.t+1,1);yd=v(H,r,-1,a.t+1,1);db=v(bI,k,-1,a.t+1,3);var bt=a.t,jn, -Bh,ct,ug,Oj,Je,qf;Oj=v(bI,k,-1,bt+2,3);Je=v(H,r,-1,100,1);qf=5;ug=0;Je[0]=3;Oj[1]=nh;Oj[2]=oh;ct=2;if(!(3>bt))for(;qf<Je[ug]*Je[ug];){Bh=0;for(jn=!0;jn&&Bh<=ug&&qf>=Je[Bh]*Je[Bh];)0==qf%Je[Bh]?jn=!1:++Bh;if(jn){Oj[++ct]=vu(qf);if(ct>=bt)break;ug<Je.length-1&&(++ug,Je[ug]=qf)}qf+=2}for(t=1;t<=a.t;++t){for(wa=gn=1;wa<=a.u;++wa)(a.H[wa]==t||a.I[wa]==t)&&(gn*=a.i[wa]);fn=a.c[t];18==fn&&(hn=a.o[t],zd=hn.charCodeAt(0)-65+1,Ad=0,1<hn.length&&(Ad=hn.charCodeAt(1)-97),0>zd&&(zd=0),0>Ad&&(Ad=0),fn=28*zd+Ad); -pf=0;-2>a.A[t]?pf=1:-2==a.A[t]?pf=2:-1==a.A[t]?pf=3:1==a.A[t]?pf=4:2==a.A[t]?pf=5:2<a.A[t]&&(pf=6);Jc=1;db[t]=vu(gn);Jc*=126;db[t]=qu(db[t],vu(a.x[t]*Jc));Jc*=7;db[t]=qu(db[t],vu(pf*Jc));Jc*=7;db[t]=qu(db[t],vu(fn*Jc));Jc*=783;db[t]=qu(db[t],vu(a.z[t]*Jc))}for(De=0;!UH(a,Eb,db);){at=!1;for(t=1;t<=a.t;++t)Eb[t]!=yd[t]&&(yd[t]=Eb[t],at=!0);if(at){for(t=1;t<=a.t;++t){db[t]=mh;for(wa=1;wa<=a.z[t];++wa)db[t]=zu(db[t],Oj[Eb[a.G[t][wa]]])}De=0}else if(0<De){for(t=1;t<=a.t;++t)db[t]=mh;t=1;a:for(;t<=a.t- -1;++t)for(wa=t+1;wa<=a.t;++wa)if(Eb[t]==Eb[wa]){db[t]=nh;break a}}else{for(t=1;t<=a.t;++t){db[t]=mh;for(wa=1;wa<=a.z[t];++wa)hf=a.G[t][wa],db[t]=zu(db[t],vu(a.c[hf]*a.i[QH(a,t,hf)]))}De=1}UH(a,Eb,db);for(t=1;t<=a.t;++t)db[t]=vu(yd[t]*a.t+Eb[t])}for(t=1;t<=a.t;++t)yd[t]=Eb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(yd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];yd[t]=yd[Na];yd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Eb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Eb[a.H[t]],a.I[t]=Eb[a.I[t]],a.H[t]>a.I[t]&&(Yd=a.H[t],a.H[t]=a.I[t],a.I[t]=Yd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){en=dn= -a.t;bc=0;for(wa=t;wa<=a.u;++wa)a.H[wa]<dn?(dn=a.H[wa],en=a.I[wa],bc=wa):a.H[wa]==dn&&a.I[wa]<en&&(en=a.I[wa],bc=wa);Yd=a.H[t];a.H[t]=a.H[bc];a.H[bc]=Yd;Yd=a.I[t];a.I[t]=a.I[bc];a.I[bc]=Yd;Yd=a.s[t];a.s[t]=a.s[bc];a.s[bc]=Yd;Yd=a.B[t];a.B[t]=a.B[bc];a.B[bc]=Yd;aJ=a.f[t];a.f[t]=a.f[bc];a.f[bc]=aJ}ME(a);iH(a);$H(a,G);aI(a,w,G)}else{$H(a,G);a.i=v(H,r,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,r,-1,a.t+1,1);Gc=1;a.b[1]=1;for(da=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=tb[c]){Fc=!0;for(J=1;J<=nc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Fc=!1;break}Fc&&(++nc,o[nc]=c,n[nc]=g)}}else m[++N]=g;if(0==N){if(Gc==a.t)break;c=l[da--]}else if(1==N)tb[m[1]]=c,c=m[1],a.b[c]=++Gc;else{l[++da]=c;e=0;for(q=1;q<=N;++q)if(h=QH(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=QH(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);tb[e]=c;c=e;a.b[e]=++Gc}}tb=v(H,r,-1,a.t+1,1);b=v(H,r,-1,a.t+1,1);P=v(YH,k,-1,a.t+1,2);Td=v(YH,k,-1,a.t+1,2);f=Gc=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(tb[c]=f);b[++Gc]=c;for(a.b[c]=0;;){N=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=nc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++N,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Td[c]=!0;c=l[da--]}else break}f=c;c=e;1<N&&(l[++da]=f,P[e]=!0)}Ud=v(H,r,-1,a.u+1,1);Vd=v(H,r,-1,a.t+1,1);if(a.n.Jb){var cJ=tb,mN=nc,dt,dJ,Ch,Ke,et,ft,Ma,Pj,gt;Ch=v(H,r,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)Ch[b[Ma]]=Ma;et=v(YH, -k,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)dt=b[Ma],dJ=cJ[dt],Ke=QH(a,dt,dJ),0!=Ke&&(cI(a,Ke,Ch,Ud,G),et[Ke]=!0);for(Ma=1;Ma<=a.u;++Ma)et[Ma]||cI(a,Ma,Ch,Ud,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){ft=gt=0;for(Pj=1;Pj<=a.z[Ma];++Pj){Ke=QH(a,Ma,a.G[Ma][Pj]);if(5==a.i[Ke])continue a;1==a.s[Ke]&&0!=dI(a,Ke,Ma)&&++gt;2==a.s[Ke]&&(ft=a.G[Ma][Pj])}if(0!=gt)if(0<ft){var ia=a,fJ=Ma,rf=Ch,Xc=Vd,pc=void 0,Qj=void 0,Kc=void 0,Le=void 0,Lc=void 0,kn=void 0,ln=void 0,mn=void 0,Zd=void 0,Yc=void 0,Zc=void 0, -ht=void 0,Rj=void 0,$d=void 0,Sj=void 0,Me=void 0,Tj=void 0,it=void 0,Uj=void 0,Ne=void 0,gJ=void 0,sf=void 0,hJ=void 0,jt=void 0,Vj=void 0,tf=void 0,Zc=1,Qj=fJ,pc=v(H,r,-1,ia.t+1,1);for(pc[1]=fJ;;){ht=!1;for(Yc=1;Yc<=ia.z[Qj];++Yc)if(Kc=ia.G[Qj][Yc],!(Kc==pc[1]||Kc==pc[Zc-1]))if(Le=QH(ia,Qj,Kc),2==ia.s[Le]&&5!=ia.i[Le]){Qj=pc[++Zc]=Kc;ht=!0;break}if(!ht)break}if(!(0==Zc%2||2>ia.z[pc[Zc]]||3<ia.z[pc[Zc]])){tf=pc[1];Lc=pc[~~((Zc+1)/2)];Zd=pc[Zc];sf=Ne=Me=$d=0;jt=it=!1;for(Yc=1;Yc<=ia.z[tf];++Yc)Kc= -ia.G[tf][Yc],Le=QH(ia,tf,Kc),1!=ia.s[Le]||5==ia.i[Le]||(0==$d?$d=Kc:Me=Kc);0<rf[Me]&&rf[$d]>rf[Me]&&(kn=$d,$d=Me,Me=kn);Rj=$d;0==$d&&(Rj=Me,it=!0);for(Yc=1;Yc<=ia.z[Zd];++Yc)Kc=ia.G[Zd][Yc],Le=QH(ia,Zd,Kc),1!=ia.s[Le]||5==ia.i[Le]||(0==Ne?Ne=Kc:sf=Kc);0<rf[sf]&&rf[Ne]>rf[sf]&&(kn=Ne,Ne=sf,sf=kn);Uj=Ne;0==Ne&&(Uj=sf,jt=!0);Sj=dI(ia,QH(ia,tf,$d),tf);Tj=dI(ia,QH(ia,tf,Me),tf);gJ=dI(ia,QH(ia,Zd,Ne),Zd);hJ=dI(ia,QH(ia,Zd,sf),Zd);1<(0>Sj+Tj?-(Sj+Tj):Sj+Tj)||0!=gJ||0!=hJ?es(ia.n,"Bad stereoinfo on allene !"): -(ln=ia.J[pc[Zc-1]]-ia.J[Zd],mn=ia.M[pc[Zc-1]]-ia.M[Zd],Vj=Math.sqrt(ln*ln+mn*mn),0.001>Vj&&(Vj=0.001),0<(ia.M[Uj]-ia.M[pc[Zc-1]])*(ln/Vj)-(ia.J[Uj]-ia.J[pc[Zc-1]])*(mn/Vj)?Xc[Lc]=1:Xc[Lc]=-1,it&&(Xc[Lc]*=-1),jt&&(Xc[Lc]*=-1),Rj==$d&&0>Sj&&(Xc[Lc]*=-1),Rj==Me&&0>Tj&&(Xc[Lc]*=-1),rf[Rj]>rf[Uj]&&(Xc[Lc]*=-1))}}else b:{var qc=a,rc=Ma,nN=cJ,oN=Ch,pN=o,qN=n,rN=mN,nn=Vd,on=void 0,$c=void 0,kt=void 0,Dh=void 0,za=void 0,Eh=void 0,Cd=void 0,Wj=void 0,ae=void 0,Ob=void 0,ea=void 0,Gb=void 0,Oe=void 0,pn=void 0, -ad=void 0,la=void 0,qn=void 0,Gb=v(H,r,-1,4,1),pn=v(H,r,-1,4,1),Fh=qc,be=rc,iJ=oN,lt=nN,jJ=pN,kJ=qN,sN=rN,Hb=Gb,Xj=void 0,bd=void 0,rn=void 0,sn=void 0,mt=void 0,Yj=void 0,Yj=-1;0<lt[be]&&(Hb[++Yj]=lt[be]);for(bd=1;bd<=sN;++bd)jJ[bd]==be&&(Hb[++Yj]=kJ[bd]),kJ[bd]==be&&(Hb[++Yj]=jJ[bd]);for(bd=Yj+1;bd<Fh.z[be];++bd){mt=Fh.t+1;rn=1;c:for(;rn<=Fh.z[be];++rn){Xj=Fh.G[be][rn];for(sn=0;sn<bd;++sn)if(Xj==Hb[sn])continue c;iJ[Xj]<mt&&(mt=iJ[Xj],Hb[bd]=Xj)}}0==lt[be]&&0<Fh.x[be]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= -Hb[0],Hb[0]=-1):0<Fh.x[be]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(za=Wj=Eh=Dh=qn=Cd=Ob=0;4>za;++za)0>=Gb[za]||(on=QH(qc,rc,Gb[za]),pn[za]=dI(qc,on,rc),0<pn[za]?(++Ob,qn=Gb[za],Eh=Gb[za]):0>pn[za]?(++Cd,Dh=Gb[za],Eh=Gb[za]):Wj=Gb[za]);ae=Ob+Cd;la=v(H,r,-1,4,1);ad=0;if(3==qc.z[rc]){if(1==Ob&&1==Cd||3==ae&&0<Ob&&0<Cd){es(qc.n,"Error in C3H stereospecification !");break b}Oe=Gb[0];1==ae?Oe=Eh:2==ae&&(Oe=Wj);ea=OH(qc,rc,Oe,Gb);la[0]=Eh;la[1]=-1;la[2]=ea[2];la[3]=ea[1];0<Ob?ad=1:ad=-1}else if(4==qc.z[rc])if(1== -ae)ea=OH(qc,rc,Eh,Gb),la[0]=ea[0],la[1]=ea[3],la[2]=ea[2],la[3]=ea[1],0<Ob?ad=1:ad=-1;else{Oe=Gb[0];1<Wj&&(Oe=Wj);1==Ob?Oe=qn:1==Cd&&(Oe=Dh);ea=OH(qc,rc,Oe,Gb);$c=v(H,r,-1,4,1);for(za=0;4>za;++za)on=QH(qc,rc,ea[za]),$c[za]=dI(qc,on,rc);if(4==ae){if(0==Ob||0==Cd){es(qc.n,"Error in C4 stereospecification !");break b}if(1==Ob||1==Cd)la[0]=ea[0],la[1]=ea[3],la[2]=ea[2],la[3]=ea[1],ad=$c[0];else{for(za=0;4>za;++za)-1==$c[za]&&($c[za]=0);ae=2}}else if(3==ae)if(3==Ob||3==Cd)la[0]=ea[0],la[1]=ea[3],la[2]= -ea[2],la[3]=ea[1],0<Ob?ad=-1:ad=1;else{1==Ob?Ob=kt=1:Cd=kt=-1;for(za=0;4>za;++za)$c[za]==kt&&($c[za]=0);ae=2}if(2==ae)if(1==Ob&&1==Cd)ea[1]==Dh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==Dh&&(ea[2]=ea[3]),la[0]=qn,la[1]=Dh,la[2]=ea[2],la[3]=ea[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){es(qc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(la[0]=ea[0],la[1]=ea[2],la[2]=ea[1],la[3]=ea[3]):(la[0]=ea[1],la[1]=ea[3],la[2]=ea[2],la[3]=ea[0]);1<Ob?ad=1:ad=-1}}var W=la,Zj=Gb,jb=void 0;Zj[0]==W[1]?(jb= -W[0],W[0]=W[1],W[1]=jb,jb=W[2],W[2]=W[3],W[3]=jb):Zj[0]==W[2]?(jb=W[2],W[2]=W[0],W[0]=jb,jb=W[1],W[1]=W[3],W[3]=jb):Zj[0]==W[3]&&(jb=W[3],W[3]=W[0],W[0]=jb,jb=W[1],W[1]=W[2],W[2]=jb);Zj[1]==W[2]?(jb=W[1],W[1]=W[2],W[2]=jb,jb=W[2],W[2]=W[3],W[3]=jb):Zj[1]==W[3]&&(jb=W[1],W[1]=W[3],W[3]=jb,jb=W[2],W[2]=W[3],W[3]=jb);la[2]==Gb[2]?nn[rc]=1:la[2]==Gb[3]?nn[rc]=-1:es(qc.n,"Error in stereoprocessing ! - t30");nn[rc]*=ad}}}Va=new xF;i=v(H,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -P[c]&&(Va.b.b+=ua);0<tb[q]&&eI(a,c,tb[c],Va,Ud);var Gh=w[c],Ib=void 0,$j=void 0,Hh=void 0,T=void 0,T=Sc,Ib=!1;0!=a.A[c]&&(Ib=!0);0!=Vd[c]&&(Ib=!0);Hh=-1;for($j=1;$j<=a.y;++$j)if(a.q[$j][0]==c){Hh=a.q[$j][1];break}-1<Hh&&(Ib=!0);a.n.Ib&&0<a.e[c]&&(Ib=!0,Hh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:Gh?T="c":T=Fb;break;case 4:Gh?(T=Gf,0<a.x[c]&&(Ib=!0)):T=ic;break;case 5:Gh?T="o":T=tc;break;case 7:Gh?(T="p",0<a.x[c]&&(Ib=!0)):T=vc;break;case 8:Gh?T=rg:T=Ic;break;case 13:Gh?T=vg:T=Nc;Ib=!0;break;case 6:T= -Oc;Ib=!0;break;case 9:T=Ub;break;case 10:T=Mb;break;case 11:T=Db;break;case 12:T=ac;break;case 1:T=Yb;Ib=!0;break;case 19:T=wc;Ib=!0;break;case 20:T=xc;Ib=!0;break;case 21:T=yc;Ib=!0;break;case 22:T=zc;Ib=!0;break;case 18:Ib=!0,T=a.o[c],(D(T,xa)||D(T,cd)||D(T,wb))&&(Ib=!1)}Ib&&(T=Tc+T,1==Vd[c]?T+=vb:-1==Vd[c]&&(T+="@@"),1==a.x[c]?T+=Yb:1<a.x[c]&&(T+=Yb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ya:T+=Ca,1<Mj(a.A[c])&&(T+=Mj(a.A[c]))),-1<Hh&&(T+=nb+Hh),T+=Vc);An(Va.b,T);for(B=1;B<=nc;++B)if(o[B]==c||n[B]==c)d= -n[B],d==c&&(d=o[B]),i[c]<i[d]&&eI(a,o[B],n[B],Va,Ud),9<B&&(Va.b.b+="%"),zn(Va,j+(new R(B)).b);Td[c]&&(Va.b.b+=va)}return Va.b.b} -function gH(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)DE(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function hH(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&gH(a,c);0==a.z[d]&&gH(a,d)} -function ZH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=QH(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&gH(a,c)}}}function WH(a){var b;b=a.c.length;a.G=Mt([b,7]);a.z=v(H,r,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function aI(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,r,-1,a.u+1,1);o=v(YH,k,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[QH(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:XH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(YH,k,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function vG(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(oF((a.J[b]+a.J[c])/2))),a.N[d]=L(K(oF((a.M[b]+a.M[c])/2)))}function $H(a,b){var c;for(c=1;c<=a.u;++c)SG(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function QG(a,b){var c;c=(bG(),tE)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function XH(a,b){return 2==a.s[b]?!0:!1}function SG(a,b,c){var d,e,f,g;g=1;a.b=v(H,r,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function tH(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Mt([b+5,2]),yF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function rE(a){var b;a.y=0;a.r=0;EH(a);for(b=1;b<=a.t;++b)a.D=b,tH(a);a.D=0} -function fH(a){var b,c;b=v(sG,k,-1,4,1);tG(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function oG(a,b){var c,d,e,f,g,i,h,l;c=v(sG,k,-1,4,1);tG(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;tG(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function CH(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function jH(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Tc)&&qF(c,Vc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Yb);g=Lj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=kw(c,d+1);try{a.n.y=yD(i,10)}catch(h){if(h=Si(h),y(h,120))a.n.y=0;else throw h;}a.D=b;tH(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Fb)?3:D(d,Bb)?2:D(d,ic)?4:D(d,tc)?5:D(d,vc)?7:D(d,Ic)?8:D(d,Ub)?9:D(d,Mb)?10:D(d,Db)?11:D(d,ac)?12:D(d,Yb)?1:D(d,Nc)?13:D(d,Oc)?6:D(d,wc)?19:D(d,xc)?20:D(d,yc)?21:D(d,zc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=pF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=pF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=pF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=pF(c,g++);for(;45==e;)--d,e=pF(c,g++)}a.A[b]=d}}} -function wE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new SD(b);try{for(;b.k=LD(b,b.b),b.k<b.j;)d=kF(yD(OD(b),10)).b,c=e=kF(yD(OD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Si(f),y(f,120))xn(f);else throw f;}}function eI(a,b,c,d,e){b=QH(a,b,c);5!=a.i[b]&&XH(a,b)?d.b.b+=rb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),An(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Uc)} -function uH(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,es(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:es(a.n,"Stereomarking allowed only on single and double bonds!")} -function cI(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=QH(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=QH(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=QH(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=QH(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))es(a.n,"Not unique E/Z geometry !");else{i=QH(a,b,e);f=QH(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=QH(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function VH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=QH(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(XH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function dI(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function iH(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=VH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function wG(a){NH(this);this.n=a;this.y=this.u=this.t=0} -function 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QD(f);OD(g);OD(g);i=kF(yD(OD(g),10)).b; -for(e=1;e<=i;++e)c=kF(yD(OD(g),10)).b,this.A[c]=kF(yD(OD(g),10)).b}if(0==f.indexOf("M APO")){g=new QD(f);OD(g);OD(g);i=kF(yD(OD(g),10)).b;for(e=1;e<=i;++e)c=kF(yD(OD(g),10)).b,f=kF(yD(OD(g),10)).b,this.D=c,$(this,0),jH(this,this.t,wc+f),this.D=0}}ZH(this);ME(this)}} -function LE(a,b){var c,d,e,f,g;wG.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));qF(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new QD(b);d=kF(yD(OD(f),10)).b;e=kF(yD(OD(f),10)).b;for(c=1;c<=d;++c)g=OD(f),vH(this),jH(this,this.t,g),this.J[c]=(new jF(gF(OD(f)))).b,this.M[c]=-(new jF(gF(OD(f)))).b;for(c=1;c<=e;++c)if(AH(this),this.H[c]=kF(yD(OD(f),10)).b,this.I[c]=kF(yD(OD(f),10)).b,this.s[c]=kF(yD(OD(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,r,-1,9,1);l=v(H,r,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(AG(b,!1),BG(b,OG(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function UG(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,DE);jC(d,0,0,b,c);a.nb?(X(d,(wB(),BB)),c=13*(a.Y+a.S),zG(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,KB(DE)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,eG),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)yG(a,d,b,1),yG(a,d,b,2);a.c=c;LG(a.Ob,a.Lb,0,0)}} -function EG(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);DG(a,b,c+m-i,f,d-4-i-1,e,h)} -function VG(a,b){var c,d,e,f,g,i,h;IE(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=WG(b);h=new SD(b,g,!0);d=j;for(c=1;5>=c;++c)d=XG(h,g);c=lF(zD(ko(d.substr(0,3)),10)).b;f=lF(zD(ko(d.substr(3,3)),10)).b;XG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=XG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new YG(a,e)}sG(a,1,c,1);sG(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new YG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",cE(a),!1;null!=a.i&&a.Z&&xE(a.Z,a.i,!0);null!=a.j&& -a.Z&&xE(a.Z,a.j,!1);g=ZG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new $G(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];sG(a,1,g,0)}cE(a);return!0} -function aH(a,b){var c,d,e,f,g,i,h,l;IE(a);c=f=0;l=new SD(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=LD(l);a.tb=0;for(d=1;d<=g;++d)if(h=PD(l),ko(h),!D(h,kh))if(D(h,sb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new ME(a,h);if(0==a.Z.t)return OE(a,"ERROR - problems in reading/processing molecule !"),lD(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return OE(a,"ERROR - strange reaction - fixing !"),lD(),!1;if(3<i)return OE(a,"ERROR - strange reaction !"),lD(),!1;1<a.tb&&!e&&rE(a,Gf);e&&!a.Bb&&rE(a,gg);!e&&a.Bb&& -rE(a,Kf);e?(sG(a,1,f,1),sG(a,f+1,c-1,2),sG(a,c,a.tb,3)):sG(a,1,a.tb,0);cE(a);return!0}function fs(a,b){a.jb=!0;a.J=b} -function js(a,b){var c,d;if(0==b)return!1;qG(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:EE(a);d=a.$;d.b=d.c;d.c.d=null;bH(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;cH(a,$F(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more 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-break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,rG(a)),18==a.d&&(d=so((gs(),hs).ac.b.pb,ch),kH(a.Z,a.Z.D,d),rG(a)),jH(a.Z))}cE(a);return!0} -function Dr(a){var b,c,d;d=PE(a);c=j;if(a.Bb){var e,f,g;g=Nt([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)gH(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(lH(g[1][0],3)+lH(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+mH(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+mH(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new nH(a,a.fb,a.tb)),c=mH(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function oH(a,b,c,d){var e;e=c;var f=d,g,i;(g=pH(b),i=0!=(b.f&2),g||i)?(a.Bb?CC((!a.w&&(a.w=oE(a,!0)),a.w),a,e,f):CC((!a.v&&(a.v=oE(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=qH(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=pE+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",cE(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=js(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)hH(a.Z,a.Z.D),a.Z.D=0,rG(a);else{if(106==a.c)return!0;if(108==a.c)rH(a.Z,a.Z.D,0),rG(a);else if(157==a.c)rH(a.Z,a.Z.D,1),rG(a);else if(158==a.c)rH(a.Z,a.Z.D,-1),rG(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):rG(a); -else if(206<=a.c&&229>=a.c)a.O=2,sH(a.Z),rG(a);else if(230==a.c)a.O=3,rG(a);else if(233<=a.c&&262>a.c)tH(a.Z,!1),rG(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;kH(a.Z,a.Z.D,so(a.zb.f.ac.b.pb,ch));rG(a)}else if(105==a.c)uH(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=so((gs(),hs).ac.b.pb,ch),1>d.length&&(d=Sc),kH(a.Z,a.Z.D,d)),rG(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,sH(a.Z),rG(a);else if(0<a.Z.E)if(104==a.c)iH(a.Z, -a.Z.E),a.Z.E=0,rG(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])fs(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;hH(d,c);d.b[c]=0}a.Z.E=0;rG(a)}else if(201==a.c)vH(a.Z,a.Z.E),rG(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),rG(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,rG(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,rG(a); 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)wH(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)wH(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)BH(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[RH(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[RH(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,r,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(pF((a.J[b]+a.J[e])/2))),a.N[c]=L(K(pF((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;BH(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(pF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(pF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(BH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(pF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(pF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(BH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(pF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(pF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(hH(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&TH(a,i);-1<l&&(a.D=l)} -function UH(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)wH(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function TH(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=yH(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function RH(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function VH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(zu(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)zu(c[d])&&!nu(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)tu(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.t)break}return g==a.t} -function vG(a){var b,c,d;b=v(tG,k,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{uG(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;wG(a)}} -function uG(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function rH(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=WH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&fs(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?fs(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?fs(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?fs(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:fs(a.n,"Charge change not possible on the halogen !");break;case 18:fs(a.n, -"Use X button to change charge on the X atom !")}} -function ZG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,r,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,r,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&hH(a,c);vG(a);fs(a.n,"Smaller part(s) removed !");return 1} -function yH(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function CH(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];jH(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),jH(a));4==a.s[d]&&(a.s[d]=1)}} -function QH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function NE(a){var b;XH(a);b=a.s.length;a.K=v(H,r,-1,b,1);a.N=v(H,r,-1,b,1);wG(a);jH(a)} -function wH(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,r,-1,c,1),zF(a.c,b,a.c.length),a.c=b,b=v(H,r,-1,c,1),zF(a.A,b,a.A.length),a.A=b,b=v(H,r,-1,c,1),zF(a.x,b,a.x.length),a.x=b,b=v(H,r,-1,c,1),zF(a.e,b,a.e.length),a.e=b,b=v(Yt,k,1,c,0),zF(a.d,b,a.d.length),a.d=b,b=v(Yt,k,1,c,0),zF(a.o,b,a.o.length),a.o=b,b=v(tG,k,-1,c,1),zF(a.J,b,a.J.length),a.J=b,b=v(tG,k,-1,c,1),zF(a.M,b,a.M.length),a.M=b,b=Nt([c,7]),zF(a.G,b,a.G.length),a.G=b,c=v(H,r,-1,c,1),zF(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function SG(a,b,c,d,e,f){var g;g=L(K(pF(a.J[b]-c/2)));f||(g-=d-c);a=L(K(pF(a.M[b]-~~(e/2))));return new xA(g-1-2,a-2,d+1+4,e+4)} -function BH(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,r,-1,b,1),zF(a.H,c,a.H.length),a.H=c,c=v(H,r,-1,b,1),zF(a.I,c,a.I.length),a.I=c,c=v(H,r,-1,b,1),zF(a.s,c,a.s.length),a.s=c,c=v(H,r,-1,b,1),zF(a.B,c,a.B.length),a.B=c,c=v(H,r,-1,b,1),zF(a.K,c,a.K.length),a.K=c,c=v(H,r,-1,b,1),zF(a.N,c,a.N.length),a.N=c,b=v(Yt,k,1,b,0),zF(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function mH(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(cG(),aa);i+="JME 2013-04-10 "+new NF+"\n \n";i+=lH(a.t,3)+lH(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=EH(0.055999999999999994*(a.J[e]-c),10,4)+EH(0.055999999999999994*(g-a.M[e]),10,4)+EH(0,10,4);h=RG(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+lH(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=lH(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:YH(a,e)&&(g=2),c=lH(a.H[e],3)+lH(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=lH(a.I[e],3)+lH(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=lH(a.I[e],3)+lH(a.H[e],3)),i+=c+lH(g,3)+lH(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+lH(e,4)+lH(a.A[e],4)+aa);return i+"M END\n"} -function FH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,B,J,P,Y,da,N,oc,Gc,jg,ub,Ud,Vd,Wd,Va,Hc;o=v(H,r,-1,a.t+10,1);n=v(H,r,-1,a.t+10,1);l=v(H,r,-1,a.t+1,1);m=v(H,r,-1,7,1);ub=v(H,r,-1,a.t+1,1);w=v(ZH,k,-1,a.t+1,2);G=v(ZH,k,-1,a.u+1,2);oc=0;if(0==a.t)return j;ZG(a,!0);jg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){jg=!1;break}if(a.n.s&&jg){$H(a);CH(a);aI(a,G);bI(a,w,G);var Gb,zd,jf,bc,Ee,Ad,Bd,db,cJ,Zd,t,wa,en,fn,ct,qf,Na,gn,hn,Kc,jn;Gb=v(H,r,-1,a.t+1,1);zd=v(H,r,-1,a.t+1,1);db=v(cI,k,-1,a.t+1,3);var dt=a.t,kn, -Ch,et,vg,Pj,Ke,rf;Pj=v(cI,k,-1,dt+2,3);Ke=v(H,r,-1,100,1);rf=5;vg=0;Ke[0]=3;Pj[1]=oh;Pj[2]=ph;et=2;if(!(3>dt))for(;rf<Ke[vg]*Ke[vg];){Ch=0;for(kn=!0;kn&&Ch<=vg&&rf>=Ke[Ch]*Ke[Ch];)0==rf%Ke[Ch]?kn=!1:++Ch;if(kn){Pj[++et]=wu(rf);if(et>=dt)break;vg<Ke.length-1&&(++vg,Ke[vg]=rf)}rf+=2}for(t=1;t<=a.t;++t){for(wa=hn=1;wa<=a.u;++wa)(a.H[wa]==t||a.I[wa]==t)&&(hn*=a.i[wa]);gn=a.c[t];18==gn&&(jn=a.o[t],Ad=jn.charCodeAt(0)-65+1,Bd=0,1<jn.length&&(Bd=jn.charCodeAt(1)-97),0>Ad&&(Ad=0),0>Bd&&(Bd=0),gn=28*Ad+Bd); -qf=0;-2>a.A[t]?qf=1:-2==a.A[t]?qf=2:-1==a.A[t]?qf=3:1==a.A[t]?qf=4:2==a.A[t]?qf=5:2<a.A[t]&&(qf=6);Kc=1;db[t]=wu(hn);Kc*=126;db[t]=ru(db[t],wu(a.x[t]*Kc));Kc*=7;db[t]=ru(db[t],wu(qf*Kc));Kc*=7;db[t]=ru(db[t],wu(gn*Kc));Kc*=783;db[t]=ru(db[t],wu(a.z[t]*Kc))}for(Ee=0;!VH(a,Gb,db);){ct=!1;for(t=1;t<=a.t;++t)Gb[t]!=zd[t]&&(zd[t]=Gb[t],ct=!0);if(ct){for(t=1;t<=a.t;++t){db[t]=nh;for(wa=1;wa<=a.z[t];++wa)db[t]=Au(db[t],Pj[Gb[a.G[t][wa]]])}Ee=0}else if(0<Ee){for(t=1;t<=a.t;++t)db[t]=nh;t=1;a:for(;t<=a.t- -1;++t)for(wa=t+1;wa<=a.t;++wa)if(Gb[t]==Gb[wa]){db[t]=oh;break a}}else{for(t=1;t<=a.t;++t){db[t]=nh;for(wa=1;wa<=a.z[t];++wa)jf=a.G[t][wa],db[t]=Au(db[t],wu(a.c[jf]*a.i[RH(a,t,jf)]))}Ee=1}VH(a,Gb,db);for(t=1;t<=a.t;++t)db[t]=wu(zd[t]*a.t+Gb[t])}for(t=1;t<=a.t;++t)zd[t]=Gb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(zd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];zd[t]=zd[Na];zd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Gb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Gb[a.H[t]],a.I[t]=Gb[a.I[t]],a.H[t]>a.I[t]&&(Zd=a.H[t],a.H[t]=a.I[t],a.I[t]=Zd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){fn=en= -a.t;bc=0;for(wa=t;wa<=a.u;++wa)a.H[wa]<en?(en=a.H[wa],fn=a.I[wa],bc=wa):a.H[wa]==en&&a.I[wa]<fn&&(fn=a.I[wa],bc=wa);Zd=a.H[t];a.H[t]=a.H[bc];a.H[bc]=Zd;Zd=a.I[t];a.I[t]=a.I[bc];a.I[bc]=Zd;Zd=a.s[t];a.s[t]=a.s[bc];a.s[bc]=Zd;Zd=a.B[t];a.B[t]=a.B[bc];a.B[bc]=Zd;cJ=a.f[t];a.f[t]=a.f[bc];a.f[bc]=cJ}NE(a);jH(a);aI(a,G);bI(a,w,G)}else{aI(a,G);a.i=v(H,r,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,r,-1,a.t+1,1);Hc=1;a.b[1]=1;for(da=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=ub[c]){Gc=!0;for(J=1;J<=oc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Gc=!1;break}Gc&&(++oc,o[oc]=c,n[oc]=g)}}else m[++N]=g;if(0==N){if(Hc==a.t)break;c=l[da--]}else if(1==N)ub[m[1]]=c,c=m[1],a.b[c]=++Hc;else{l[++da]=c;e=0;for(q=1;q<=N;++q)if(h=RH(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=RH(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);ub[e]=c;c=e;a.b[e]=++Hc}}ub=v(H,r,-1,a.t+1,1);b=v(H,r,-1,a.t+1,1);P=v(ZH,k,-1,a.t+1,2);Ud=v(ZH,k,-1,a.t+1,2);f=Hc=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(ub[c]=f);b[++Hc]=c;for(a.b[c]=0;;){N=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=oc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++N,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Ud[c]=!0;c=l[da--]}else break}f=c;c=e;1<N&&(l[++da]=f,P[e]=!0)}Vd=v(H,r,-1,a.u+1,1);Wd=v(H,r,-1,a.t+1,1);if(a.n.Jb){var eJ=ub,oN=oc,ft,fJ,Dh,Le,gt,ht,Ma,Qj,it;Dh=v(H,r,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)Dh[b[Ma]]=Ma;gt=v(ZH, -k,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)ft=b[Ma],fJ=eJ[ft],Le=RH(a,ft,fJ),0!=Le&&(dI(a,Le,Dh,Vd,G),gt[Le]=!0);for(Ma=1;Ma<=a.u;++Ma)gt[Ma]||dI(a,Ma,Dh,Vd,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){ht=it=0;for(Qj=1;Qj<=a.z[Ma];++Qj){Le=RH(a,Ma,a.G[Ma][Qj]);if(5==a.i[Le])continue a;1==a.s[Le]&&0!=eI(a,Le,Ma)&&++it;2==a.s[Le]&&(ht=a.G[Ma][Qj])}if(0!=it)if(0<ht){var ia=a,hJ=Ma,sf=Dh,Yc=Wd,qc=void 0,Rj=void 0,Lc=void 0,Me=void 0,Mc=void 0,ln=void 0,mn=void 0,nn=void 0,$d=void 0,Zc=void 0,$c=void 0, -jt=void 0,Sj=void 0,ae=void 0,Tj=void 0,Ne=void 0,Uj=void 0,kt=void 0,Vj=void 0,Oe=void 0,iJ=void 0,tf=void 0,jJ=void 0,lt=void 0,Wj=void 0,uf=void 0,$c=1,Rj=hJ,qc=v(H,r,-1,ia.t+1,1);for(qc[1]=hJ;;){jt=!1;for(Zc=1;Zc<=ia.z[Rj];++Zc)if(Lc=ia.G[Rj][Zc],!(Lc==qc[1]||Lc==qc[$c-1]))if(Me=RH(ia,Rj,Lc),2==ia.s[Me]&&5!=ia.i[Me]){Rj=qc[++$c]=Lc;jt=!0;break}if(!jt)break}if(!(0==$c%2||2>ia.z[qc[$c]]||3<ia.z[qc[$c]])){uf=qc[1];Mc=qc[~~(($c+1)/2)];$d=qc[$c];tf=Oe=Ne=ae=0;lt=kt=!1;for(Zc=1;Zc<=ia.z[uf];++Zc)Lc= -ia.G[uf][Zc],Me=RH(ia,uf,Lc),1!=ia.s[Me]||5==ia.i[Me]||(0==ae?ae=Lc:Ne=Lc);0<sf[Ne]&&sf[ae]>sf[Ne]&&(ln=ae,ae=Ne,Ne=ln);Sj=ae;0==ae&&(Sj=Ne,kt=!0);for(Zc=1;Zc<=ia.z[$d];++Zc)Lc=ia.G[$d][Zc],Me=RH(ia,$d,Lc),1!=ia.s[Me]||5==ia.i[Me]||(0==Oe?Oe=Lc:tf=Lc);0<sf[tf]&&sf[Oe]>sf[tf]&&(ln=Oe,Oe=tf,tf=ln);Vj=Oe;0==Oe&&(Vj=tf,lt=!0);Tj=eI(ia,RH(ia,uf,ae),uf);Uj=eI(ia,RH(ia,uf,Ne),uf);iJ=eI(ia,RH(ia,$d,Oe),$d);jJ=eI(ia,RH(ia,$d,tf),$d);1<(0>Tj+Uj?-(Tj+Uj):Tj+Uj)||0!=iJ||0!=jJ?fs(ia.n,"Bad stereoinfo on allene !"): -(mn=ia.J[qc[$c-1]]-ia.J[$d],nn=ia.M[qc[$c-1]]-ia.M[$d],Wj=Math.sqrt(mn*mn+nn*nn),0.001>Wj&&(Wj=0.001),0<(ia.M[Vj]-ia.M[qc[$c-1]])*(mn/Wj)-(ia.J[Vj]-ia.J[qc[$c-1]])*(nn/Wj)?Yc[Mc]=1:Yc[Mc]=-1,kt&&(Yc[Mc]*=-1),lt&&(Yc[Mc]*=-1),Sj==ae&&0>Tj&&(Yc[Mc]*=-1),Sj==Ne&&0>Uj&&(Yc[Mc]*=-1),sf[Sj]>sf[Vj]&&(Yc[Mc]*=-1))}}else b:{var rc=a,sc=Ma,pN=eJ,qN=Dh,rN=o,sN=n,tN=oN,on=Wd,pn=void 0,ad=void 0,mt=void 0,Eh=void 0,za=void 0,Fh=void 0,Dd=void 0,Xj=void 0,be=void 0,Pb=void 0,ea=void 0,Ib=void 0,Pe=void 0,qn=void 0, -bd=void 0,la=void 0,rn=void 0,Ib=v(H,r,-1,4,1),qn=v(H,r,-1,4,1),Gh=rc,ce=sc,kJ=qN,nt=pN,lJ=rN,mJ=sN,uN=tN,Jb=Ib,Yj=void 0,cd=void 0,sn=void 0,tn=void 0,ot=void 0,Zj=void 0,Zj=-1;0<nt[ce]&&(Jb[++Zj]=nt[ce]);for(cd=1;cd<=uN;++cd)lJ[cd]==ce&&(Jb[++Zj]=mJ[cd]),mJ[cd]==ce&&(Jb[++Zj]=lJ[cd]);for(cd=Zj+1;cd<Gh.z[ce];++cd){ot=Gh.t+1;sn=1;c:for(;sn<=Gh.z[ce];++sn){Yj=Gh.G[ce][sn];for(tn=0;tn<cd;++tn)if(Yj==Jb[tn])continue c;kJ[Yj]<ot&&(ot=kJ[Yj],Jb[cd]=Yj)}}0==nt[ce]&&0<Gh.x[ce]?(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]= -Jb[0],Jb[0]=-1):0<Gh.x[ce]&&(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]=-1);for(za=Xj=Fh=Eh=rn=Dd=Pb=0;4>za;++za)0>=Ib[za]||(pn=RH(rc,sc,Ib[za]),qn[za]=eI(rc,pn,sc),0<qn[za]?(++Pb,rn=Ib[za],Fh=Ib[za]):0>qn[za]?(++Dd,Eh=Ib[za],Fh=Ib[za]):Xj=Ib[za]);be=Pb+Dd;la=v(H,r,-1,4,1);bd=0;if(3==rc.z[sc]){if(1==Pb&&1==Dd||3==be&&0<Pb&&0<Dd){fs(rc.n,"Error in C3H stereospecification !");break b}Pe=Ib[0];1==be?Pe=Fh:2==be&&(Pe=Xj);ea=PH(rc,sc,Pe,Ib);la[0]=Fh;la[1]=-1;la[2]=ea[2];la[3]=ea[1];0<Pb?bd=1:bd=-1}else if(4==rc.z[sc])if(1== -be)ea=PH(rc,sc,Fh,Ib),la[0]=ea[0],la[1]=ea[3],la[2]=ea[2],la[3]=ea[1],0<Pb?bd=1:bd=-1;else{Pe=Ib[0];1<Xj&&(Pe=Xj);1==Pb?Pe=rn:1==Dd&&(Pe=Eh);ea=PH(rc,sc,Pe,Ib);ad=v(H,r,-1,4,1);for(za=0;4>za;++za)pn=RH(rc,sc,ea[za]),ad[za]=eI(rc,pn,sc);if(4==be){if(0==Pb||0==Dd){fs(rc.n,"Error in C4 stereospecification !");break b}if(1==Pb||1==Dd)la[0]=ea[0],la[1]=ea[3],la[2]=ea[2],la[3]=ea[1],bd=ad[0];else{for(za=0;4>za;++za)-1==ad[za]&&(ad[za]=0);be=2}}else if(3==be)if(3==Pb||3==Dd)la[0]=ea[0],la[1]=ea[3],la[2]= -ea[2],la[3]=ea[1],0<Pb?bd=-1:bd=1;else{1==Pb?Pb=mt=1:Dd=mt=-1;for(za=0;4>za;++za)ad[za]==mt&&(ad[za]=0);be=2}if(2==be)if(1==Pb&&1==Dd)ea[1]==Eh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==Eh&&(ea[2]=ea[3]),la[0]=rn,la[1]=Eh,la[2]=ea[2],la[3]=ea[1],bd=1;else{if(ad[0]==ad[1]||ad[1]==ad[2]){fs(rc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=ad[0]?(la[0]=ea[0],la[1]=ea[2],la[2]=ea[1],la[3]=ea[3]):(la[0]=ea[1],la[1]=ea[3],la[2]=ea[2],la[3]=ea[0]);1<Pb?bd=1:bd=-1}}var W=la,$j=Ib,jb=void 0;$j[0]==W[1]?(jb= -W[0],W[0]=W[1],W[1]=jb,jb=W[2],W[2]=W[3],W[3]=jb):$j[0]==W[2]?(jb=W[2],W[2]=W[0],W[0]=jb,jb=W[1],W[1]=W[3],W[3]=jb):$j[0]==W[3]&&(jb=W[3],W[3]=W[0],W[0]=jb,jb=W[1],W[1]=W[2],W[2]=jb);$j[1]==W[2]?(jb=W[1],W[1]=W[2],W[2]=jb,jb=W[2],W[2]=W[3],W[3]=jb):$j[1]==W[3]&&(jb=W[1],W[1]=W[3],W[3]=jb,jb=W[2],W[2]=W[3],W[3]=jb);la[2]==Ib[2]?on[sc]=1:la[2]==Ib[3]?on[sc]=-1:fs(rc.n,"Error in stereoprocessing ! - t30");on[sc]*=bd}}}Va=new yF;i=v(H,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -P[c]&&(Va.b.b+=ua);0<ub[q]&&fI(a,c,ub[c],Va,Vd);var Hh=w[c],Kb=void 0,ak=void 0,Ih=void 0,T=void 0,T=Sc,Kb=!1;0!=a.A[c]&&(Kb=!0);0!=Wd[c]&&(Kb=!0);Ih=-1;for(ak=1;ak<=a.y;++ak)if(a.q[ak][0]==c){Ih=a.q[ak][1];break}-1<Ih&&(Kb=!0);a.n.Ib&&0<a.e[c]&&(Kb=!0,Ih=1);switch(a.c[c]){case 2:T=Bb;break;case 3:Hh?T="c":T=Eb;break;case 4:Hh?(T=Hf,0<a.x[c]&&(Kb=!0)):T=ic;break;case 5:Hh?T="o":T=tc;break;case 7:Hh?(T="p",0<a.x[c]&&(Kb=!0)):T=vc;break;case 8:Hh?T=sg:T=Ic;break;case 13:Hh?T=wg:T=Nc;Kb=!0;break;case 6:T= -Oc;Kb=!0;break;case 9:T=Ub;break;case 10:T=Mb;break;case 11:T=Db;break;case 12:T=ac;break;case 1:T=Yb;Kb=!0;break;case 19:T=wc;Kb=!0;break;case 20:T=xc;Kb=!0;break;case 21:T=yc;Kb=!0;break;case 22:T=zc;Kb=!0;break;case 18:Kb=!0,T=a.o[c],(D(T,xa)||D(T,Xc)||D(T,wb))&&(Kb=!1)}Kb&&(T=Tc+T,1==Wd[c]?T+=vb:-1==Wd[c]&&(T+="@@"),1==a.x[c]?T+=Yb:1<a.x[c]&&(T+=Yb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ya:T+=Ca,1<Nj(a.A[c])&&(T+=Nj(a.A[c]))),-1<Ih&&(T+=nb+Ih),T+=Vc);Bn(Va.b,T);for(B=1;B<=oc;++B)if(o[B]==c||n[B]==c)d= -n[B],d==c&&(d=o[B]),i[c]<i[d]&&fI(a,o[B],n[B],Va,Vd),9<B&&(Va.b.b+="%"),An(Va,j+(new R(B)).b);Ud[c]&&(Va.b.b+=va)}return Va.b.b} -function hH(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)EE(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function iH(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&hH(a,c);0==a.z[d]&&hH(a,d)} -function $H(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=RH(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&hH(a,c)}}}function XH(a){var b;b=a.c.length;a.G=Nt([b,7]);a.z=v(H,r,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function bI(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,r,-1,a.u+1,1);o=v(ZH,k,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[RH(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:YH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(ZH,k,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function wG(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(pF((a.J[b]+a.J[c])/2))),a.N[d]=L(K(pF((a.M[b]+a.M[c])/2)))}function aI(a,b){var c;for(c=1;c<=a.u;++c)TG(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function RG(a,b){var c;c=(cG(),uE)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function YH(a,b){return 2==a.s[b]?!0:!1}function TG(a,b,c){var d,e,f,g;g=1;a.b=v(H,r,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function uH(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Nt([b+5,2]),zF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function sE(a){var b;a.y=0;a.r=0;FH(a);for(b=1;b<=a.t;++b)a.D=b,uH(a);a.D=0} -function gH(a){var b,c;b=v(tG,k,-1,4,1);uG(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function pG(a,b){var c,d,e,f,g,i,h,l;c=v(tG,k,-1,4,1);uG(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;uG(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function DH(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function kH(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Tc)&&rF(c,Vc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Yb);g=Mj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=lw(c,d+1);try{a.n.y=zD(i,10)}catch(h){if(h=Ti(h),y(h,120))a.n.y=0;else throw h;}a.D=b;uH(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Eb)?3:D(d,Bb)?2:D(d,ic)?4:D(d,tc)?5:D(d,vc)?7:D(d,Ic)?8:D(d,Ub)?9:D(d,Mb)?10:D(d,Db)?11:D(d,ac)?12:D(d,Yb)?1:D(d,Nc)?13:D(d,Oc)?6:D(d,wc)?19:D(d,xc)?20:D(d,yc)?21:D(d,zc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=qF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=qF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=qF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=qF(c,g++);for(;45==e;)--d,e=qF(c,g++)}a.A[b]=d}}} -function xE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new TD(b);try{for(;b.k=MD(b,b.b),b.k<b.j;)d=lF(zD(PD(b),10)).b,c=e=lF(zD(PD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ti(f),y(f,120))yn(f);else throw f;}}function fI(a,b,c,d,e){b=RH(a,b,c);5!=a.i[b]&&YH(a,b)?d.b.b+=rb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=tb,a=a.f[b],null!=a&&(e=a),Bn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Uc)} -function vH(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,fs(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:fs(a.n,"Stereomarking allowed only on single and double bonds!")} -function dI(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=RH(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=RH(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=RH(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=RH(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))fs(a.n,"Not unique E/Z geometry !");else{i=RH(a,b,e);f=RH(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=RH(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function WH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=RH(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(YH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function eI(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function jH(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=WH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function xG(a){OH(this);this.n=a;this.y=this.u=this.t=0} -function 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RD(f);PD(g);PD(g);i=lF(zD(PD(g),10)).b; -for(e=1;e<=i;++e)c=lF(zD(PD(g),10)).b,this.A[c]=lF(zD(PD(g),10)).b}if(0==f.indexOf("M APO")){g=new RD(f);PD(g);PD(g);i=lF(zD(PD(g),10)).b;for(e=1;e<=i;++e)c=lF(zD(PD(g),10)).b,f=lF(zD(PD(g),10)).b,this.D=c,$(this,0),kH(this,this.t,wc+f),this.D=0}}$H(this);NE(this)}} -function ME(a,b){var c,d,e,f,g;xG.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));rF(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new RD(b);d=lF(zD(PD(f),10)).b;e=lF(zD(PD(f),10)).b;for(c=1;c<=d;++c)g=PD(f),wH(this),kH(this,this.t,g),this.J[c]=(new kF(hF(PD(f)))).b,this.M[c]=-(new kF(hF(PD(f)))).b;for(c=1;c<=e;++c)if(BH(this),this.H[c]=lF(zD(PD(f),10)).b,this.I[c]=lF(zD(PD(f),10)).b,this.s[c]=lF(zD(PD(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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113:X(b,Wz);c=a.Y-8;e=g+~~((a.Y-c)/2);d=f+~~((a.Y-c)/2);xA(b,e,d,c,c);X(b,Qz);GE(a, -b,g,f,Lz,"i");break;case 201:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)+2);Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)-2);Y(b,g+a.Y-c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)-2);break;case 202:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));break;case 203:Y(b,g+c,f+~~(a.Y/2)-2,g+a.Y-c,f+~~(a.Y/2)-2);Y(b,g+c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)+2);break;case 204:Y(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));Y(b,g+c,f+~~(a.Y/2)-3,g+a.Y-c,f+~~(a.Y/2)-3);Y(b,g+c,f+~~(a.Y/2)+3,g+a.Y-c,f+~~(a.Y/2)+3);break;case 205:Y(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Y(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Y(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:HE(a,b,g,f+2,3);break;case 207:HE(a,b,g,f,4);break;case 208:HE(a,b,g,f,5);break;case 209:HE(a,b,g,f,1);break;case 210:HE(a,b,g,f,6);break;case 211:HE(a,b,g,f,7);break;case 212:HE(a,b,g,f,8);break;case 213:FE(a,b,g,f,"FG"),a.F=new MA(g,f)}else c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? -c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=wC[c]&&GE(a,b,g,f,vC[c],wC[c])}function IE(a){var b,c,d;a.jb&&(null==a.J&&(a.J=j),d=a.I.b,c=a.C.c-a.Y,b=a.Y,X(d,DC),xA(d,0,0,c,b),a.nb?(X(d,(Kz(),Pz)),zE(d,-1,0,c,b-1)):(X(d,eE),Y(d,0,0,c-1-2,0),X(d,Yz(DC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),JE(d,a.X),X(d,(Kz(),Qz)),-1!=a.J.toLowerCase().indexOf(ee)&&X(d,Rz),KE(d,a.J,10,15),LE(a.Ob,a.I,a.Y,a.C.b-a.Y))} -function ME(a){var b,c,d,e;if(a.kb){d=a.Q.b;c=a.Y;b=a.C.b-2*a.Y-a.S;X(d,DC);xA(d,0,0,c,b);a.nb?(X(d,(Kz(),Pz)),Y(d,0,b-1,c,b-1),e=qC*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,eE),Y(d,0,0,0,b-1),Y(d,0,qC*a.Y,b-1,qC*a.Y),X(d,Yz(DC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=qC+2;++b)yE(a,d,1,b);LE(a.Ob,a.Q,0,2*a.Y+a.S)}} -function NE(a){var b,c,d,e;if(a.lb){e=a.cb.b;c=a.C.c-a.Y;b=a.C.b-3*a.Y-a.S;X(e,a.t);xA(e,0,0,c,b);d=a.db?(UA(),XA):(UA(),ZA);if((UA(),VA)==(UA(),VA))d==XA?e.b=j:e.b=og;d=new iz(a.eb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ga);for(d=1;d<=a.tb;++d){var f=a.fb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,G=w=o=m=void 0,A=n=void 0,J=m=q=o=i=void 0,N=m=i=void 0,W=h=o=h=void 0,$=w=A=void 0,M=$=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=W=i=N=N=G=W=n=n=N=W=void 0,w=A=1,l=2, -$=3;f.w&&(vE(f),sE(f.n,1,f.n.tb,0),f.w=!1);1!=f.n.B&&(l*=f.n.B,$*=f.n.B,i=1,0.7>f.n.B&&(i=1.2),i=H(13*f.n.B*i),f.n.k=new kA(Tb,0,i),f.n.n=new aB((sp(),f.n.k)));f.n.A&&(X(g,(Kz(),Qz)),zE(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=K(I(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(cE(),gE)[f.e[i]]),h=g,o=H(f.J[i]-m/2),N=H(f.M[i]-m/2),W=M=m,AE(h,!0),BE(h,CE(h,o,N,M,W)));for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],0!=f.e[h]&&f.e[h]==f.e[m]&&(X(g,(cE(),gE)[f.e[h]]),n=f.J[m]-f.J[h], 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3:m=K(I(Math.round(W)));h=K(I(Math.round(M)));N=K(I(Math.round(N)));o=K(I(Math.round(o)));Y(g,m,h,N,o);W=K(I(Math.round($*A)));M=K(I(Math.round($*w)));Y(g,m+W,h-M,N+W,o-M);Y(g,m-W,h+M,N-W,o+M);break; -case 9:case 0:for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,Y(g,K(I(Math.round(G))),K(I(Math.round(J))),K(I(Math.round(G))),K(I(Math.round(J))));JE(g,f.n.k);m=PE(f.n.n);n=f.f[i];h=rb;null!=n&&(h=n);n=bB(f.n.n,h);W=K(I(Math.round((W+N)/2-n/2)));n=K(I(Math.round((M+o)/2+~~(m/2)-1)));X(g,Uz);KE(g,h,W,n);X(g,Qz);break;default:if(1==f.B[i]||3==f.B[i])q=$*A,n=$*w,J=v(F,k,-1,3,1),G=v(F,k,-1,3,1),J[0]=K(I(Math.round(N+q))),G[0]=K(I(Math.round(o-n))),J[1]=K(I(Math.round(W))),G[1]=K(I(Math.round(M))),J[2]= -K(I(Math.round(N-q))),G[2]=K(I(Math.round(o+n))),m=g,h=J,o=G,AE(m,!0),BE(m,OE(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=$*A;n=$*w;for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,m=h/10,Y(g,K(I(Math.round(G+q*m))),K(I(Math.round(J-n*m))),K(I(Math.round(G-q*m))),K(I(Math.round(J+n*m))))}else Y(g,K(I(Math.round(W))),K(I(Math.round(M))),K(I(Math.round(N))),K(I(Math.round(o))))}}w=v(tE,r,-1,f.t+1,1);A=v(F,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++A[h],++A[m],w[h]=w[h]/A[h]+ -o/A[h],w[m]=w[m]/A[m]+l/A[m];JE(g,f.n.k);m=PE(f.n.n);M=v(is,r,1,f.t+1,0);N=v(F,k,-1,f.t+1,1);o=v(F,k,-1,f.t+1,1);l=v(QE,r,97,f.t+1,0);for(i=1;i<=f.t;++i)h=RE(f,i),(null==h||1>h.length)&&(h=wa),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(M[i]=h,N[i]=o[i]=bB(f.n.n,h),l[i]=SE(f,i,N[i],N[i],m,!1)):(W=w[i]<f.J[i],G=!0,1<A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(W=!0),n=h,J=j,f.n.Fb&&0<f.x[i]&&(J+=Sb,1<f.x[i]&& 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-J,A=G,$.o&&(AE($,!1),BE($,OE($,i,A,5,!0)))),106==f.n.c&&TE(f,f.H[f.E],f.I[f.E]))){$=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++$;if($>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(Kz(),Rz));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],zE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(Kz(),Pz)),Y(e,c-1,0,c-1,b-1)):(X(e,Yz(DC)),Y(e,c-1,0,c-1,b-1),X(e,DC),Y(e,c-2,0,c-2,b-1),X(e,eE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(Kz(),Uz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Y(e,d+48, -~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new kA(Tb,0,13),a.W=new aB(a.T),null!=a.bb&&(d=bB(a.W,a.bb),c=K(I(Math.round((c-d)/2))),b-=13,X(e,(Kz(),Qz)),JE(e,a.T),KE(e,a.bb,c,b)));LE(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function HE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(F,k,-1,9,1);l=v(F,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=H(c+a*Math.sin(i)),l[f]=H(d+a*Math.cos(i));f=e+1;b.o&&(AE(b,!1),BE(b,OE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=H(c+(a-3)*Math.sin(i)),l[f]=H(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} -function UE(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,DC);xA(d,0,0,b,c);a.nb?(X(d,(Kz(),Pz)),c=13*(a.Y+a.S),zE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,Yz(DC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,eE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)yE(a,d,b,1),yE(a,d,b,2);a.c=c;LE(a.Ob,a.Lb,0,0)}} -function EE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);DE(a,b,c+m-i,f,d-4-i-1,e,h)} -function VE(a,b){var c,d,e,f,g,i,h;IC(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=WE(b);h=new eC(b,g,!0);d=j;for(c=1;5>=c;++c)d=XE(h,g);c=mD(MB(Qn(d.substr(0,3)),10)).b;f=mD(MB(Qn(d.substr(3,3)),10)).b;XE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=XE(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new YE(a,e)}sE(a,1,c,1);sE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new YE(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",tC(a),!1;null!=a.i&&a.Z&&zC(a.Z,a.i,!0);null!=a.j&& -a.Z&&zC(a.Z,a.j,!1);g=ZE(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new $E(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];sE(a,1,g,0)}tC(a);return!0} -function aF(a,b){var c,d,e,f,g,i,h,l;IC(a);c=f=0;l=new eC(b,"|>",!0);e=-1<b.indexOf(pb);i=1;g=YB(l);a.tb=0;for(d=1;d<=g;++d)if(h=bC(l),Qn(h),!D(h,Yg))if(D(h,pb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new MC(a,h);if(0==a.Z.t)return OC(a,"ERROR - problems in reading/processing molecule !"),yB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return OC(a,"ERROR - strange reaction - fixing !"),yB(),!1;if(3<i)return OC(a,"ERROR - strange reaction !"),yB(),!1;1<a.tb&&!e&&sC(a,vf);e&&!a.Bb&&sC(a,Xf);!e&&a.Bb&& -sC(a,zf);e?(sE(a,1,f,1),sE(a,f+1,c-1,2),sE(a,c,a.tb,3)):sE(a,1,a.tb,0);tC(a);return!0}function Dq(a,b){a.jb=!0;a.J=b} -function Hq(a,b){var c,d;if(0==b)return!1;qE(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:EC(a);d=a.$;d.b=d.c;d.c.d=null;bF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;cF(a,$D(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new Nu("Cannot redo. 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104:0<a.Z.D?(a.lb=!0,hF(a.Z,a.Z.D),a.Z.D=0,rE(a)):0<a.Z.E&&(a.lb=!0,iF(a.Z,a.Z.E), -a.Z.E=0,rE(a));jF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new RA;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new JA(c),PA(i,g),g.d=c,dz(g.e,a);by(a,i);a.E=i}QA(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(UD(a.o),a.o=null);0==a.Z.D&&(a.o=new dF(2,a));a.d=18; -break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,rE(a)),18==a.d&&(d=Un((Eq(),Fq).ac.b.pb,Qg),kF(a.Z,a.Z.D,d),rE(a)),jF(a.Z))}tC(a);return!0} -function zq(a){var b,c,d;d=PC(a);c=j;if(a.Bb){var e,f,g;g=Yr([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)gF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(lF(g[1][0],3)+lF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+mF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+mF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new nF(a,a.fb,a.tb)),c=mF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function oF(a,b,c,d){var e;e=c;var f=d,g,i;(g=pF(b),i=0!=(b.f&2),g||i)?(a.Bb?QA((!a.w&&(a.w=pC(a,!0)),a.w),a,e,f):QA((!a.v&&(a.v=pC(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=qF(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=qC+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",tC(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Hq(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)hF(a.Z,a.Z.D),a.Z.D=0,rE(a);else{if(106==a.c)return!0;if(108==a.c)rF(a.Z,a.Z.D,0),rE(a);else if(157==a.c)rF(a.Z,a.Z.D,1),rE(a);else if(158==a.c)rF(a.Z,a.Z.D,-1),rE(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):rE(a); -else if(206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(230==a.c)a.O=3,rE(a);else if(233<=a.c&&262>a.c)tF(a.Z,!1),rE(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;kF(a.Z,a.Z.D,Un(a.zb.f.ac.b.pb,Qg));rE(a)}else if(105==a.c)uF(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=Un((Eq(),Fq).ac.b.pb,Qg),1>d.length&&(d=Nc),kF(a.Z,a.Z.D,d)),rE(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(0<a.Z.E)if(104==a.c)iF(a.Z, -a.Z.E),a.Z.E=0,rE(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Dq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;hF(d,c);d.b[c]=0}a.Z.E=0;rE(a)}else if(201==a.c)vF(a.Z,a.Z.E),rE(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),rE(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,rE(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,rE(a); -else if(206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(107==a.c){if(!a.zb.c)return!0;d=Un(a.zb.f.ac.b.pb,Qg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;rE(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function sF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])UF(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,Z(a,0),a.D=a.t,UF(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Dq(a.n,"ERROR - cannot add aromatic spiro ring 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-a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)wF(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)BF(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[RF(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[RF(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(F,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=K(I(qD((a.J[b]+a.J[e])/2))),a.N[c]=K(I(qD((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;BF(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=K(I(qD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(BF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(qD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(BF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(qD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(hF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&TF(a,i);-1<l&&(a.D=l)} -function UF(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)wF(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function TF(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=yF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function RF(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function VF(a,b,c){var d,e,f,g;e=$g;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Xs(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Xs(c[d])&&!ys(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Rs(c[d],e)&&(b[d]=g,c[d]=$g,++f);if(f==a.t)break}return g==a.t} -function vE(a){var b,c,d;b=v(tE,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{uE(a,b);c=~~(c/2)-K(I(Math.round(b[0])));d=~~(d/2)-K(I(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;wE(a)}} -function uE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function rF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=WF(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Dq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Dq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Dq(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Dq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Dq(a.n,"Charge change not possible on the halogen !");break;case 18:Dq(a.n, -"Use X button to change charge on the X atom !")}} -function ZE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(F,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(F,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&hF(a,c);vE(a);Dq(a.n,"Smaller part(s) removed !");return 1} -function yF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function CF(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];jF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),jF(a));4==a.s[d]&&(a.s[d]=1)}} -function QF(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function NC(a){var b;XF(a);b=a.s.length;a.K=v(F,k,-1,b,1);a.N=v(F,k,-1,b,1);wE(a);jF(a)} -function wF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(F,k,-1,c,1),zD(a.c,b,a.c.length),a.c=b,b=v(F,k,-1,c,1),zD(a.A,b,a.A.length),a.A=b,b=v(F,k,-1,c,1),zD(a.x,b,a.x.length),a.x=b,b=v(F,k,-1,c,1),zD(a.e,b,a.e.length),a.e=b,b=v(is,r,1,c,0),zD(a.d,b,a.d.length),a.d=b,b=v(is,r,1,c,0),zD(a.o,b,a.o.length),a.o=b,b=v(tE,r,-1,c,1),zD(a.J,b,a.J.length),a.J=b,b=v(tE,r,-1,c,1),zD(a.M,b,a.M.length),a.M=b,b=Yr([c,7]),zD(a.G,b,a.G.length),a.G=b,c=v(F,k,-1,c,1),zD(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function SE(a,b,c,d,e,f){var g;g=K(I(qD(a.J[b]-c/2)));f||(g-=d-c);a=K(I(qD(a.M[b]-~~(e/2))));return new Ly(g-1-2,a-2,d+1+4,e+4)} -function BF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(F,k,-1,b,1),zD(a.H,c,a.H.length),a.H=c,c=v(F,k,-1,b,1),zD(a.I,c,a.I.length),a.I=c,c=v(F,k,-1,b,1),zD(a.s,c,a.s.length),a.s=c,c=v(F,k,-1,b,1),zD(a.B,c,a.B.length),a.B=c,c=v(F,k,-1,b,1),zD(a.K,c,a.K.length),a.K=c,c=v(F,k,-1,b,1),zD(a.N,c,a.N.length),a.N=c,b=v(is,r,1,b,0),zD(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function mF(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(cE(),aa);i+="JME 2013-04-10 "+new ND+"\n \n";i+=lF(a.t,3)+lF(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=EF(0.055999999999999994*(a.J[e]-c),10,4)+EF(0.055999999999999994*(g-a.M[e]),10,4)+EF(0,10,4);h=RE(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); -i+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+lF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=lF(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:YF(a,e)&&(g=2),c=lF(a.H[e],3)+lF(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=lF(a.I[e],3)+lF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=lF(a.I[e],3)+lF(a.H[e],3)),i+=c+lF(g,3)+lF(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+lF(e,4)+lF(a.A[e],4)+aa);return i+"M END\n"} -function FF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,N,W,$,M,lc,Cc,Sf,qb,Jd,Kd,Ld,Va,Dc;o=v(F,k,-1,a.t+10,1);n=v(F,k,-1,a.t+10,1);l=v(F,k,-1,a.t+1,1);m=v(F,k,-1,7,1);qb=v(F,k,-1,a.t+1,1);w=v(ZF,r,-1,a.t+1,2);G=v(ZF,r,-1,a.u+1,2);lc=0;if(0==a.t)return j;ZE(a,!0);Sf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Sf=!1;break}if(a.n.s&&Sf){$F(a);CF(a);aG(a,G);bG(a,w,G);var Bb,od,$e,$b,ue,pd,qd,cb,fH,Od,t,va,um,vm,Cs,gf,Ma,wm,xm,Gc,ym;Bb=v(F,k,-1,a.t+1,1);od=v(F,k,-1,a.t+1,1);cb=v(cG,r,-1,a.t+1,3);var Ds=a.t,zm, -lh,Es,dg,tj,Ae,hf;tj=v(cG,r,-1,Ds+2,3);Ae=v(F,k,-1,100,1);hf=5;dg=0;Ae[0]=3;tj[1]=bh;tj[2]=ch;Es=2;if(!(3>Ds))for(;hf<Ae[dg]*Ae[dg];){lh=0;for(zm=!0;zm&&lh<=dg&&hf>=Ae[lh]*Ae[lh];)0==hf%Ae[lh]?zm=!1:++lh;if(zm){tj[++Es]=Us(hf);if(Es>=Ds)break;dg<Ae.length-1&&(++dg,Ae[dg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(va=xm=1;va<=a.u;++va)(a.H[va]==t||a.I[va]==t)&&(xm*=a.i[va]);wm=a.c[t];18==wm&&(ym=a.o[t],pd=ym.charCodeAt(0)-65+1,qd=0,1<ym.length&&(qd=ym.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),wm=28*pd+qd); -gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Gc=1;cb[t]=Us(xm);Gc*=126;cb[t]=Ps(cb[t],Us(a.x[t]*Gc));Gc*=7;cb[t]=Ps(cb[t],Us(gf*Gc));Gc*=7;cb[t]=Ps(cb[t],Us(wm*Gc));Gc*=783;cb[t]=Ps(cb[t],Us(a.z[t]*Gc))}for(ue=0;!VF(a,Bb,cb);){Cs=!1;for(t=1;t<=a.t;++t)Bb[t]!=od[t]&&(od[t]=Bb[t],Cs=!0);if(Cs){for(t=1;t<=a.t;++t){cb[t]=ah;for(va=1;va<=a.z[t];++va)cb[t]=Ys(cb[t],tj[Bb[a.G[t][va]]])}ue=0}else if(0<ue){for(t=1;t<=a.t;++t)cb[t]=ah;t=1;a:for(;t<=a.t- -1;++t)for(va=t+1;va<=a.t;++va)if(Bb[t]==Bb[va]){cb[t]=bh;break a}}else{for(t=1;t<=a.t;++t){cb[t]=ah;for(va=1;va<=a.z[t];++va)$e=a.G[t][va],cb[t]=Ys(cb[t],Us(a.c[$e]*a.i[RF(a,t,$e)]))}ue=1}VF(a,Bb,cb);for(t=1;t<=a.t;++t)cb[t]=Us(od[t]*a.t+Bb[t])}for(t=1;t<=a.t;++t)od[t]=Bb[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(od[t]==Ma){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; -a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];od[t]=od[Ma];od[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Bb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Bb[a.H[t]],a.I[t]=Bb[a.I[t]],a.H[t]>a.I[t]&&(Od=a.H[t],a.H[t]=a.I[t],a.I[t]=Od,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){vm=um= -a.t;$b=0;for(va=t;va<=a.u;++va)a.H[va]<um?(um=a.H[va],vm=a.I[va],$b=va):a.H[va]==um&&a.I[va]<vm&&(vm=a.I[va],$b=va);Od=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Od;Od=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Od;Od=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Od;Od=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Od;fH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=fH}NC(a);jF(a);aG(a,G);bG(a,w,G)}else{aG(a,G);a.i=v(F,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(F,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for($=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=qb[c]){Cc=!0;for(J=1;J<=lc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Cc=!1;break}Cc&&(++lc,o[lc]=c,n[lc]=g)}}else m[++M]=g;if(0==M){if(Dc==a.t)break;c=l[$--]}else if(1==M)qb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++$]=c;e=0;for(q=1;q<=M;++q)if(h=RF(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=RF(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);qb[e]=c;c=e;a.b[e]=++Dc}}qb=v(F,k,-1,a.t+1,1);b=v(F,k,-1,a.t+1,1);N=v(ZF,r,-1,a.t+1,2);Jd=v(ZF,r,-1,a.t+1,2);f=Dc=$=0;for(q= -1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(qb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){M=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=lc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==$)break a;Jd[c]=!0;c=l[$--]}else break}f=c;c=e;1<M&&(l[++$]=f,N[e]=!0)}Kd=v(F,k,-1,a.u+1,1);Ld=v(F,k,-1,a.t+1,1);if(a.n.Jb){var hH=qb,rL=lc,Fs,iH,mh,Be,Gs,Hs,Ka,uj,Is;mh=v(F,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)mh[b[Ka]]=Ka;Gs=v(ZF,r,-1,a.u+ -1,2);for(Ka=1;Ka<=a.t;++Ka)Fs=b[Ka],iH=hH[Fs],Be=RF(a,Fs,iH),0!=Be&&(dG(a,Be,mh,Kd,G),Gs[Be]=!0);for(Ka=1;Ka<=a.u;++Ka)Gs[Ka]||dG(a,Ka,mh,Kd,G);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Hs=Is=0;for(uj=1;uj<=a.z[Ka];++uj){Be=RF(a,Ka,a.G[Ka][uj]);if(5==a.i[Be])continue a;1==a.s[Be]&&0!=eG(a,Be,Ka)&&++Is;2==a.s[Be]&&(Hs=a.G[Ka][uj])}if(0!=Is)if(0<Hs){var fa=a,kH=Ka,jf=mh,Sc=Ld,nc=void 0,vj=void 0,Hc=void 0,Ce=void 0,Ic=void 0,Am=void 0,Bm=void 0,Cm=void 0,Pd=void 0,Tc=void 0,Uc=void 0,Js= -void 0,wj=void 0,Qd=void 0,xj=void 0,De=void 0,yj=void 0,Ks=void 0,zj=void 0,Ee=void 0,lH=void 0,kf=void 0,mH=void 0,Ls=void 0,Aj=void 0,lf=void 0,Uc=1,vj=kH,nc=v(F,k,-1,fa.t+1,1);for(nc[1]=kH;;){Js=!1;for(Tc=1;Tc<=fa.z[vj];++Tc)if(Hc=fa.G[vj][Tc],!(Hc==nc[1]||Hc==nc[Uc-1]))if(Ce=RF(fa,vj,Hc),2==fa.s[Ce]&&5!=fa.i[Ce]){vj=nc[++Uc]=Hc;Js=!0;break}if(!Js)break}if(!(0==Uc%2||2>fa.z[nc[Uc]]||3<fa.z[nc[Uc]])){lf=nc[1];Ic=nc[~~((Uc+1)/2)];Pd=nc[Uc];kf=Ee=De=Qd=0;Ls=Ks=!1;for(Tc=1;Tc<=fa.z[lf];++Tc)Hc=fa.G[lf][Tc], -Ce=RF(fa,lf,Hc),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Qd?Qd=Hc:De=Hc);0<jf[De]&&jf[Qd]>jf[De]&&(Am=Qd,Qd=De,De=Am);wj=Qd;0==Qd&&(wj=De,Ks=!0);for(Tc=1;Tc<=fa.z[Pd];++Tc)Hc=fa.G[Pd][Tc],Ce=RF(fa,Pd,Hc),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Ee?Ee=Hc:kf=Hc);0<jf[kf]&&jf[Ee]>jf[kf]&&(Am=Ee,Ee=kf,kf=Am);zj=Ee;0==Ee&&(zj=kf,Ls=!0);xj=eG(fa,RF(fa,lf,Qd),lf);yj=eG(fa,RF(fa,lf,De),lf);lH=eG(fa,RF(fa,Pd,Ee),Pd);mH=eG(fa,RF(fa,Pd,kf),Pd);1<(0>xj+yj?-(xj+yj):xj+yj)||0!=lH||0!=mH?Dq(fa.n,"Bad stereoinfo on allene !"):(Bm=fa.J[nc[Uc- -1]]-fa.J[Pd],Cm=fa.M[nc[Uc-1]]-fa.M[Pd],Aj=Math.sqrt(Bm*Bm+Cm*Cm),0.001>Aj&&(Aj=0.001),0<(fa.M[zj]-fa.M[nc[Uc-1]])*(Bm/Aj)-(fa.J[zj]-fa.J[nc[Uc-1]])*(Cm/Aj)?Sc[Ic]=1:Sc[Ic]=-1,Ks&&(Sc[Ic]*=-1),Ls&&(Sc[Ic]*=-1),wj==Qd&&0>xj&&(Sc[Ic]*=-1),wj==De&&0>yj&&(Sc[Ic]*=-1),jf[wj]>jf[zj]&&(Sc[Ic]*=-1))}}else b:{var oc=a,pc=Ka,sL=hH,tL=mh,uL=o,vL=n,wL=rL,Dm=Ld,Em=void 0,Vc=void 0,Ms=void 0,nh=void 0,za=void 0,oh=void 0,sd=void 0,Bj=void 0,Rd=void 0,Kb=void 0,ba=void 0,Db=void 0,Fe=void 0,Fm=void 0,Wc=void 0, -ka=void 0,Gm=void 0,Db=v(F,k,-1,4,1),Fm=v(F,k,-1,4,1),ph=oc,Sd=pc,nH=tL,Ns=sL,oH=uL,pH=vL,xL=wL,Eb=Db,Cj=void 0,Xc=void 0,Hm=void 0,Im=void 0,Os=void 0,Dj=void 0,Dj=-1;0<Ns[Sd]&&(Eb[++Dj]=Ns[Sd]);for(Xc=1;Xc<=xL;++Xc)oH[Xc]==Sd&&(Eb[++Dj]=pH[Xc]),pH[Xc]==Sd&&(Eb[++Dj]=oH[Xc]);for(Xc=Dj+1;Xc<ph.z[Sd];++Xc){Os=ph.t+1;Hm=1;c:for(;Hm<=ph.z[Sd];++Hm){Cj=ph.G[Sd][Hm];for(Im=0;Im<Xc;++Im)if(Cj==Eb[Im])continue c;nH[Cj]<Os&&(Os=nH[Cj],Eb[Xc]=Cj)}}0==Ns[Sd]&&0<ph.x[Sd]?(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=Eb[0], -Eb[0]=-1):0<ph.x[Sd]&&(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=-1);for(za=Bj=oh=nh=Gm=sd=Kb=0;4>za;++za)0>=Db[za]||(Em=RF(oc,pc,Db[za]),Fm[za]=eG(oc,Em,pc),0<Fm[za]?(++Kb,Gm=Db[za],oh=Db[za]):0>Fm[za]?(++sd,nh=Db[za],oh=Db[za]):Bj=Db[za]);Rd=Kb+sd;ka=v(F,k,-1,4,1);Wc=0;if(3==oc.z[pc]){if(1==Kb&&1==sd||3==Rd&&0<Kb&&0<sd){Dq(oc.n,"Error in C3H stereospecification !");break b}Fe=Db[0];1==Rd?Fe=oh:2==Rd&&(Fe=Bj);ba=PF(oc,pc,Fe,Db);ka[0]=oh;ka[1]=-1;ka[2]=ba[2];ka[3]=ba[1];0<Kb?Wc=1:Wc=-1}else if(4==oc.z[pc])if(1== -Rd)ba=PF(oc,pc,oh,Db),ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],0<Kb?Wc=1:Wc=-1;else{Fe=Db[0];1<Bj&&(Fe=Bj);1==Kb?Fe=Gm:1==sd&&(Fe=nh);ba=PF(oc,pc,Fe,Db);Vc=v(F,k,-1,4,1);for(za=0;4>za;++za)Em=RF(oc,pc,ba[za]),Vc[za]=eG(oc,Em,pc);if(4==Rd){if(0==Kb||0==sd){Dq(oc.n,"Error in C4 stereospecification !");break b}if(1==Kb||1==sd)ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],Wc=Vc[0];else{for(za=0;4>za;++za)-1==Vc[za]&&(Vc[za]=0);Rd=2}}else if(3==Rd)if(3==Kb||3==sd)ka[0]=ba[0],ka[1]=ba[3],ka[2]= -ba[2],ka[3]=ba[1],0<Kb?Wc=-1:Wc=1;else{1==Kb?Kb=Ms=1:sd=Ms=-1;for(za=0;4>za;++za)Vc[za]==Ms&&(Vc[za]=0);Rd=2}if(2==Rd)if(1==Kb&&1==sd)ba[1]==nh?(ba[1]=ba[2],ba[2]=ba[3]):ba[2]==nh&&(ba[2]=ba[3]),ka[0]=Gm,ka[1]=nh,ka[2]=ba[2],ka[3]=ba[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){Dq(oc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(ka[0]=ba[0],ka[1]=ba[2],ka[2]=ba[1],ka[3]=ba[3]):(ka[0]=ba[1],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[0]);1<Kb?Wc=1:Wc=-1}}var T=ka,Ej=Db,ib=void 0;Ej[0]==T[1]?(ib= -T[0],T[0]=T[1],T[1]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[0]==T[2]?(ib=T[2],T[2]=T[0],T[0]=ib,ib=T[1],T[1]=T[3],T[3]=ib):Ej[0]==T[3]&&(ib=T[3],T[3]=T[0],T[0]=ib,ib=T[1],T[1]=T[2],T[2]=ib);Ej[1]==T[2]?(ib=T[1],T[1]=T[2],T[2]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[1]==T[3]&&(ib=T[1],T[1]=T[3],T[3]=ib,ib=T[2],T[2]=T[3],T[3]=ib);ka[2]==Db[2]?Dm[pc]=1:ka[2]==Db[3]?Dm[pc]=-1:Dq(oc.n,"Error in stereoprocessing ! - t30");Dm[pc]*=Wc}}}Va=new yD;i=v(F,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -N[c]&&(Va.b.b+=ta);0<qb[q]&&fG(a,c,qb[c],Va,Kd);var qh=w[c],Fb=void 0,Fj=void 0,rh=void 0,R=void 0,R=Nc,Fb=!1;0!=a.A[c]&&(Fb=!0);0!=Ld[c]&&(Fb=!0);rh=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){rh=a.q[Fj][1];break}-1<rh&&(Fb=!0);a.n.Ib&&0<a.e[c]&&(Fb=!0,rh=1);switch(a.c[c]){case 2:R=xb;break;case 3:qh?R="c":R=Ab;break;case 4:qh?(R=wf,0<a.x[c]&&(Fb=!0)):R=bc;break;case 5:qh?R="o":R=ic;break;case 7:qh?(R="p",0<a.x[c]&&(Fb=!0)):R=kc;break;case 8:qh?R=hg:R=zc;break;case 13:qh?R=kg:R=Bc;Fb=!0;break;case 6:R= -Ec;Fb=!0;break;case 9:R=Ob;break;case 10:R=Ib;break;case 11:R=zb;break;case 12:R=Ub;break;case 1:R=Sb;Fb=!0;break;case 19:R=mc;Fb=!0;break;case 20:R=qc;Fb=!0;break;case 21:R=rc;Fb=!0;break;case 22:R=sc;Fb=!0;break;case 18:Fb=!0,R=a.o[c],(D(R,wa)||D(R,Yc)||D(R,tb))&&(Fb=!1)}Fb&&(R=Oc+R,1==Ld[c]?R+=sb:-1==Ld[c]&&(R+="@@"),1==a.x[c]?R+=Sb:1<a.x[c]&&(R+=Sb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?R+=xa:R+=Ba,1<Kj(a.A[c])&&(R+=Kj(a.A[c]))),-1<rh&&(R+=kb+rh),R+=Qc);gn(Va.b,R);for(A=1;A<=lc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&fG(a,o[A],n[A],Va,Kd),9<A&&(Va.b.b+="%"),fn(Va,j+(new Q(A)).b);Jd[c]&&(Va.b.b+=ua)}return Va.b.b} -function hF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)EC(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function iF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&hF(a,c);0==a.z[d]&&hF(a,d)} -function $F(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=RF(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&hF(a,c)}}}function XF(a){var b;b=a.c.length;a.G=Yr([b,7]);a.z=v(F,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function bG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(F,k,-1,a.u+1,1);o=v(ZF,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[RF(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:YF(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(ZF,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function wE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=K(I(qD((a.J[b]+a.J[c])/2))),a.N[d]=K(I(qD((a.M[b]+a.M[c])/2)))}function aG(a,b){var c;for(c=1;c<=a.u;++c)TE(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function RE(a,b){var c;c=(cE(),wC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function YF(a,b){return 2==a.s[b]?!0:!1}function TE(a,b,c){var d,e,f,g;g=1;a.b=v(F,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function uF(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Yr([b+5,2]),zD(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function uC(a){var b;a.y=0;a.r=0;FF(a);for(b=1;b<=a.t;++b)a.D=b,uF(a);a.D=0} -function gF(a){var b,c;b=v(tE,r,-1,4,1);uE(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function pE(a,b){var c,d,e,f,g,i,h,l;c=v(tE,r,-1,4,1);uE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;uE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function DF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function kF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&rD(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Sb);g=Jj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){i=Rn(c,d+1);try{a.n.y=MB(i,10)}catch(h){if(h=Di(h),y(h,118))a.n.y=0;else throw h;}a.D=b;uF(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Ab)?3:D(d,xb)?2:D(d,bc)?4:D(d,ic)?5:D(d,kc)?7:D(d,zc)?8:D(d,Ob)?9:D(d,Ib)?10:D(d,zb)?11:D(d,Ub)?12:D(d,Sb)?1:D(d,Bc)?13:D(d,Ec)?6:D(d,mc)?19:D(d,qc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=$C(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=$C(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=$C(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=$C(c,g++);for(;45==e;)--d,e=$C(c,g++)}a.A[b]=d}}} -function zC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new fC(b);try{for(;b.k=ZB(b,b.b),b.k<b.j;)d=mD(MB(bC(b),10)).b,c=e=mD(MB(bC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Di(f),y(f,118))dn(f);else throw f;}}function fG(a,b,c,d,e){b=RF(a,b,c);5!=a.i[b]&&YF(a,b)?d.b.b+=ob:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=rb,a=a.f[b],null!=a&&(e=a),gn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} -function vF(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Dq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Dq(a.n,"Stereomarking allowed only on single and double bonds!")} -function dG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=RF(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=RF(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=RF(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=RF(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Dq(a.n,"Not unique E/Z geometry !");else{i=RF(a,b,e);f=RF(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=RF(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function WF(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=RF(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(YF(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function eG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function jF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=WF(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function xE(a){OF(this);this.n=a;this.y=this.u=this.t=0} -function YE(a,b){var c,d,e,f,g,i,h;xE.call(this,a);f=j;i=WE(b);if(null!=i){h=new eC(b,i,!0);for(e=1;4>=e;++e)f=XE(h,i);g=mD(MB(Qn(f.substr(0,3)),10)).b;c=mD(MB(Qn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)wF(this),f=XE(h,i),this.J[e]=(new lD(iD(Qn(f.substr(0,10))))).b,this.M[e]=-(new lD(iD(Qn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Qn(f.substr(31,d-31)),kF(this,e,d),62<=f.length&&(f=Qn(f.substr(60,3)),0<f.length&&(f=mD(MB(f,10)).b,0<f&&(this.D=e,a.y=f,uF(this),this.D=0)));for(e=1;e<=c;++e)BF(this), -f=XE(h,i),this.H[e]=mD(MB(Qn(f.substr(0,3)),10)).b,this.I[e]=mD(MB(Qn(f.substr(3,3)),10)).b,g=mD(MB(Qn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=mD(MB(Qn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);XF(this);DF(this);vE(this);for(NC(this);(h.k=ZB(h,h.b),h.k<h.j)&&!(null==(f=bC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new dC(f);bC(g);bC(g);i=mD(MB(bC(g),10)).b; -for(e=1;e<=i;++e)c=mD(MB(bC(g),10)).b,this.A[c]=mD(MB(bC(g),10)).b}if(0==f.indexOf("M APO")){g=new dC(f);bC(g);bC(g);i=mD(MB(bC(g),10)).b;for(e=1;e<=i;++e)c=mD(MB(bC(g),10)).b,f=mD(MB(bC(g),10)).b,this.D=c,Z(this,0),kF(this,this.t,mc+f),this.D=0}}$F(this);NC(this)}} -function MC(a,b){var c,d,e,f,g;xE.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));rD(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new dC(b);d=mD(MB(bC(f),10)).b;e=mD(MB(bC(f),10)).b;for(c=1;c<=d;++c)g=bC(f),wF(this),kF(this,this.t,g),this.J[c]=(new lD(iD(bC(f)))).b,this.M[c]=-(new lD(iD(bC(f)))).b;for(c=1;c<=e;++c)if(BF(this),this.H[c]=mD(MB(bC(f),10)).b,this.I[c]=mD(MB(bC(f),10)).b,this.s[c]=mD(MB(bC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else if(11==this.s[c]||12==this.s[c]||13==this.s[c]||14==this.s[c])this.B[c]=this.s[c],this.s[c]=9;XF(this);DF(this);vE(this)}catch(i){i=Di(i);if(y(i,118)){i.xc();this.t=0;return}throw i;}$F(this);NC(this)}} -function $E(a,b,c){var d,e,f;xE.call(this,a);f=v(F,k,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.b[a]==c&&(wF(this),this.c[this.t]=b.c[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.e[this.t]=b.e[a],this.d[this.t]=b.d[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))BF(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.f[this.u]=b.f[a];for(a= -1;a<=b.y;++a)d=b.q[a][0],d==c&&(++this.y,this.q[this.y][0]=f[d],this.q[this.y][1]=b.q[a][1]);this.k=b.k;NC(this);vE(this)} -function nF(a,b,c){var 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103:T(b,ME); +a.qb&&HC(b,h+1,g+1,a.Z,a.Z,!1);T(b,$B);yF(a,b,h,g,"NEW");break;case 106:T(b,aC);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,$B);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));yF(a,b,h+6,g,xc);break;case 104:T(b,aC);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,$B);break;case 105:a.Ob?(T(b,eC),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,$B)):yF(a,b,h,g,"123");break;case 114:T(b,gC);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);IC(b,d,c,f,f);T(b,$B);zF(a,b,h,g,UB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:AF(a,b,h,g+2,3);break;case 207:AF(a,b,h,g,4);break; +case 208:AF(a,b,h,g,5);break;case 209:AF(a,b,h,g,1);break;case 210:AF(a,b,h,g,6);break;case 211:AF(a,b,h,g,7);break;case 212:AF(a,b,h,g,8);break;case 213:yF(a,b,h,g,"FG"),a.G=new XC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=QE[d]&&zF(a,b,h,g,OE[d],QE[d])} +function BF(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,ME),IC(d,0,0,c,b),a.pb?(T(d,(TB(),YB)),sF(d,-1,0,c,b-1)):(T(d,NE),U(d,0,0,c-1-2,0),T(d,iC(ME)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),CF(d,a.Y),T(d,(TB(),$B)),-1!=a.K.toLowerCase().indexOf(qe)&&T(d,aC),DF(d,a.K,10,15),EF(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function FF(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,ME);IC(d,0,0,c,b);a.pb?(T(d,(TB(),YB)),U(d,0,b-1,c,b-1),e=GF*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,NE),U(d,0,0,0,b-1),U(d,0,GF*a.Z,b-1,GF*a.Z),T(d,iC(ME)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=GF+2;++b)rF(a,d,1,b);EF(a.Vb,a.R,0,2*a.Z+a.T)}} +function HF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);IC(e,0,0,c,b);d=a.eb?(dD(),gD):(dD(),iD);if((dD(),eD)==(dD(),eD))d==gD?e.b=l:e.b=Gg;d=new rB(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,R=void 0,tb=o=v=r=j=void 0,Z=o=j=void 0,L=h=r=h=void 0,fa=D=R=void 0,J=h=q=r=r=E=t=L=j=Z=Z=v=L=J=q=Z=L=t=fa=q=J=n=R=o=v=v=E=J=void 0, +D=R=1,n=2,fa=3;f.x&&(mF(f),jF(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(IF(13*f.o.C*j)));JF(f.o,j);f.o.B&&(T(g,(TB(),$B)),sF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(KE(),RE)[f.e[j]]),h=g,r=ku(f.K[j]-o/2),Z=ku(f.N[j]-o/2),L=t=o,tF(h,!0),uF(h,vF(h,r,Z,t,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(KE(),RE)[f.e[h]]),J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J* +J+R*R),1>D&&(D=1),R/=D,D=J/D,q=3*fa*R,J=3*fa*D,Z=y(M,m,-1,4,1),r=y(M,m,-1,4,1),Z[0]=ku(f.K[h]+q),r[0]=ku(f.N[h]-J),Z[1]=ku(f.K[o]+q),r[1]=ku(f.N[o]-J),Z[2]=ku(f.K[o]-q),r[2]=ku(f.N[o]+J),Z[3]=ku(f.K[h]-q),r[3]=ku(f.N[h]+J),o=g,h=Z,tF(o,!0),uF(o,KF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(TB(),$B));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(KE(),RE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];t=f.N[h];Z=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Z-L,R=r-t,D=Math.sqrt(J*J+R*R), +1>D&&(D=1),R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,dC);q=n*R;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(t-J))),O(N(Math.round(Z+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(t+J))),O(N(Math.round(Z-q))),O(N(Math.round(r+J))));T(g,$B);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(t)));Z=O(N(Math.round(Z)));r=O(N(Math.round(r)));U(g,o,h,Z,r);L=O(N(Math.round(fa*R)));t=O(N(Math.round(fa*D)));U(g,o+L,h-t,Z+L,r-t);U(g,o-L,h+t,Z-L,r+t);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-Z)/10*h,E=t-(t-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));CF(g,f.o.n);o=LF(f.o.o);J=f.f[j];h=ub;null!=J&&(h=J);J=lD(f.o.o,h);L=O(N(Math.round((L+Z)/2-J/2)));q=O(N(Math.round((t+r)/2+~~(o/2)-1)));T(g,dC);DF(g,h,L,q);T(g,$B);break;default:if(1==f.C[j]||3==f.C[j])q=fa*R,J=fa*D,E=y(M,m,-1,3,1),v=y(M,m,-1,3,1),E[0]=O(N(Math.round(Z+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(t))),E[2]=O(N(Math.round(Z- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,tF(o,!0),uF(o,KF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*R;J=fa*D;for(h=0;10>h;++h)v=L-(L-Z)/10*h,E=t-(t-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(t))),O(N(Math.round(Z))),O(N(Math.round(r))))}}D=y(kF,s,-1,f.u+1,1);R=y(M,m,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]= +D[o]/R[o]+n/R[o];CF(g,f.o.n);o=LF(f.o.o);J=y(nu,s,1,f.u+1,0);Z=y(M,m,-1,f.u+1,1);r=y(M,m,-1,f.u+1,1);n=y(MF,s,101,f.u+1,0);t=2;1!=f.o.C&&(t=O(N(IF(2*f.o.C))));for(j=1;j<=f.u;++j)h=NF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Z[j]=r[j]=lD(f.o.o,h),n[j]=OF(f,t,j,Z[j],Z[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Zb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<Wj(f.B[j])&&(v+=Wj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=lD(f.o.o,q),v=lD(f.o.o,h),Z[j]=q,r[j]=v,v=n[j]=OF(f,t,j,q,v,o,L),L=v.d+t+1,q=v.e+o+t,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(KE(),RE)[f.e[j]]),IC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(KE(),RE)[f.e[j]]):T(g,(TB(),$B)):T(g,(KE(),OE)[f.c[j]]),DF(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Z[j],v=r[j],L=O(N(IF(f.K[j]-q/2))),q=O(N(IF(f.N[j]+~~(o/2)-1))), +T(g,(TB(),dC)),DF(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(TB(),aC):(TB(),gC)),0<f.E&&106!=f.o.d&&(v=n[f.E],sF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(fa+1)*R,J=(fa+1)*D,E=y(M,m,-1,5,1),v=y(M,m,-1,5,1),E[0]=O(N(IF(f.K[h]+q))),E[1]=O(N(IF(f.K[o]+q))),v[0]=O(N(IF(f.N[h]-J))),v[1]=O(N(IF(f.N[o]-J))),E[3]=O(N(IF(f.K[h]-q))),E[2]=O(N(IF(f.K[o]-q))),v[3]=O(N(IF(f.N[h]+J))),v[2]=O(N(IF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,R=v,fa.o&&(tF(fa,!1),uF(fa,KF(fa,j,R,5,!0)))),106==f.o.d&&PF(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(TB(),aC));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],sF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(TB(),YB)),U(e,c-1,0,c-1,b-1)):(T(e,iC(ME)),U(e,c-1,0,c-1,b-1),T(e,ME),U(e,c-2,0,c-2,b-1),T(e,NE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(TB(),dC)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new vC(ac,0,13),a.X=new kD(a.U),null!=a.cb&&(d=lD(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(TB(),$B)),CF(e,a.U),DF(e,a.cb,c,b)));EF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function AF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,m,-1,9,1);n=y(M,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=ku(c+a*Math.sin(j)),n[f]=ku(d+a*Math.cos(j));f=e+1;b.o&&(tF(b,!1),uF(b,KF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=ku(c+(a-3)*Math.sin(j)),n[f]=ku(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function QF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,ME);IC(d,0,0,b,c);a.pb?(T(d,(TB(),YB)),c=14*(a.Z+a.T),sF(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,iC(ME)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,NE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)rF(a,d,b,1),rF(a,d,b,2);a.d=c;EF(a.Vb,a.Rb,0,0)}} +function xF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);wF(a,b,c+o-j,f,d-4-j-1,e,h)} +function RF(a,b,c){var d,e,f,g,j,h;SF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=TF(b);b=new qE(b,j,!0);e=l;for(d=1;5>=d;++d)e=UF(b,j);d=VF(WD(to(e.substr(0,3)),10)).b;g=VF(WD(to(e.substr(3,3)),10)).b;UF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=UF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new WF(a,f)}jF(a,1,d,1);jF(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new WF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",EE(a),!1;null!=a.j&&a.$&&XF(a.$,a.j,!0);null!=a.k&& +a.$&&XF(a.$,a.k,!1);j=YF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new ZF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];jF(a,1,j,0)}c&&EE(a);return!0}function qs(a,b){a.lb=!0;a.K=b}function JF(a,b){100>b&&(!TE[b]&&(TE[b]=new vC(ac,0,b)),!VE[b]&&hu(VE,b,new kD(TE[b])),a.n=TE[b],a.o=VE[b])} +function us(a,b){var c,d;if(0==b)return!1;gF(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:oF(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;$F(a,aG(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Lw("Cannot redo. Index is out of range.");if(!d.b.d)throw new Lw(dc); +d.b=d.b.d;$F(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Bv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=nc):(qs(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=bG(d),cG(a,d,!1,!0),null!=a.tb&&sE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Bv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=nc):(qs(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=bG(d),cG(a,d,!1,!0),null!=a.tb&&sE(a.tb,null));break;case 101:a.Mb&&dG(a.Mb);a.Mb=new eG(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new fG(a):a.Eb.hc.d.hb?gG(a.Eb.hc.d):hG(a.Eb);break;case 114:a.c&& +dG(a.c);a.c=new eG(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,iG(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=jG(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(kF,s,-1,4,1);lF(a.$,d);a.nb=!0;a.$=new ZE(a.$);d=ku(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;kG(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,lG(a.$,a.$.E),a.$.E=0,hF(a)):0<a.$.F&&(a.nb=!0,mG(a.$,a.$.F),a.$.F=0,hF(a));nG(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new aD;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new UC(c),$C(j,g),g.d=c,mB(g.e,a);iA(a,j);a.F=j}oG(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(dG(a.p),a.p=null);0==a.$.E&&(a.p=new eG(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,hF(a)),18==a.e&&(d=Ao((rs(),ss).hc.b.pb,ih),pG(a.$,a.$.E,d),hF(a)),nG(a.$))}EE(a);return!0} +function Nr(a){var b,c,d;d=cF(a);c=l;if(a.Gb){var e,f,g;g=bu([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)jG(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(qG(g[1][0],3)+qG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+rG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+rG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new sG(a,a.gb,a.vb)),c=rG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function tG(a,b,c,d){var e;e=c;var f=d,g,j;(g=uG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=qF(a,!0)),a.x):(!a.w&&(a.w=qF(a,!1)),a.w),oG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=vG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=GF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",EE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",EE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=us(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)lG(a.$,a.$.E),a.$.E=0,hF(a);else{if(106==a.d)return!0;if(108==a.d)wG(a.$,a.$.E,0),hF(a);else if(157==a.d)wG(a.$,a.$.E,1),hF(a);else if(158==a.d)wG(a.$,a.$.E,-1),hF(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):hF(a);else if(206<=a.d&&229>=a.d)a.P=2,xG(a.$),hF(a);else if(230==a.d)a.P=3,hF(a);else if(233<=a.d&&262>a.d)yG(a.$,!1),hF(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;pG(a.$,a.$.E,Ao(a.Eb.f.hc.b.pb,ih));a.$.n=!0;hF(a)}else if(105==a.d)zG(a.$),hF(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Ao((rs(),ss).hc.b.pb,ih),1>d.length&&(d=Tc),pG(a.$,a.$.E, +d)),hF(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,xG(a.$),hF(a);else if(0<a.$.F)if(104==a.d)mG(a.$,a.$.F),a.$.F=0,hF(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])qs(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;lG(d,c);d.b[c]=0}a.$.F=0;hF(a)}else if(201==a.d)AG(a.$,a.$.F),hF(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),hF(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,hF(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,hF(a);else if(206<=a.d&&229>=a.d)a.P=2,xG(a.$),hF(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Ao(a.Eb.f.hc.b.pb,ih);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;hF(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new pF(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(BG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,xG(a.$)):300<a.d?(BG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Ao((rs(),ss).hc.b.pb,ih),1>d.length&&(d=Tc),pG(a.$,1,d))):230==a.d?CG(a,null,!0):233<=a.d&&262>a.d?(BG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,yG(a.$,!0)):ID();hF(a)}else e=!1;e&&(nG(a.$),a.mb=!1,a.ob=!1,a.nb=!0,EE(a))}return e} +function DG(a,b,c,d){var e,f;if(a.A||!a.ib||uG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=EG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)lG(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],W(b,0),mG(b,e),0<EG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){qs(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;W(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<EG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;qs(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else 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if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];lG(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)BG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], 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e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function xG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])ZI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,ZI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){qs(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[WI(a,a.E,a.H[a.E][d])],2<d||1!=b){qs(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(kF,s,-1,2,1);XI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)BG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)BG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)BG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)IG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[WI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[WI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(IF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(IF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;IG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(IF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(IF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(IG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(IF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(IF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(IG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(IF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(IF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(lG(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&YI(a,j);-1<n&&(a.E=n)} +function ZI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)BG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function YI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=EG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function WI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function $I(a,b,c){var d,e,f,g;e=sh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Tu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Tu(c[d])&&!Hu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Nu(c[d],e)&&(b[d]=g,c[d]=sh,++f);if(f==a.u)break}return g==a.u} +function mF(a){var b,c,d;b=y(kF,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{lF(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;nF(a)}} +function lF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function wG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=aJ(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&qs(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?qs(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?qs(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?qs(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:qs(a.o,"Charge change not possible on the halogen !");break;case 18:qs(a.o, +"Use X button to change charge on the X atom !")}} +function YF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&lG(a,c);mF(a);qs(a.o,"Smaller part(s) removed !");return 1} +function EG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function JG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];nG(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),nG(a));4==a.t[d]&&(a.t[d]=1)}} +function VI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function kG(a){var b;bJ(a);b=a.t.length;a.L=y(M,m,-1,b,1);a.O=y(M,m,-1,b,1);nF(a);nG(a)} +function BG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,m,-1,c,1),pI(a.c,b,a.c.length),a.c=b,b=y(M,m,-1,c,1),pI(a.B,b,a.B.length),a.B=b,b=y(M,m,-1,c,1),pI(a.y,b,a.y.length),a.y=b,b=y(M,m,-1,c,1),pI(a.e,b,a.e.length),a.e=b,b=y(nu,s,1,c,0),pI(a.d,b,a.d.length),a.d=b,b=y(nu,s,1,c,0),pI(a.p,b,a.p.length),a.p=b,b=y(kF,s,-1,c,1),pI(a.K,b,a.K.length),a.K=b,b=y(kF,s,-1,c,1),pI(a.N,b,a.N.length),a.N=b,b=bu([c,7]),pI(a.H,b,a.H.length),a.H=b,c=y(M,m,-1,c,1),pI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function OF(a,b,c,d,e,f,g){var j;j=O(N(IF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(IF(a.N[c]-~~(f/2))));return new SA(j-1-b,a-b,e+1+2*b,f+2*b)} +function IG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,m,-1,b,1),pI(a.I,c,a.I.length),a.I=c,c=y(M,m,-1,b,1),pI(a.J,c,a.J.length),a.J=c,c=y(M,m,-1,b,1),pI(a.t,c,a.t.length),a.t=c,c=y(M,m,-1,b,1),pI(a.C,c,a.C.length),a.C=c,c=y(M,m,-1,b,1),pI(a.L,c,a.L.length),a.L=c,c=y(M,m,-1,b,1),pI(a.O,c,a.O.length),a.O=c,b=y(nu,s,1,b,0),pI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function rG(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(KE(),aa);j+="JME 2013-10-12 "+new DI+"\n \n";j+=qG(a.u,3)+qG(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=OG(0.055999999999999994*(a.K[e]-c),10,4)+OG(0.055999999999999994*(g-a.N[e]),10,4)+OG(0,10,4);h=NF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+qG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=qG(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:cJ(a,e)&&(g=2),c=qG(a.I[e],3)+qG(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=qG(a.J[e],3)+qG(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=qG(a.J[e],3)+qG(a.I[e],3)),j+=c+qG(g,3)+qG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+qG(e,4)+qG(a.B[e],4)+aa);return j+"M END\n"} +function QG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,R,tb,Z,L,fa,Lc,tg,yb,Wd,Xd,Yd,Za,Mc;r=y(M,m,-1,a.u+10,1);q=y(M,m,-1,a.u+10,1);n=y(M,m,-1,a.u+1,1);o=y(M,m,-1,7,1);yb=y(M,m,-1,a.u+1,1);v=y(dJ,s,-1,a.u+1,2);D=y(dJ,s,-1,a.v+1,2);fa=0;if(0==a.u)return l;YF(a,!0);tg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){tg=!1;break}if(a.o.t&&tg){eJ(a);JG(a);fJ(a,D);gJ(a,v,D);var Kb,Dd,rf,fc,Ke,Ed,Fd,ib,gK,de,w,ya,sn,tn,At,xf,Qa,un,vn,Pc,wn;Kb=y(M,m,-1,a.u+1,1);Dd=y(M,m,-1,a.u+1,1);ib=y(hJ,s,-1,a.u+1,3);var Bt=a.u,xn, +Kh,Ct,Fg,Yj,Re,yf;Yj=y(hJ,s,-1,Bt+2,3);Re=y(M,m,-1,100,1);yf=5;Fg=0;Re[0]=3;Yj[1]=uh;Yj[2]=vh;Ct=2;if(!(3>Bt))for(;yf<Re[Fg]*Re[Fg];){Kh=0;for(xn=!0;xn&&Kh<=Fg&&yf>=Re[Kh]*Re[Kh];)0==yf%Re[Kh]?xn=!1:++Kh;if(xn){Yj[++Ct]=Qu(yf);if(Ct>=Bt)break;Fg<Re.length-1&&(++Fg,Re[Fg]=yf)}yf+=2}for(w=1;w<=a.u;++w){for(ya=vn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(vn*=a.i[ya]);un=a.c[w];18==un&&(wn=a.p[w],Ed=wn.charCodeAt(0)-65+1,Fd=0,1<wn.length&&(Fd=wn.charCodeAt(1)-97),0>Ed&&(Ed=0),0>Fd&&(Fd=0),un=28*Ed+Fd); +xf=0;-2>a.B[w]?xf=1:-2==a.B[w]?xf=2:-1==a.B[w]?xf=3:1==a.B[w]?xf=4:2==a.B[w]?xf=5:2<a.B[w]&&(xf=6);Pc=1;ib[w]=Qu(vn);Pc*=126;ib[w]=Lu(ib[w],Qu(a.y[w]*Pc));Pc*=7;ib[w]=Lu(ib[w],Qu(xf*Pc));Pc*=7;ib[w]=Lu(ib[w],Qu(un*Pc));Pc*=783;ib[w]=Lu(ib[w],Qu(a.A[w]*Pc))}for(Ke=0;!$I(a,Kb,ib);){At=!1;for(w=1;w<=a.u;++w)Kb[w]!=Dd[w]&&(Dd[w]=Kb[w],At=!0);if(At){for(w=1;w<=a.u;++w){ib[w]=th;for(ya=1;ya<=a.A[w];++ya)ib[w]=Uu(ib[w],Yj[Kb[a.H[w][ya]]])}Ke=0}else if(0<Ke){for(w=1;w<=a.u;++w)ib[w]=th;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Kb[w]==Kb[ya]){ib[w]=uh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=th;for(ya=1;ya<=a.A[w];++ya)rf=a.H[w][ya],ib[w]=Uu(ib[w],Qu(a.c[rf]*a.i[WI(a,w,rf)]))}Ke=1}$I(a,Kb,ib);for(w=1;w<=a.u;++w)ib[w]=Qu(Dd[w]*a.u+Kb[w])}for(w=1;w<=a.u;++w)Dd[w]=Kb[w];for(Qa=1;Qa<=a.u;++Qa)for(w=1;w<=a.u;++w)if(Dd[w]==Qa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Qa];a.B[w]=a.B[Qa];a.K[w]=a.K[Qa];a.N[w]=a.N[Qa];a.A[w]=a.A[Qa];a.c[Qa]=a.c[0];a.B[Qa]=a.B[0]; 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if(1==L)yb[o[1]]=c,c=o[1],a.b[c]=++Mc;else{n[++Z]=c;e=0;for(t=1;t<=L;++t)if(h=WI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=L;++t)if(h=WI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Mc}}yb=y(M,m,-1,a.u+1,1);b=y(M,m,-1,a.u+1,1);R=y(dJ,s,-1,a.u+1,2);Wd=y(dJ,s,-1,a.u+1,2);f=Mc=Z=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(yb[c]=f);b[++Mc]=c;for(a.b[c]=0;;){L=e=0;tb=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Z)break a;Wd[c]=!0;c=n[Z--]}else break}f=c;c=e;1<L&&(n[++Z]=f,R[e]=!0)}Xd=y(M,m,-1,a.v+1,1);Yd=y(M,m,-1,a.u+1,1);if(a.o.Pb){var iK=yb,tO=fa,Dt,jK,Lh,Se,Et,Ft,Oa,Zj,Gt;Lh=y(M,m,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Lh[b[Oa]]=Oa;Et=y(dJ,s,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)Dt=b[Oa],jK=iK[Dt],Se=WI(a,Dt,jK),0!=Se&&(iJ(a,Se,Lh,Xd,D),Et[Se]=!0);for(Oa=1;Oa<=a.v;++Oa)Et[Oa]||iJ(a,Oa,Lh,Xd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Ft=Gt=0;for(Zj=1;Zj<=a.A[Oa];++Zj){Se=WI(a,Oa,a.H[Oa][Zj]);if(5==a.i[Se])continue a;1==a.t[Se]&&0!=jJ(a,Se,Oa)&&++Gt;2==a.t[Se]&&(Ft=a.H[Oa][Zj])}if(0!=Gt)if(0<Ft){var ka=a,lK=Oa,zf=Lh,bd=Yd,uc=void 0,$j=void 0,Qc=void 0,Te=void 0,Rc=void 0,yn=void 0,zn=void 0,An=void 0,ee=void 0,cd=void 0,dd=void 0, +Ht=void 0,ak=void 0,fe=void 0,bk=void 0,Ue=void 0,ck=void 0,It=void 0,dk=void 0,Ve=void 0,mK=void 0,Af=void 0,nK=void 0,Jt=void 0,ek=void 0,Bf=void 0,dd=1,$j=lK,uc=y(M,m,-1,ka.u+1,1);for(uc[1]=lK;;){Ht=!1;for(cd=1;cd<=ka.A[$j];++cd)if(Qc=ka.H[$j][cd],!(Qc==uc[1]||Qc==uc[dd-1]))if(Te=WI(ka,$j,Qc),2==ka.t[Te]&&5!=ka.i[Te]){$j=uc[++dd]=Qc;Ht=!0;break}if(!Ht)break}if(!(0==dd%2||2>ka.A[uc[dd]]||3<ka.A[uc[dd]])){Bf=uc[1];Rc=uc[~~((dd+1)/2)];ee=uc[dd];Af=Ve=Ue=fe=0;Jt=It=!1;for(cd=1;cd<=ka.A[Bf];++cd)Qc= +ka.H[Bf][cd],Te=WI(ka,Bf,Qc),1!=ka.t[Te]||5==ka.i[Te]||(0==fe?fe=Qc:Ue=Qc);0<zf[Ue]&&zf[fe]>zf[Ue]&&(yn=fe,fe=Ue,Ue=yn);ak=fe;0==fe&&(ak=Ue,It=!0);for(cd=1;cd<=ka.A[ee];++cd)Qc=ka.H[ee][cd],Te=WI(ka,ee,Qc),1!=ka.t[Te]||5==ka.i[Te]||(0==Ve?Ve=Qc:Af=Qc);0<zf[Af]&&zf[Ve]>zf[Af]&&(yn=Ve,Ve=Af,Af=yn);dk=Ve;0==Ve&&(dk=Af,Jt=!0);bk=jJ(ka,WI(ka,Bf,fe),Bf);ck=jJ(ka,WI(ka,Bf,Ue),Bf);mK=jJ(ka,WI(ka,ee,Ve),ee);nK=jJ(ka,WI(ka,ee,Af),ee);1<(0>bk+ck?-(bk+ck):bk+ck)||0!=mK||0!=nK?qs(ka.o,"Bad stereoinfo on allene !"): +(zn=ka.K[uc[dd-1]]-ka.K[ee],An=ka.N[uc[dd-1]]-ka.N[ee],ek=Math.sqrt(zn*zn+An*An),0.001>ek&&(ek=0.001),0<(ka.N[dk]-ka.N[uc[dd-1]])*(zn/ek)-(ka.K[dk]-ka.K[uc[dd-1]])*(An/ek)?bd[Rc]=1:bd[Rc]=-1,It&&(bd[Rc]*=-1),Jt&&(bd[Rc]*=-1),ak==fe&&0>bk&&(bd[Rc]*=-1),ak==Ue&&0>ck&&(bd[Rc]*=-1),zf[ak]>zf[dk]&&(bd[Rc]*=-1))}}else b:{var vc=a,wc=Oa,uO=iK,vO=Lh,wO=r,xO=q,yO=tO,Bn=Yd,Cn=void 0,ed=void 0,Kt=void 0,Mh=void 0,Ca=void 0,Nh=void 0,Hd=void 0,fk=void 0,ge=void 0,Tb=void 0,ia=void 0,Mb=void 0,We=void 0,Dn=void 0, +fd=void 0,oa=void 0,En=void 0,Mb=y(M,m,-1,4,1),Dn=y(M,m,-1,4,1),Oh=vc,he=wc,oK=vO,Lt=uO,pK=wO,qK=xO,zO=yO,Nb=Mb,gk=void 0,gd=void 0,Fn=void 0,Gn=void 0,Mt=void 0,hk=void 0,hk=-1;0<Lt[he]&&(Nb[++hk]=Lt[he]);for(gd=1;gd<=zO;++gd)pK[gd]==he&&(Nb[++hk]=qK[gd]),qK[gd]==he&&(Nb[++hk]=pK[gd]);for(gd=hk+1;gd<Oh.A[he];++gd){Mt=Oh.u+1;Fn=1;c:for(;Fn<=Oh.A[he];++Fn){gk=Oh.H[he][Fn];for(Gn=0;Gn<gd;++Gn)if(gk==Nb[Gn])continue c;oK[gk]<Mt&&(Mt=oK[gk],Nb[gd]=gk)}}0==Lt[he]&&0<Oh.y[he]?(Nb[3]=Nb[2],Nb[2]=Nb[1],Nb[1]= +Nb[0],Nb[0]=-1):0<Oh.y[he]&&(Nb[3]=Nb[2],Nb[2]=Nb[1],Nb[1]=-1);for(Ca=fk=Nh=Mh=En=Hd=Tb=0;4>Ca;++Ca)0>=Mb[Ca]||(Cn=WI(vc,wc,Mb[Ca]),Dn[Ca]=jJ(vc,Cn,wc),0<Dn[Ca]?(++Tb,En=Mb[Ca],Nh=Mb[Ca]):0>Dn[Ca]?(++Hd,Mh=Mb[Ca],Nh=Mb[Ca]):fk=Mb[Ca]);ge=Tb+Hd;oa=y(M,m,-1,4,1);fd=0;if(3==vc.A[wc]){if(1==Tb&&1==Hd||3==ge&&0<Tb&&0<Hd){qs(vc.o,"Error in C3H stereospecification !");break b}We=Mb[0];1==ge?We=Nh:2==ge&&(We=fk);ia=UI(vc,wc,We,Mb);oa[0]=Nh;oa[1]=-1;oa[2]=ia[2];oa[3]=ia[1];0<Tb?fd=1:fd=-1}else if(4==vc.A[wc])if(1== +ge)ia=UI(vc,wc,Nh,Mb),oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],0<Tb?fd=1:fd=-1;else{We=Mb[0];1<fk&&(We=fk);1==Tb?We=En:1==Hd&&(We=Mh);ia=UI(vc,wc,We,Mb);ed=y(M,m,-1,4,1);for(Ca=0;4>Ca;++Ca)Cn=WI(vc,wc,ia[Ca]),ed[Ca]=jJ(vc,Cn,wc);if(4==ge){if(0==Tb||0==Hd){qs(vc.o,"Error in C4 stereospecification !");break b}if(1==Tb||1==Hd)oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],fd=ed[0];else{for(Ca=0;4>Ca;++Ca)-1==ed[Ca]&&(ed[Ca]=0);ge=2}}else if(3==ge)if(3==Tb||3==Hd)oa[0]=ia[0],oa[1]=ia[3],oa[2]= +ia[2],oa[3]=ia[1],0<Tb?fd=-1:fd=1;else{1==Tb?Tb=Kt=1:Hd=Kt=-1;for(Ca=0;4>Ca;++Ca)ed[Ca]==Kt&&(ed[Ca]=0);ge=2}if(2==ge)if(1==Tb&&1==Hd)ia[1]==Mh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Mh&&(ia[2]=ia[3]),oa[0]=En,oa[1]=Mh,oa[2]=ia[2],oa[3]=ia[1],fd=1;else{if(ed[0]==ed[1]||ed[1]==ed[2]){qs(vc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ed[0]?(oa[0]=ia[0],oa[1]=ia[2],oa[2]=ia[1],oa[3]=ia[3]):(oa[0]=ia[1],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[0]);1<Tb?fd=1:fd=-1}}var $=oa,ik=Mb,ob=void 0;ik[0]==$[1]?(ob= +$[0],$[0]=$[1],$[1]=ob,ob=$[2],$[2]=$[3],$[3]=ob):ik[0]==$[2]?(ob=$[2],$[2]=$[0],$[0]=ob,ob=$[1],$[1]=$[3],$[3]=ob):ik[0]==$[3]&&(ob=$[3],$[3]=$[0],$[0]=ob,ob=$[1],$[1]=$[2],$[2]=ob);ik[1]==$[2]?(ob=$[1],$[1]=$[2],$[2]=ob,ob=$[2],$[2]=$[3],$[3]=ob):ik[1]==$[3]&&(ob=$[1],$[1]=$[3],$[3]=ob,ob=$[2],$[2]=$[3],$[3]=ob);oa[2]==Mb[2]?Bn[wc]=1:oa[2]==Mb[3]?Bn[wc]=-1:qs(vc.o,"Error in stereoprocessing ! - t30");Bn[wc]*=fd}}}Za=new oI;j=y(M,m,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t]; +R[c]&&(Za.b.b+=ua);0<yb[t]&&kJ(a,c,yb[c],Za,Xd);var Ph=v[c],Ob=void 0,jk=void 0,Qh=void 0,V=void 0,V=Tc,Ob=!1;0!=a.B[c]&&(Ob=!0);0!=Yd[c]&&(Ob=!0);Qh=-1;for(jk=1;jk<=a.z;++jk)if(a.r[jk][0]==c){Qh=a.r[jk][1];break}-1<Qh&&(Ob=!0);a.o.Ob&&0<a.e[c]&&(Ob=!0,Qh=1);switch(a.c[c]){case 2:V=Cb;break;case 3:Ph?V="c":V=Fb;break;case 4:Ph?(V=Lf,0<a.y[c]&&(Ob=!0)):V=kc;break;case 5:Ph?V="o":V=rc;break;case 7:Ph?(V="p",0<a.y[c]&&(Ob=!0)):V=tc;break;case 8:Ph?V=yg:V=Hc;break;case 13:Ph?V=Bg:V=Jc;Ob=!0;break;case 6:V= +Kc;Ob=!0;break;case 9:V=Vb;break;case 10:V=Jb;break;case 11:V=Eb;break;case 12:V=bc;break;case 1:V=Zb;Ob=!0;break;case 19:V=xc;Ob=!0;break;case 20:V=yc;Ob=!0;break;case 21:V=zc;Ob=!0;break;case 22:V=Ac;Ob=!0;break;case 18:Ob=!0,V=a.p[c],(H(V,wa)||H(V,$c)||H(V,wb))&&(Ob=!1)}Ob&&(V=Uc+V,1==Yd[c]?V+=vb:-1==Yd[c]&&(V+="@@"),1==a.y[c]?V+=Zb:1<a.y[c]&&(V+=Zb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<Wj(a.B[c])&&(V+=Wj(a.B[c]))),-1<Qh&&(V+=mb+Qh),V+=Xc);Kn(Za.b,V);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&kJ(a,r[E],q[E],Za,Xd),9<E&&(Za.b.b+="%"),Jn(Za,l+(new S(E)).b);Wd[c]&&(Za.b.b+=va)}return Za.b.b}function PG(a){a=new ZE(a);kG(a);return a} +function lG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)oF(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function mG(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&lG(a,c);0==a.A[d]&&lG(a,d)} +function eJ(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=WI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&lG(a,c)}}}function bJ(a){var b;b=a.c.length;a.H=bu([b,7]);a.A=y(M,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function gJ(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,m,-1,a.v+1,1);r=y(dJ,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[WI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(dJ,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(dJ,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:cJ(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(dJ,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function nF(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(IF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(IF((a.N[b]+a.N[c])/2)))}function fJ(a,b){var c;for(c=1;c<=a.v;++c)PF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function NF(a,b){var c;c=(KE(),QE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function cJ(a,b){return 2==a.t[b]?!0:!1}function PF(a,b,c){var d,e,f,g;g=1;a.b=y(M,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function zG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=bu([b+5,2]),pI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function iG(a){var b;a.z=0;a.s=0;QG(a);for(b=1;b<=a.u;++b)a.E=b,zG(a);a.E=0} +function jG(a){var b,c;b=y(kF,s,-1,4,1);lF(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function fF(a,b){var c,d,e,f,g,j,h,n;c=y(kF,s,-1,4,1);lF(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;lF(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function MG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function pG(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Uc)&&iI(c,Xc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Zb);g=Vj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Fw(c,d+1);try{a.o.z=WD(j,10)}catch(h){if(h=bj(h),A(h,125))a.o.z=0;else throw h;}a.E=b;zG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Fb)?3:H(d,Cb)?2:H(d,kc)?4:H(d,rc)?5:H(d,tc)?7:H(d,Hc)?8:H(d,Vb)?9:H(d,Jb)?10:H(d,Eb)?11:H(d,bc)?12:H(d,Zb)?1:H(d,Jc)?13:H(d,Kc)?6:H(d,xc)?19:H(d,yc)?20:H(d,zc)?21:H(d,Ac)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=UH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=UH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=UH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=UH(c,g++);for(;45==e;)--d,e=UH(c,g++)}a.B[b]=d}}} +function XF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new rE(b);try{for(;b.k=kE(b,b.b),b.k<b.j;)d=VF(WD(nE(b),10)).b,c=e=VF(WD(nE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=bj(f),A(f,125))Hn(f);else throw f;}}function kJ(a,b,c,d,e){b=WI(a,b,c);5!=a.i[b]&&cJ(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),Kn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Wc)} +function AG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,qs(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:qs(a.o,"Stereomarking allowed only on single and double bonds!")} +function iJ(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=WI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=WI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=WI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=WI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))qs(a.o,"Not unique E/Z geometry !");else{j=WI(a,b,e);f=WI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=WI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function aJ(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=WI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(cJ(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function jJ(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function nG(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=aJ(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function pF(a){TI(this);this.o=a;this.z=this.v=this.u=0} +function WF(a,b){var c,d,e,f,g,j,h;pF.call(this,a);f=l;j=TF(b);if(null!=j){h=new qE(b,j,!0);for(e=1;4>=e;++e)f=UF(h,j);g=VF(WD(to(f.substr(0,3)),10)).b;c=VF(WD(to(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)BG(this),f=UF(h,j),this.K[e]=(new fI(cI(to(f.substr(0,10))))).b,this.N[e]=-(new fI(cI(to(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=to(f.substr(31,d-31)),pG(this,e,d),62<=f.length&&(f=to(f.substr(60,3)),0<f.length&&(f=VF(WD(f,10)).b,0<f&&(this.E=e,a.z=f,zG(this),this.E=0)));for(e=1;e<=c;++e)IG(this), +f=UF(h,j),this.I[e]=VF(WD(to(f.substr(0,3)),10)).b,this.J[e]=VF(WD(to(f.substr(3,3)),10)).b,g=VF(WD(to(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=VF(WD(to(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);bJ(this);MG(this);mF(this);for(kG(this);(h.k=kE(h,h.b),h.k<h.j)&&!(null==(f=nE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new pE(f);nE(g);nE(g);j=VF(WD(nE(g),10)).b; +for(e=1;e<=j;++e)c=VF(WD(nE(g),10)).b,this.B[c]=VF(WD(nE(g),10)).b}if(0==f.indexOf("M APO")){g=new pE(f);nE(g);nE(g);j=VF(WD(nE(g),10)).b;for(e=1;e<=j;++e)c=VF(WD(nE(g),10)).b,f=VF(WD(nE(g),10)).b,this.E=c,W(this,0),pG(this,this.u,xc+f),this.E=0}}eJ(this);kG(this)}} +function TG(a,b){var c,d,e,f,g;pF.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));iI(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new pE(b);d=VF(WD(nE(f),10)).b;e=VF(WD(nE(f),10)).b;for(c=1;c<=d;++c)g=nE(f),BG(this),pG(this,this.u,g),this.K[c]=(new fI(cI(nE(f)))).b,this.N[c]=-(new fI(cI(nE(f)))).b;for(c=1;c<=e;++c)if(IG(this),this.I[c]=VF(WD(nE(f),10)).b,this.J[c]=VF(WD(nE(f),10)).b,this.t[c]=VF(WD(nE(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;bJ(this);MG(this);mF(this)}catch(j){j=bj(j);if(A(j,125)){j.Ic();this.u=0;return}throw j;}eJ(this);kG(this)}} +function ZF(a,b,c){var d,e,f;pF.call(this,a);f=y(M,m,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(BG(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))IG(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;kG(this);mF(this)} +function sG(a,b,c){var d,e,f,g,j;pF.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(M,m,-1,this.u+1,1);this.B=y(M,m,-1,this.u+1,1);this.y=y(M,m,-1,this.u+1,1);this.e=y(M,m,-1,this.u+1,1);this.d=y(nu,s,1,this.u+1,0);this.K=y(kF,s,-1,this.u+1,1);this.N=y(kF,s,-1,this.u+1,1);this.p=y(nu,s,1,this.u+1,0);this.I=y(M,m,-1,this.v+1,1);this.J=y(M,m,-1,this.v+1,1);this.t=y(M,m,-1,this.v+1,1);this.f=y(nu,s,1,this.v+1,0);this.C=y(M,m,-1,this.v+1,1);this.r=bu([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}kG(this);mF(this)} +function ZE(a){var b;TI(this);this.o=a.o;this.u=a.u;this.v=a.v;this.z=a.z;this.c=y(M,m,-1,this.u+1,1);pI(a.c,this.c,this.u+1);this.B=y(M,m,-1,this.u+1,1);pI(a.B,this.B,this.u+1);this.y=y(M,m,-1,this.u+1,1);pI(a.y,this.y,this.u+1);this.e=y(M,m,-1,this.u+1,1);pI(a.e,this.e,this.u+1);this.d=y(nu,s,1,this.u+1,0);pI(a.d,this.d,this.u+1);this.K=y(kF,s,-1,this.u+1,1);pI(a.K,this.K,this.u+1);this.N=y(kF,s,-1,this.u+1,1);pI(a.N,this.N,this.u+1);this.p=y(nu,s,1,this.u+1,0);pI(a.p,this.p,this.u+1);this.I=y(M, +m,-1,this.v+1,1);pI(a.I,this.I,this.v+1);this.J=y(M,m,-1,this.v+1,1);pI(a.J,this.J,this.v+1);this.t=y(M,m,-1,this.v+1,1);pI(a.t,this.t,this.v+1);this.f=y(nu,s,1,this.v+1,0);pI(a.f,this.f,this.v+1);this.C=y(M,m,-1,this.v+1,1);pI(a.C,this.C,this.v+1);this.r=bu([this.z+1,2]);for(b=1;b<=this.z;++b)this.r[b][0]=a.r[b][0],this.r[b][1]=a.r[b][1];this.k=a.k} +function OG(a,b,c){var d,e,f;if(0==c)return qG(ku(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=O(N(IF(a*Math.pow(10,c))))/Math.pow(10,c);e=l+(new fI(a)).b;d=uo(e,vo(46));0>d&&(e+=Xa,d=uo(e,vo(46)));f=e.length;for(a=1;a<=c-f+d+1;++a)e+=bb;if(0==b)return e;e.length>b&&(e=ub);c=l;for(a=1;a<=b-e.length;++a)c+=ba;return c+e}function TF(a){var b;b=new qE(a,aa,!0);if(4<jE(b))return aa;b=new qE(a,qh,!0);return 4<jE(b)?qh:null} +function qG(a,b){var c,d,e;d=l+(new S(a)).b;d.length>b&&(d=ub);e=l;for(c=1;c<=b-d.length;++c)e+=ba;return e+d}function UF(a,b){for(var c,d;a.k=kE(a,a.b),a.k<a.j;){d=nE(a);if(H(d,b))return ba;for(nE(a);;)if(c=d.charCodeAt(d.length-1),124==c||10==c||13==c){if(d=d.substr(0,d.length-1-0),0==d.length)return ba}else break;return d}return null}u(569,1,{141:1},pF,WF,TG,ZF,sG,ZE);_.b=null;_.i=null;_.k=0;_.n=!1;_.o=null;_.q=!1;_.s=0;_.u=0;_.v=0;_.w=0;_.x=!1;_.z=0;_.D=!1;_.E=0;_.F=0;_.G=0;_.M=0;_.P=0; +function rs(){rs=x;ss=new pD(Zb)} +function eG(a,b){var c;rs();var d;NI.call(this);this.d=new NB("Help");new NB("Home");this.e=b;P(this,(KE(),ME));this.hc&&FC(this.hc.d,!1);CC(this,!1);d=pA(b);if(1==a)this.f||(this.f=new 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204:Y(b,h+c,g+~~(a.Y/2),h+a.Y-c,g+~~(a.Y/2));Y(b,h+c,g+~~(a.Y/2)-3,h+a.Y-c,g+~~(a.Y/2)-3);Y(b,h+c,g+~~(a.Y/2)+3,h+a.Y-c,g+~~(a.Y/2)+3);break;case 205:Y(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));Y(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));Y(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:hD(a,b,h,g+2,3);break;case 207:hD(a,b,h,g,4);break; +case 208:hD(a,b,h,g,5);break;case 209:hD(a,b,h,g,1);break;case 210:hD(a,b,h,g,6);break;case 211:hD(a,b,h,g,7);break;case 212:hD(a,b,h,g,8);break;case 213:fD(a,b,h,g,"FG"),a.F=new PA(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Rb||1201!=f)&&null!=wC[d]&&gD(a,b,h,g,uC[d],wC[d])} +function iD(a){var b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,X(d,sC),AA(d,0,0,c,b),a.ob?(X(d,(Lz(),Qz)),$C(d,-1,0,c,b-1)):(X(d,tC),Y(d,0,0,c-1-2,0),X(d,aA(sC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),jD(d,a.X),X(d,(Lz(),Sz)),-1!=a.J.toLowerCase().indexOf(fe)&&X(d,Tz),kD(d,a.J,10,15),lD(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function mD(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;X(d,sC);AA(d,0,0,c,b);a.ob?(X(d,(Lz(),Qz)),Y(d,0,b-1,c,b-1),e=nD*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,tC),Y(d,0,0,0,b-1),Y(d,0,nD*a.Y,b-1,nD*a.Y),X(d,aA(sC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=nD+2;++b)ZC(a,d,1,b);lD(a.Ub,a.Q,0,2*a.Y+a.S)}} +function oD(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;X(e,a.t);AA(e,0,0,c,b);d=a.db?(WA(),ZA):(WA(),aB);if((WA(),XA)==(WA(),XA))d==ZA?e.a=l:e.a=ug;d=new jz(a.eb);(e.n=d)&&d&&(e.b='stroke-width="'+d.e+fa);for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=da=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,da=3;f.w&&(UC(f),RC(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(pD(13*f.n.B*j)));qD(f.n,j);f.n.A&&(X(g,(Lz(),Sz)),$C(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(X(g,(qC(),xC)[f.d[j]]),h=g,r=K(f.J[j]-o/2),V=K(f.M[j]-o/2),L=u=o,aD(h,!0),bD(h,cD(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(X(g,(qC(),xC)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.J[h]+q),r[0]=K(f.M[h]-J),V[1]=K(f.J[o]+q),r[1]=K(f.M[o]-J),V[2]=K(f.J[o]-q),r[2]=K(f.M[o]+J),V[3]=K(f.J[h]-q),r[3]=K(f.M[h]+J),o=g,h=V,aD(o,!0),bD(o,rD(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){X(g,(Lz(),Sz));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&X(g,(qC(),xC)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.s[j]){case 2:10<=f.B[j]&&X(g,Wz);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,Sz);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));jD(g,f.n.k);o=sD(f.n.n);J=f.e[j];h=qb;null!=J&&(h=J);J=dB(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,Wz);kD(g,h,L,q);X(g,Sz);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,aD(o,!0),bD(o,rD(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(SC,m,-1,f.t+1,1);Q=y(I,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];jD(g,f.n.k); +o=sD(f.n.n);J=y(gs,m,1,f.t+1,0);V=y(I,s,-1,f.t+1,1);r=y(I,s,-1,f.t+1,1);n=y(tD,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(pD(2*f.n.B))));for(j=1;j<=f.t;++j)h=uD(f,j),(null==h||1>h.length)&&(h=wa),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=dB(f.n.n,h),n[j]=vD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],E=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=Ub,1<f.x[j]&& +(tb+=f.x[j])),v=l,0!=f.A[j]&&(1<Tj(f.A[j])&&(v+=Tj(f.A[j])),0<f.A[j]?v+=xa:v+=Ca),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=dB(f.n.n,q),v=dB(f.n.n,h),V[j]=q,r[j]=v,v=n[j]=vD(f,u,j,q,v,o,L),L=v.c+u+1,q=v.d+o+u,X(g,f.n.t),-1==f.j&&0!=f.d[j]&&X(g,(qC(),xC)[f.d[j]]),AA(g,v.c,v.d,v.b,v.a),1==f.j?0!=f.d[j]?X(g,(qC(),xC)[f.d[j]]):X(g,(Lz(),Sz)):X(g,(qC(),uC)[f.b[j]]),kD(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],v=r[j],L=N(M(pD(f.J[j]-q/2))),q=N(M(pD(f.M[j]+~~(o/2)-1))),X(g,(Lz(),Wz)),kD(g,ba+f.q[h][1], +L+v,q);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Lz(),Tz):(Lz(),Zz)),0<f.D&&106!=f.n.c&&(v=n[f.D],$C(g,v.c,v.d,v.b,v.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(pD(f.J[h]+q))),E[1]=N(M(pD(f.J[o]+q))),v[0]=N(M(pD(f.M[h]-J))),v[1]=N(M(pD(f.M[o]-J))),E[3]=N(M(pD(f.J[h]-q))),E[2]=N(M(pD(f.J[o]-q))),v[3]=N(M(pD(f.M[h]+J))),v[2]=N(M(pD(f.M[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.n.c&&(da= +g,j=E,Q=v,da.n&&(aD(da,!1),bD(da,rD(da,j,Q,5,!0)))),106==f.n.c&&wD(f,f.H[f.E],f.I[f.E]))){da=0;for(j=1;j<=f.t;++j)0<f.a[j]&&++da;if(da>~~(f.t/2))for(j=1;j<=f.t;++j)0<f.a[j]?f.a[j]=0:f.a[j]=1;X(g,(Lz(),Tz));for(j=1;j<=f.t;++j)0<f.a[j]&&(v=n[j],$C(g,v.c,v.d,v.b,v.a))}}}a.z||(a.ob?(X(e,(Lz(),Qz)),Y(e,c-1,0,c-1,b-1)):(X(e,aA(sC)),Y(e,c-1,0,c-1,b-1),X(e,sC),Y(e,c-2,0,c-2,b-1),X(e,tC),Y(e,c-3,0,c-3,b-1)));a.Fb&&(d=~~((c-48)/2),X(e,(Lz(),Wz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new nA(Vb,0,13),a.W=new cB(a.T),null!=a.bb&&(d=dB(a.W,a.bb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Lz(),Sz)),jD(e,a.T),kD(e,a.bb,c,b)));lD(a.Ub,a.cb,a.Y,2*a.Y+a.S)}} +function hD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Y/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.n&&(aD(b,!1),bD(b,rD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function xD(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;X(d,sC);AA(d,0,0,b,c);a.ob?(X(d,(Lz(),Qz)),c=14*(a.Y+a.S),$C(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,aA(sC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,tC),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)ZC(a,d,b,1),ZC(a,d,b,2);a.c=c;lD(a.Ub,a.Qb,0,0)}} +function eD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);dD(a,b,c+o-j,f,d-4-j-1,e,h)} +function yD(a,b,c){var d,e,f,g,j,h;zD(a,c);if(0==b.indexOf("$RXN")){a.Fb=!0;a.jb=!0;j=AD(b);b=new kC(b,j,!0);e=l;for(d=1;5>=d;++d)e=BD(b,j);d=CD(QB(Wn(e.substr(0,3)),10)).a;g=CD(QB(Wn(e.substr(3,3)),10)).a;BD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=BD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.fb[++a.ub]=new DD(a,f)}RC(a,1,d,1);RC(a,d+1,d+g,3)}else{a.Fb=!1;a.Z=new DD(a,b);if(!a.Z||0==a.Z.t)return a.kb=!0,a.J="ERROR - problems in reading/processing MOL input",OC(a),!1;null!=a.i&&a.Z&&ED(a.Z,a.i,!0);null!=a.j&& +a.Z&&ED(a.Z,a.j,!1);j=FD(a.Z,!1);if(1==j)a.fb[++a.ub]=a.Z;else{a.jb=!0;for(e=1;e<=j;++e)a.fb[++a.ub]=new GD(a,a.Z,e)}a.e=1;a.Z=a.fb[a.e];RC(a,1,j,0)}c&&OC(a);return!0}function yq(a,b){a.kb=!0;a.J=b}function qD(a,b){100>b&&(!zC[b]&&(zC[b]=new nA(Vb,0,b)),!BC[b]&&bs(BC,b,new cB(zC[b])),a.k=zC[b],a.n=BC[b])} +function Cq(a,b){var c,d;if(0==b)return!1;NC(a);c=a.c;a.c=b;if(300>=b)switch(a.nb=!0,a.lb=!0,b){case 102:WC(a);break;case 110:a.mb=!0;a.c=c;a.$.a!=a.$.b&&a.$.a.b!=a.$.b?a.f&&(++a.ub,a.e=a.ub,a.f=!1):(a.kb=!0,a.J="No more undo");if(!(a.$.a!=a.$.b&&a.$.a.b!=a.$.b))break;HD(a,ID(a.$));a.mb=!0;break;case 111:a.c=c;if(a.$.a.c)a.f&&(++a.ub,a.e=a.ub,a.f=!1);else{a.kb=!0;a.J="No more redo";break}if(!a.$.a.c)break;d=a.$;if(!d.a.c)throw new Su("Cannot redo. Index is out of range.");if(!d.a.c)throw new Su(Yb); +d.a=d.a.c;HD(a,d.a.a);a.mb=!0;break;case 152:a.c=c;d=a.Hb;d.a<d.c-1?(++d.a,d=It(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(yq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=JD(d),KD(a,d,!1,!0),null!=a.sb&&mC(a.sb,null));break;case 151:a.c=c;d=a.Hb;0<d.a?(--d.a,d=It(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(yq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=JD(d),KD(a,d,!1,!0),null!=a.sb&&mC(a.sb,null));break;case 101:a.Lb&&LD(a.Lb);a.Lb=new MD(1,a);a.c=c;break;case 107:!a.Db?a.Db=new ND(a):a.Db.gc.c.$?OD(a.Db.gc.c):PD(a.Db);break;case 114:a.b&& +LD(a.b);a.b=new MD(0,a);a.c=c;break;case 103:a.mb=!0;a.pb=!0;a.c=c;break;case 105:a.mb=!0;a.q&&a.gb&&(a.gb=!1,QD(a.Z),a.c=c);a.y=1;break;case 109:a.c=c;d=RD(a.Z);if(2==d){a.kb=!0;a.J="Copying the agent not possible !";break}d=y(SC,m,-1,4,1);TC(a.Z,d);a.mb=!0;a.Z=new FC(a.Z);d=K(~~((a.C.b-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;SD(a.Z);a.fb[++a.ub]=a.Z;a.e=a.ub;break;case 104:0<a.Z.D?(a.mb=!0,TD(a.Z,a.Z.D),a.Z.D=0,PC(a)):0<a.Z.E&&(a.mb=!0,UD(a.Z,a.Z.E),a.Z.E=0,PC(a));VD(a.Z);break;case 213:a.c= +c;if(!a.E){var e,f,g,j;j=new TA;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new MA(c),SA(j,g),g.c=c,ez(g.d,a);cy(a,j);a.E=j}WD(a.E.a,a,a.F.a,a.F.b)}else{a.lb=!0;a.nb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(LD(a.o),a.o=null);0==a.Z.D&&(a.o=new MD(2,a));a.d=18;break;case 1301:a.d=19;break;case 1302:a.d= +20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.mb=!0,a.d!=a.Z.b[a.Z.D]&&18!=a.d&&(a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,PC(a)),18==a.d&&(d=bo((zq(),Aq).gc.a.gb,Xg),XD(a.Z,a.Z.D,d),PC(a)),VD(a.Z))}OC(a);return!0} +function vq(a){var b,c,d;d=JC(a);c=l;if(a.Fb){var e,f,g;g=Wr([4,a.ub+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.ub;++b)RD(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(YD(g[1][0],3)+YD(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+ZD(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+ZD(a.fb[g[3][b]],d)}else 1<a.ub&&(a.Z=new $D(a,a.fb,a.ub)),c=ZD(a.Z,d),1<a.ub&&(a.Z=a.fb[a.e]);return c} +function aE(a,b,c,d){var e;e=c;var f=d,g,j;(g=bE(b),j=0!=(b.e&2),g||j)?(g=a.Fb?(!a.w&&(a.w=YC(a,!0)),a.w):(!a.v&&(a.v=YC(a,!1)),a.v),WD(g.a,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.kb=!1;a.Sb=c-a.Y;a.Tb=d-(2*a.Y+a.S);a.kb=!0;a.J=l;a.gb=cE(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;14>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=nD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Mb=!0,a.kb=!0,a.J="Next ring will be added as spiro",OC(a),!0; +if(113==d)if(a.Ib)a.kb=!0,a.J="Move one atom",OC(a);else return!0;if(!a.Rb&&1201==d||!a.Cb&&107==d||!a.Ob&&201==d||!a.jb&&103==d||!a.tb&&!a.q&&105==d||!a.Fb&&109==d||214==d)return!1;e=Cq(a,d)}else{if(d>a.C.a-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)TD(a.Z,a.Z.D),a.Z.D=0,PC(a);else{if(106==a.c)return!0;if(108==a.c)dE(a.Z,a.Z.D,0),PC(a);else if(157==a.c)dE(a.Z,a.Z.D,1),PC(a);else if(158==a.c)dE(a.Z,a.Z.D,-1),PC(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O= +1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.i[1]=a.Z.t,a.Z.i[0]=a.Z.D,a.Z.E=0):PC(a);else if(206<=a.c&&229>=a.c)a.O=2,eE(a.Z),PC(a);else if(230==a.c)a.O=3,PC(a);else if(233<=a.c&&262>a.c)fE(a.Z,!1),PC(a),a.O=3;else if(107==a.c){if(a.Db.b)return!0;XD(a.Z,a.Z.D,bo(a.Db.e.gc.a.gb,Xg));a.Z.k=!0;PC(a)}else if(105==a.c)gE(a.Z),PC(a);else if(113!=a.c)if(300<a.c){if(a.d!=a.Z.b[a.Z.D]||18==a.d)a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=bo((zq(),Aq).gc.a.gb,Xg),1>d.length&&(d=Oc),XD(a.Z,a.Z.D, +d)),PC(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,eE(a.Z),PC(a);else if(0<a.Z.E)if(104==a.c)UD(a.Z,a.Z.E),a.Z.E=0,PC(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.a[d.H[c]]&&0<d.a[d.I[c]])yq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;TD(d,c);d.a[c]=0}a.Z.E=0;PC(a)}else if(201==a.c)hE(a.Z,a.Z.E),PC(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),PC(a),a.Z.B[a.Z.E]= +0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,PC(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,PC(a);else if(206<=a.c&&229>=a.c)a.O=2,eE(a.Z),PC(a);else if(107==a.c){if(!a.Db.b)return!0;d=bo(a.Db.e.gc.a.gb,Xg);a.Z.s[a.Z.E]=9;a.Z.e[a.Z.E]=d;PC(a)}else 105==a.c?(a.kb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.ub||a.pb){if(201>=a.c)return!1;++a.ub;a.e=a.ub;a.fb[a.ub]=new XC(a);a.Z=a.fb[a.ub];a.pb=!1;202<=a.c&&204>=a.c||205==a.c?(iE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D= +1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.i[0]=1,a.Z.i[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,eE(a.Z)):300<a.c?(iE(a.Z),a.Z.b[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=bo((zq(),Aq).gc.a.gb,Xg),1>d.length&&(d=Oc),XD(a.Z,1,d))):230==a.c?jE(a,null,!0):233<=a.c&&262>a.c?(iE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,fE(a.Z,!0)):CB();PC(a)}else e=!1;e&&(VD(a.Z),a.lb=!1,a.nb=!1,a.mb=!0,OC(a))}return e} +function kE(a,b,c,d){var e,f;if(a.z||!a.hb||bE(b))return!0;a.kb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Sb;f=d-a.Tb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,j,h,n,o,r,q;b.D=0;b.J[0]=e;b.M[0]=f;g=lE(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.i[b.v];n=b.i[b.v-1];j=b.J[g]-b.J[n];h=b.M[g]-b.M[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.J[n];q=f-b.M[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.v)TD(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.i[0]]&&(o=b.G[b.i[0]][1],o==b.i[1]&&(o=b.G[b.i[0]][2]),j=b.J[b.i[0]]-b.J[o],h=b.M[b.i[0]]-b.M[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.J[o],q=f-b.M[o],e=q*j-r*h,r=b.J[b.i[1]]-b.J[o],q=b.M[b.i[1]]-b.M[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.i[0],Z(b,0),UD(b,e),0<lE(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){yq(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;Z(b,N(M(Math.round(h))));b.i[b.v]=b.t;0<lE(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;yq(b.n,e+l)}else j=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(j/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(113==a.c&&0<a.Z.D)a.ib||(a.ib= +!0),b=a.Z,0<b.D&&(e=b.D,b.J[e]=c,b.M[e]=d);else if(cE(b)||bE(b))MC(a.Z,e),a.O=5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=y(SC,m,-1,4,1);TC(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.b-b.n.Y&&0<h&&h<b.n.C.a-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;NC(a);a.mb=!0;OC(a);a.Sb=c;a.Tb=d;return!0} +function mE(a,b,c,d){var e,f,g;if(!(a.z&&null==a.rb||bE(b))){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.ub;++b){e=a.fb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((qC(),yC)?350:170)+1,q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.t;++q)n=j-e.J[q],o=h-e.M[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;nE(a,a.fb[b].D);113==a.c&&0>e&&(g=!1,a.fb[b].E=0);break a}else if(nE(a,0),0<a.fb[b].D||0<a.fb[b].E)a.fb[b].D= 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e,f,g,j,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];j=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j)?(g=a.J[b]-a.J[e],j=a.M[b]-a.M[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.J[e]+h*g-c*j,d[1]=a.M[e]+c*g+h*j):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,j=a.M[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*j/h)} +function eE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.n.c){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])GG(a,j,f,h);else if(!a.n.gb&&!a.n.Mb)n=a.D,Z(a,0),a.D=a.t,GG(a,j,f,h);else{a.n.Mb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){yq(a.n,"ERROR - cannot add aromatic spiro ring 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+a.J[c],a.M[a.t]=a.M[c])):(d==j-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)iE(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)pE(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[DG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[DG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(I,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(pD((a.J[b]+a.J[e])/2))),a.N[c]=N(M(pD((a.M[b]+a.M[e])/ +2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-j;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;pE(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=N(M(pD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=N(M(pD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(pE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=N(M(pD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(pD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(pE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=N(M(pD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(pD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-j;for(f=a.t;f>d;--f)if(0< +h[f]&&(TD(a,f),3==a.b[h[f]])){o=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(o+=a.s[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.s[c]=1}0<a.D&&FG(a,j);-1<n&&(a.D=n)} +function GG(a,b,c,d){var e,f,g,j,h,n;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;n=a.M[a.D]+d*e;for(g=1;g<=b;++g)iE(a),j=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.M[a.t]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function FG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=lE(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function DG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function HG(a,b,c){var d,e,f,g;e=hh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Zs(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Zs(c[d])&&!As(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Ts(c[d],e)&&(b[d]=g,c[d]=hh,++f);if(f==a.t)break}return g==a.t} +function UC(a){var b,c,d;b=y(SC,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{TC(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;VC(a)}} +function TC(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function dE(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=IG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&yq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?yq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?yq(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?yq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:yq(a.n,"Charge change not possible on the halogen !");break;case 18:yq(a.n, +"Use X button to change charge on the X atom !")}} +function FD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(I,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&TD(a,c);UC(a);yq(a.n,"Smaller part(s) removed !");return 1} +function lE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function qE(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];VD(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),VD(a));4==a.s[d]&&(a.s[d]=1)}} +function CG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function SD(a){var b;JG(a);b=a.s.length;a.K=y(I,s,-1,b,1);a.N=y(I,s,-1,b,1);VC(a);VD(a)} +function iE(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(I,s,-1,c,1),WF(a.b,b,a.b.length),a.b=b,b=y(I,s,-1,c,1),WF(a.A,b,a.A.length),a.A=b,b=y(I,s,-1,c,1),WF(a.x,b,a.x.length),a.x=b,b=y(I,s,-1,c,1),WF(a.d,b,a.d.length),a.d=b,b=y(gs,m,1,c,0),WF(a.c,b,a.c.length),a.c=b,b=y(gs,m,1,c,0),WF(a.o,b,a.o.length),a.o=b,b=y(SC,m,-1,c,1),WF(a.J,b,a.J.length),a.J=b,b=y(SC,m,-1,c,1),WF(a.M,b,a.M.length),a.M=b,b=Wr([c,7]),WF(a.G,b,a.G.length),a.G=b,c=y(I,s,-1,c,1),WF(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function vD(a,b,c,d,e,f,g){var j;j=N(M(pD(a.J[c]-d/2)));g||(j-=e-d);a=N(M(pD(a.M[c]-~~(f/2))));return new My(j-1-b,a-b,e+1+2*b,f+2*b)} +function pE(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(I,s,-1,b,1),WF(a.H,c,a.H.length),a.H=c,c=y(I,s,-1,b,1),WF(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),WF(a.s,c,a.s.length),a.s=c,c=y(I,s,-1,b,1),WF(a.B,c,a.B.length),a.B=c,c=y(I,s,-1,b,1),WF(a.K,c,a.K.length),a.K=c,c=y(I,s,-1,b,1),WF(a.N,c,a.N.length),a.N=c,b=y(gs,m,1,b,0),WF(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function ZD(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(qC(),aa);j+="JME 2013-10-12 "+new jG+"\n \n";j+=YD(a.t,3)+YD(a.u,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=vE(0.055999999999999994*(a.J[e]-c),10,4)+vE(0.055999999999999994*(g-a.M[e]),10,4)+vE(0,10,4);h=uD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+YD(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=YD(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:KG(a,e)&&(g=2),c=YD(a.H[e],3)+YD(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=YD(a.I[e],3)+YD(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=YD(a.I[e],3)+YD(a.H[e],3)),j+=c+YD(g,3)+YD(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+="M CHG 1"+YD(e,4)+YD(a.A[e],4)+aa);return j+"M END\n"} +function xE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,V,L,da,Ec,cg,yb,Md,Nd,Od,pb,Fc;r=y(I,s,-1,a.t+10,1);q=y(I,s,-1,a.t+10,1);n=y(I,s,-1,a.t+1,1);o=y(I,s,-1,7,1);yb=y(I,s,-1,a.t+1,1);v=y(LG,m,-1,a.t+1,2);D=y(LG,m,-1,a.u+1,2);da=0;if(0==a.t)return l;FD(a,!0);cg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){cg=!1;break}if(a.n.s&&cg){MG(a);qE(a);NG(a,D);OG(a,v,D);var Fb,qd,ff,ac,we,rd,sd,gb,KH,Td,w,ya,Em,Fm,Es,mf,Oa,Gm,Hm,Ic,Im;Fb=y(I,s,-1,a.t+1,1);qd=y(I,s,-1,a.t+1,1);gb=y(PG,m,-1,a.t+1,3);var Fs=a.t,Jm, +ph,Gs,og,Bj,Ee,nf;Bj=y(PG,m,-1,Fs+2,3);Ee=y(I,s,-1,100,1);nf=5;og=0;Ee[0]=3;Bj[1]=jh;Bj[2]=kh;Gs=2;if(!(3>Fs))for(;nf<Ee[og]*Ee[og];){ph=0;for(Jm=!0;Jm&&ph<=og&&nf>=Ee[ph]*Ee[ph];)0==nf%Ee[ph]?Jm=!1:++ph;if(Jm){Bj[++Gs]=Ws(nf);if(Gs>=Fs)break;og<Ee.length-1&&(++og,Ee[og]=nf)}nf+=2}for(w=1;w<=a.t;++w){for(ya=Hm=1;ya<=a.u;++ya)(a.H[ya]==w||a.I[ya]==w)&&(Hm*=a.f[ya]);Gm=a.b[w];18==Gm&&(Im=a.o[w],rd=Im.charCodeAt(0)-65+1,sd=0,1<Im.length&&(sd=Im.charCodeAt(1)-97),0>rd&&(rd=0),0>sd&&(sd=0),Gm=28*rd+sd); +mf=0;-2>a.A[w]?mf=1:-2==a.A[w]?mf=2:-1==a.A[w]?mf=3:1==a.A[w]?mf=4:2==a.A[w]?mf=5:2<a.A[w]&&(mf=6);Ic=1;gb[w]=Ws(Hm);Ic*=126;gb[w]=Rs(gb[w],Ws(a.x[w]*Ic));Ic*=7;gb[w]=Rs(gb[w],Ws(mf*Ic));Ic*=7;gb[w]=Rs(gb[w],Ws(Gm*Ic));Ic*=783;gb[w]=Rs(gb[w],Ws(a.z[w]*Ic))}for(we=0;!HG(a,Fb,gb);){Es=!1;for(w=1;w<=a.t;++w)Fb[w]!=qd[w]&&(qd[w]=Fb[w],Es=!0);if(Es){for(w=1;w<=a.t;++w){gb[w]=ih;for(ya=1;ya<=a.z[w];++ya)gb[w]=$s(gb[w],Bj[Fb[a.G[w][ya]]])}we=0}else if(0<we){for(w=1;w<=a.t;++w)gb[w]=ih;w=1;a:for(;w<=a.t- +1;++w)for(ya=w+1;ya<=a.t;++ya)if(Fb[w]==Fb[ya]){gb[w]=jh;break a}}else{for(w=1;w<=a.t;++w){gb[w]=ih;for(ya=1;ya<=a.z[w];++ya)ff=a.G[w][ya],gb[w]=$s(gb[w],Ws(a.b[ff]*a.f[DG(a,w,ff)]))}we=1}HG(a,Fb,gb);for(w=1;w<=a.t;++w)gb[w]=Ws(qd[w]*a.t+Fb[w])}for(w=1;w<=a.t;++w)qd[w]=Fb[w];for(Oa=1;Oa<=a.t;++Oa)for(w=1;w<=a.t;++w)if(qd[w]==Oa){a.b[0]=a.b[w];a.A[0]=a.A[w];a.J[0]=a.J[w];a.M[0]=a.M[w];a.z[0]=a.z[w];a.b[w]=a.b[Oa];a.A[w]=a.A[Oa];a.J[w]=a.J[Oa];a.M[w]=a.M[Oa];a.z[w]=a.z[Oa];a.b[Oa]=a.b[0];a.A[Oa]=a.A[0]; +a.J[Oa]=a.J[0];a.M[Oa]=a.M[0];a.z[Oa]=a.z[0];qd[w]=qd[Oa];qd[Oa]=Oa;a.o[0]=a.o[w];a.o[w]=a.o[Oa];a.o[Oa]=a.o[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.c[0]=a.c[w];a.c[w]=a.c[Oa];a.c[Oa]=a.c[0];a.x[0]=a.x[w];a.x[w]=a.x[Oa];a.x[Oa]=a.x[0];break}for(w=1;w<=a.y;++w)a.q[w][0]=Fb[a.q[w][0]];for(w=1;w<=a.u;++w)a.H[w]=Fb[a.H[w]],a.I[w]=Fb[a.I[w]],a.H[w]>a.I[w]&&(Td=a.H[w],a.H[w]=a.I[w],a.I[w]=Td,1==a.B[w]?a.B[w]=3:2==a.B[w]?a.B[w]=4:3==a.B[w]?a.B[w]=1:4==a.B[w]&&(a.B[w]=2));for(w=1;w<a.u;++w){Fm=Em= +a.t;ac=0;for(ya=w;ya<=a.u;++ya)a.H[ya]<Em?(Em=a.H[ya],Fm=a.I[ya],ac=ya):a.H[ya]==Em&&a.I[ya]<Fm&&(Fm=a.I[ya],ac=ya);Td=a.H[w];a.H[w]=a.H[ac];a.H[ac]=Td;Td=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Td;Td=a.s[w];a.s[w]=a.s[ac];a.s[ac]=Td;Td=a.B[w];a.B[w]=a.B[ac];a.B[ac]=Td;KH=a.e[w];a.e[w]=a.e[ac];a.e[ac]=KH}SD(a);VD(a);NG(a,D);OG(a,v,D)}else{NG(a,D);a.f=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(I,s,-1,a.t+1,1);Fc=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=yb[c]){Ec=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Fc==a.t)break;c=n[V--]}else if(1==L)yb[o[1]]=c,c=o[1],a.a[c]=++Fc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=DG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=DG(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.a[e]=++Fc}}yb=y(I,s,-1,a.t+1,1);b=y(I,s,-1,a.t+1,1);Q=y(LG,m,-1,a.t+1,2);Md=y(LG,m,-1,a.t+1,2);f=Fc=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(yb[c]=f);b[++Fc]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(E=1;E<=da;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Md[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Nd=y(I,s,-1,a.u+1,1);Od=y(I,s,-1,a.t+1,1);if(a.n.Ob){var MH=yb,NL=da,Hs,NH,qh,Fe,Is,Js,Ma,Cj,Ks;qh=y(I,s,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)qh[b[Ma]]=Ma;Is=y(LG,m,-1, +a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Hs=b[Ma],NH=MH[Hs],Fe=DG(a,Hs,NH),0!=Fe&&(QG(a,Fe,qh,Nd,D),Is[Fe]=!0);for(Ma=1;Ma<=a.u;++Ma)Is[Ma]||QG(a,Ma,qh,Nd,D);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Js=Ks=0;for(Cj=1;Cj<=a.z[Ma];++Cj){Fe=DG(a,Ma,a.G[Ma][Cj]);if(5==a.f[Fe])continue a;1==a.s[Fe]&&0!=RG(a,Fe,Ma)&&++Ks;2==a.s[Fe]&&(Js=a.G[Ma][Cj])}if(0!=Ks)if(0<Js){var ia=a,PH=Ma,of=qh,Vc=Od,lc=void 0,Dj=void 0,Jc=void 0,Ge=void 0,Kc=void 0,Km=void 0,Lm=void 0,Mm=void 0,Ud=void 0,Wc=void 0,Xc=void 0, +Ls=void 0,Ej=void 0,Vd=void 0,Fj=void 0,He=void 0,Gj=void 0,Ms=void 0,Hj=void 0,Ie=void 0,QH=void 0,pf=void 0,RH=void 0,Ns=void 0,Ij=void 0,qf=void 0,Xc=1,Dj=PH,lc=y(I,s,-1,ia.t+1,1);for(lc[1]=PH;;){Ls=!1;for(Wc=1;Wc<=ia.z[Dj];++Wc)if(Jc=ia.G[Dj][Wc],!(Jc==lc[1]||Jc==lc[Xc-1]))if(Ge=DG(ia,Dj,Jc),2==ia.s[Ge]&&5!=ia.f[Ge]){Dj=lc[++Xc]=Jc;Ls=!0;break}if(!Ls)break}if(!(0==Xc%2||2>ia.z[lc[Xc]]||3<ia.z[lc[Xc]])){qf=lc[1];Kc=lc[~~((Xc+1)/2)];Ud=lc[Xc];pf=Ie=He=Vd=0;Ns=Ms=!1;for(Wc=1;Wc<=ia.z[qf];++Wc)Jc= +ia.G[qf][Wc],Ge=DG(ia,qf,Jc),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Vd?Vd=Jc:He=Jc);0<of[He]&&of[Vd]>of[He]&&(Km=Vd,Vd=He,He=Km);Ej=Vd;0==Vd&&(Ej=He,Ms=!0);for(Wc=1;Wc<=ia.z[Ud];++Wc)Jc=ia.G[Ud][Wc],Ge=DG(ia,Ud,Jc),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Ie?Ie=Jc:pf=Jc);0<of[pf]&&of[Ie]>of[pf]&&(Km=Ie,Ie=pf,pf=Km);Hj=Ie;0==Ie&&(Hj=pf,Ns=!0);Fj=RG(ia,DG(ia,qf,Vd),qf);Gj=RG(ia,DG(ia,qf,He),qf);QH=RG(ia,DG(ia,Ud,Ie),Ud);RH=RG(ia,DG(ia,Ud,pf),Ud);1<(0>Fj+Gj?-(Fj+Gj):Fj+Gj)||0!=QH||0!=RH?yq(ia.n,"Bad stereoinfo on allene !"): +(Lm=ia.J[lc[Xc-1]]-ia.J[Ud],Mm=ia.M[lc[Xc-1]]-ia.M[Ud],Ij=Math.sqrt(Lm*Lm+Mm*Mm),0.001>Ij&&(Ij=0.001),0<(ia.M[Hj]-ia.M[lc[Xc-1]])*(Lm/Ij)-(ia.J[Hj]-ia.J[lc[Xc-1]])*(Mm/Ij)?Vc[Kc]=1:Vc[Kc]=-1,Ms&&(Vc[Kc]*=-1),Ns&&(Vc[Kc]*=-1),Ej==Vd&&0>Fj&&(Vc[Kc]*=-1),Ej==He&&0>Gj&&(Vc[Kc]*=-1),of[Ej]>of[Hj]&&(Vc[Kc]*=-1))}}else b:{var mc=a,nc=Ma,OL=MH,PL=qh,QL=r,RL=q,SL=NL,Nm=Od,Om=void 0,Yc=void 0,Os=void 0,rh=void 0,Ba=void 0,sh=void 0,ud=void 0,Jj=void 0,Wd=void 0,Qb=void 0,ga=void 0,Hb=void 0,Je=void 0,Pm=void 0, +Zc=void 0,pa=void 0,Qm=void 0,Hb=y(I,s,-1,4,1),Pm=y(I,s,-1,4,1),th=mc,Xd=nc,SH=PL,Ps=OL,TH=QL,UH=RL,TL=SL,Ib=Hb,Kj=void 0,$c=void 0,Rm=void 0,Sm=void 0,Qs=void 0,Lj=void 0,Lj=-1;0<Ps[Xd]&&(Ib[++Lj]=Ps[Xd]);for($c=1;$c<=TL;++$c)TH[$c]==Xd&&(Ib[++Lj]=UH[$c]),UH[$c]==Xd&&(Ib[++Lj]=TH[$c]);for($c=Lj+1;$c<th.z[Xd];++$c){Qs=th.t+1;Rm=1;c:for(;Rm<=th.z[Xd];++Rm){Kj=th.G[Xd][Rm];for(Sm=0;Sm<$c;++Sm)if(Kj==Ib[Sm])continue c;SH[Kj]<Qs&&(Qs=SH[Kj],Ib[$c]=Kj)}}0==Ps[Xd]&&0<th.x[Xd]?(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]= +Ib[0],Ib[0]=-1):0<th.x[Xd]&&(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]=-1);for(Ba=Jj=sh=rh=Qm=ud=Qb=0;4>Ba;++Ba)0>=Hb[Ba]||(Om=DG(mc,nc,Hb[Ba]),Pm[Ba]=RG(mc,Om,nc),0<Pm[Ba]?(++Qb,Qm=Hb[Ba],sh=Hb[Ba]):0>Pm[Ba]?(++ud,rh=Hb[Ba],sh=Hb[Ba]):Jj=Hb[Ba]);Wd=Qb+ud;pa=y(I,s,-1,4,1);Zc=0;if(3==mc.z[nc]){if(1==Qb&&1==ud||3==Wd&&0<Qb&&0<ud){yq(mc.n,"Error in C3H stereospecification !");break b}Je=Hb[0];1==Wd?Je=sh:2==Wd&&(Je=Jj);ga=BG(mc,nc,Je,Hb);pa[0]=sh;pa[1]=-1;pa[2]=ga[2];pa[3]=ga[1];0<Qb?Zc=1:Zc=-1}else if(4==mc.z[nc])if(1== +Wd)ga=BG(mc,nc,sh,Hb),pa[0]=ga[0],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[1],0<Qb?Zc=1:Zc=-1;else{Je=Hb[0];1<Jj&&(Je=Jj);1==Qb?Je=Qm:1==ud&&(Je=rh);ga=BG(mc,nc,Je,Hb);Yc=y(I,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Om=DG(mc,nc,ga[Ba]),Yc[Ba]=RG(mc,Om,nc);if(4==Wd){if(0==Qb||0==ud){yq(mc.n,"Error in C4 stereospecification !");break b}if(1==Qb||1==ud)pa[0]=ga[0],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[1],Zc=Yc[0];else{for(Ba=0;4>Ba;++Ba)-1==Yc[Ba]&&(Yc[Ba]=0);Wd=2}}else if(3==Wd)if(3==Qb||3==ud)pa[0]=ga[0],pa[1]=ga[3],pa[2]= +ga[2],pa[3]=ga[1],0<Qb?Zc=-1:Zc=1;else{1==Qb?Qb=Os=1:ud=Os=-1;for(Ba=0;4>Ba;++Ba)Yc[Ba]==Os&&(Yc[Ba]=0);Wd=2}if(2==Wd)if(1==Qb&&1==ud)ga[1]==rh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==rh&&(ga[2]=ga[3]),pa[0]=Qm,pa[1]=rh,pa[2]=ga[2],pa[3]=ga[1],Zc=1;else{if(Yc[0]==Yc[1]||Yc[1]==Yc[2]){yq(mc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Yc[0]?(pa[0]=ga[0],pa[1]=ga[2],pa[2]=ga[1],pa[3]=ga[3]):(pa[0]=ga[1],pa[1]=ga[3],pa[2]=ga[2],pa[3]=ga[0]);1<Qb?Zc=1:Zc=-1}}var W=pa,Mj=Hb,rb=void 0;Mj[0]==W[1]?(rb= +W[0],W[0]=W[1],W[1]=rb,rb=W[2],W[2]=W[3],W[3]=rb):Mj[0]==W[2]?(rb=W[2],W[2]=W[0],W[0]=rb,rb=W[1],W[1]=W[3],W[3]=rb):Mj[0]==W[3]&&(rb=W[3],W[3]=W[0],W[0]=rb,rb=W[1],W[1]=W[2],W[2]=rb);Mj[1]==W[2]?(rb=W[1],W[1]=W[2],W[2]=rb,rb=W[2],W[2]=W[3],W[3]=rb):Mj[1]==W[3]&&(rb=W[1],W[1]=W[3],W[3]=rb,rb=W[2],W[2]=W[3],W[3]=rb);pa[2]==Hb[2]?Nm[nc]=1:pa[2]==Hb[3]?Nm[nc]=-1:yq(mc.n,"Error in stereoprocessing ! - t30");Nm[nc]*=Zc}}}pb=new VF;j=y(I,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u]; +Q[c]&&ln(pb.a,ua);0<yb[u]&&SG(a,c,yb[c],pb,Nd);var uh=v[c],Jb=void 0,Nj=void 0,vh=void 0,T=void 0,T=Oc,Jb=!1;0!=a.A[c]&&(Jb=!0);0!=Od[c]&&(Jb=!0);vh=-1;for(Nj=1;Nj<=a.y;++Nj)if(a.q[Nj][0]==c){vh=a.q[Nj][1];break}-1<vh&&(Jb=!0);a.n.Nb&&0<a.d[c]&&(Jb=!0,vh=1);switch(a.b[c]){case 2:T=zb;break;case 3:uh?T="c":T=Cb;break;case 4:uh?(T=Af,0<a.x[c]&&(Jb=!0)):T=ec;break;case 5:uh?T="o":T=oc;break;case 7:uh?(T="p",0<a.x[c]&&(Jb=!0)):T=qc;break;case 8:uh?T=mg:T=Bc;break;case 13:uh?T=qg:T=Dc;Jb=!0;break;case 6:T= +Gc;Jb=!0;break;case 9:T=Pb;break;case 10:T=Kb;break;case 11:T=Bb;break;case 12:T=Wb;break;case 1:T=Ub;Jb=!0;break;case 19:T=rc;Jb=!0;break;case 20:T=sc;Jb=!0;break;case 21:T=tc;Jb=!0;break;case 22:T=uc;Jb=!0;break;case 18:Jb=!0,T=a.o[c],(G(T,wa)||G(T,ad)||G(T,ub))&&(Jb=!1)}Jb&&(T=Pc+T,1==Od[c]?T+=sb:-1==Od[c]&&(T+="@@"),1==a.x[c]?T+=Ub:1<a.x[c]&&(T+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=xa:T+=Ca,1<Tj(a.A[c])&&(T+=Tj(a.A[c]))),-1<vh&&(T+=jb+vh),T+=Sc);ln(pb.a,T);for(E=1;E<=da;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&SG(a,r[E],q[E],pb,Nd),9<E&&ln(pb.a,"%"),mn(pb,l+(new S(E)).a);Md[c]&&ln(pb.a,va)}return $n(pb.a)}function wE(a){a=new FC(a);SD(a);return a} +function TD(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)WC(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function UD(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.e[e]=a.e[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&TD(a,c);0==a.z[d]&&TD(a,d)} +function MG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=DG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&TD(a,c)}}}function JG(a){var b;b=a.b.length;a.G=Wr([b,7]);a.z=y(I,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function OG(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(I,s,-1,a.u+1,1);r=y(LG,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[DG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(ub)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(LG,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= +a.H[h];g=a.I[h];e=y(LG,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]="#8"),4==a.b[f]&&(a.b[f]=18,a.o[f]="#7"),8==a.b[f]&&(a.b[f]=18,a.o[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:KG(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j], +g=a.I[j],r[f]&&r[g])){d=y(LG,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function VC(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(pD((a.J[b]+a.J[c])/2))),a.N[d]=N(M(pD((a.M[b]+a.M[c])/2)))}function NG(a,b){var c;for(c=1;c<=a.u;++c)wD(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0} +function uD(a,b){var c;c=(qC(),wC)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function KG(a,b){return 2==a.s[b]?!0:!1}function wD(a,b,c){var d,e,f,g;g=1;a.a=y(I,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function gE(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Wr([b+5,2]),WF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function QD(a){var b;a.y=0;a.r=0;xE(a);for(b=1;b<=a.t;++b)a.D=b,gE(a);a.D=0} +function RD(a){var b,c;b=y(SC,m,-1,4,1);TC(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function MC(a,b){var c,d,e,f,g,j,h,n;c=y(SC,m,-1,4,1);TC(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;TC(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function tE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function XD(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Pc)&&PF(c,Sc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(lb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(jb);e=c.indexOf(Ub);g=Sj(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=Nu(c,d+1);try{a.n.y=QB(j,10)}catch(h){if(h=Mi(h),A(h,78))a.n.y=0;else throw h;}a.D=b;gE(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=G(d,Cb)?3:G(d,zb)?2:G(d,ec)?4:G(d,oc)?5:G(d,qc)?7:G(d,Bc)?8:G(d,Pb)?9:G(d,Kb)?10:G(d,Bb)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Dc)?13:G(d,Gc)?6:G(d,rc)?19:G(d,sc)?20:G(d,tc)?21:G(d,uc)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=OF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=OF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=OF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=OF(c,g++);for(;45==e;)--d,e=OF(c,g++)}a.A[b]=d}}} +function ED(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new lC(b);try{for(;b.j=eC(b,b.a),b.j<b.i;)d=CD(QB(hC(b),10)).a,c=e=CD(QB(hC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Mi(f),A(f,78))jn(f);else throw f;}}function SG(a,b,c,d,e){b=DG(a,b,c);5!=a.f[b]&&KG(a,b)?ln(d.a,nb):3==a.s[b]?ln(d.a,la):9==a.s[b]?(e=qb,a=a.e[b],null!=a&&(e=a),ln(d.a,e)):1==e[b]?ln(d.a,Xa):-1==e[b]&&ln(d.a,Rc)} +function hE(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,yq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:yq(a.n,"Stereomarking allowed only on single and double bonds!")} +function QG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=DG(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=DG(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=DG(a,f,r);1==a.s[h]&&5!=a.f[h]&&0==d[h]&&(o=r);0==o&&(h=DG(a,f,j),1==a.s[h]&&5!=a.f[h]&&(o=j));if(!(0==b||0==o))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,u=(a.M[o]-a.M[e])*h-(a.J[o]-a.J[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))yq(a.n,"Not unique E/Z geometry !");else{j=DG(a,b,e);f=DG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.z[b];++n)if(g=a.G[b][n],g!=e&&(h=DG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function IG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=DG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(KG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function RG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function VD(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=IG(c,d);if(-1==e)c.x[d]=0;else{switch(c.b[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function XC(a){AG(this);this.n=a;this.y=this.u=this.t=0} +function DD(a,b){var c,d,e,f,g,j,h;XC.call(this,a);f=l;j=AD(b);if(null!=j){h=new kC(b,j,!0);for(e=1;4>=e;++e)f=BD(h,j);g=CD(QB(Wn(f.substr(0,3)),10)).a;c=CD(QB(Wn(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)iE(this),f=BD(h,j),this.J[e]=(new LF(IF(Wn(f.substr(0,10))))).a,this.M[e]=-(new LF(IF(Wn(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Wn(f.substr(31,d-31)),XD(this,e,d),62<=f.length&&(f=Wn(f.substr(60,3)),0<f.length&&(f=CD(QB(f,10)).a,0<f&&(this.D=e,a.y=f,gE(this),this.D=0)));for(e=1;e<=c;++e)pE(this), +f=BD(h,j),this.H[e]=CD(QB(Wn(f.substr(0,3)),10)).a,this.I[e]=CD(QB(Wn(f.substr(3,3)),10)).a,g=CD(QB(Wn(f.substr(6,3)),10)).a,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=CD(QB(Wn(f.substr(9,3)),10)).a),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);JG(this);tE(this);UC(this);for(SD(this);(h.j=eC(h,h.a),h.j<h.i)&&!(null==(f=hC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new jC(f);hC(g);hC(g);j=CD(QB(hC(g),10)).a; +for(e=1;e<=j;++e)c=CD(QB(hC(g),10)).a,this.A[c]=CD(QB(hC(g),10)).a}if(0==f.indexOf("M APO")){g=new jC(f);hC(g);hC(g);j=CD(QB(hC(g),10)).a;for(e=1;e<=j;++e)c=CD(QB(hC(g),10)).a,f=CD(QB(hC(g),10)).a,this.D=c,Z(this,0),XD(this,this.t,rc+f),this.D=0}}MG(this);SD(this)}} +function AE(a,b){var c,d,e,f,g;XC.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));PF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new jC(b);d=CD(QB(hC(f),10)).a;e=CD(QB(hC(f),10)).a;for(c=1;c<=d;++c)g=hC(f),iE(this),XD(this,this.t,g),this.J[c]=(new LF(IF(hC(f)))).a,this.M[c]=-(new LF(IF(hC(f)))).a;for(c=1;c<=e;++c)if(pE(this),this.H[c]=CD(QB(hC(f),10)).a,this.I[c]=CD(QB(hC(f),10)).a,this.s[c]=CD(QB(hC(f),10)).a,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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3:m=M(L(Math.round(Y)));h=M(L(Math.round(N)));P=M(L(Math.round(P)));o=M(L(Math.round(o)));Z(g,m,h,P,o);Y=M(L(Math.round(da*B)));N=M(L(Math.round(da*w)));Z(g,m+Y,h-N,P+Y,o-N);Z(g,m-Y,h+N,P-Y,o+N);break; -case 9:case 0:for(h=0;10>h;++h)H=Y-(Y-P)/10*h,K=N-(N-o)/10*h,Z(g,M(L(Math.round(H))),M(L(Math.round(K))),M(L(Math.round(H))),M(L(Math.round(K))));NF(g,f.n.k);m=TF(f.n.n);n=f.f[i];h=tb;null!=n&&(h=n);n=TB(f.n.n,h);Y=M(L(Math.round((Y+P)/2-n/2)));n=M(L(Math.round((N+o)/2+~~(m/2)-1)));X(g,MA);OF(g,h,Y,n);X(g,IA);break;default:if(1==f.B[i]||3==f.B[i])q=da*B,n=da*w,K=v(I,k,-1,3,1),H=v(I,k,-1,3,1),K[0]=M(L(Math.round(P+q))),H[0]=M(L(Math.round(o-n))),K[1]=M(L(Math.round(Y))),H[1]=M(L(Math.round(N))),K[2]= -M(L(Math.round(P-q))),H[2]=M(L(Math.round(o+n))),m=g,h=K,o=H,EF(m,!0),FF(m,SF(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=da*B;n=da*w;for(h=0;10>h;++h)H=Y-(Y-P)/10*h,K=N-(N-o)/10*h,m=h/10,Z(g,M(L(Math.round(H+q*m))),M(L(Math.round(K-n*m))),M(L(Math.round(H-q*m))),M(L(Math.round(K+n*m))))}else Z(g,M(L(Math.round(Y))),M(L(Math.round(N))),M(L(Math.round(P))),M(L(Math.round(o))))}}w=v(xF,r,-1,f.t+1,1);B=v(I,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++B[h],++B[m],w[h]=w[h]/ -B[h]+o/B[h],w[m]=w[m]/B[m]+l/B[m];NF(g,f.n.k);m=TF(f.n.n);N=v(lt,r,1,f.t+1,0);P=v(I,k,-1,f.t+1,1);o=v(I,k,-1,f.t+1,1);l=v(UF,r,98,f.t+1,0);for(i=1;i<=f.t;++i)h=VF(f,i),(null==h||1>h.length)&&(h=xa),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(N[i]=h,P[i]=o[i]=TB(f.n.n,h),l[i]=WF(f,i,P[i],P[i],m,!1)):(Y=w[i]<f.J[i],H=!0,1<B[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(H=!1),2<B[i]&&(H=!1),1==B[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(Y=!0),n=h,K=j,f.n.Fb&&0<f.x[i]&&(K+=Ub, -1<f.x[i]&&(K+=f.x[i])),q=j,0!=f.A[i]&&(1<Mj(f.A[i])&&(q+=Mj(f.A[i])),0<f.A[i]?q+=ya:q+=Ca),Y||!H?h=h+K+q+j:h=q+K+j+h,H||(n=h),N[i]=h,n=TB(f.n.n,n),q=TB(f.n.n,h),P[i]=n,o[i]=q,q=l[i]=WF(f,i,n,q,m,Y),Y=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(gF(),kF)[f.e[i]]),pB(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(gF(),kF)[f.e[i]]):X(g,(CA(),IA)):X(g,(gF(),xD)[f.c[i]]),OF(g,h,Y,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=P[i],q=o[i],Y=M(L(uE(f.J[i]-n/2))),n=M(L(uE(f.M[i]+~~(m/2)-1))),X(g,(CA(),MA)),OF(g, -ba+f.q[h][1],Y+q,n);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(CA(),JA):(CA(),OA)),0<f.D&&106!=f.n.c&&(q=l[f.D],DF(g,q.d,q.e,q.c,q.b)),0<f.E&&(h=f.H[f.E],m=f.I[f.E],n=f.J[m]-f.J[h],B=f.M[m]-f.M[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,q=(da+1)*B,n=(da+1)*w,K=v(I,k,-1,5,1),H=v(I,k,-1,5,1),K[0]=M(L(uE(f.J[h]+q))),K[1]=M(L(uE(f.J[m]+q))),H[0]=M(L(uE(f.M[h]-n))),H[1]=M(L(uE(f.M[m]-n))),K[3]=M(L(uE(f.J[h]-q))),K[2]=M(L(uE(f.J[m]-q))),H[3]=M(L(uE(f.M[h]+n))),H[2]=M(L(uE(f.M[m]+n))),K[4]=K[0],H[4]=H[0],106!= -f.n.c&&(da=g,i=K,B=H,da.o&&(EF(da,!1),FF(da,SF(da,i,B,5,!0)))),106==f.n.c&&XF(f,f.H[f.E],f.I[f.E]))){da=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++da;if(da>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(CA(),JA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],DF(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(CA(),HA)),Z(e,c-1,0,c-1,b-1)):(X(e,QA(HD)),Z(e,c-1,0,c-1,b-1),X(e,HD),Z(e,c-2,0,c-2,b-1),X(e,iF),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(CA(),MA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new cB(Vb,0,13),a.W=new SB(a.T),null!=a.bb&&(d=TB(a.W,a.bb),c=M(L(Math.round((c-d)/2))),b-=13,X(e,(CA(),IA)),NF(e,a.T),OF(e,a.bb,c,b)));PF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function LF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(I,k,-1,9,1);l=v(I,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.o&&(EF(b,!1),FF(b,SF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function YF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,HD);pB(d,0,0,b,c);a.nb?(X(d,(CA(),HA)),c=13*(a.Y+a.S),DF(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,QA(HD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,iF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)CF(a,d,b,1),CF(a,d,b,2);a.c=c;PF(a.Ob,a.Lb,0,0)}} -function IF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);HF(a,b,c+m-i,f,d-4-i-1,e,h)} -function ZF(a,b){var c,d,e,f,g,i,h;MD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=$F(b);h=new WC(b,g,!0);d=j;for(c=1;5>=c;++c)d=aG(h,g);c=qE(DC(Sn(d.substr(0,3)),10)).b;f=qE(DC(Sn(d.substr(3,3)),10)).b;aG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=aG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new bG(a,e)}wF(a,1,c,1);wF(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new bG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",gD(a),!1;null!=a.i&&a.Z&&BD(a.Z,a.i,!0);null!=a.j&& -a.Z&&BD(a.Z,a.j,!1);g=cG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new dG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];wF(a,1,g,0)}gD(a);return!0} -function eG(a,b){var c,d,e,f,g,i,h,l;MD(a);c=f=0;l=new WC(b,"|>",!0);e=-1<b.indexOf(rb);i=1;g=PC(l);a.tb=0;for(d=1;d<=g;++d)if(h=TC(l),Sn(h),!D(h,ah))if(D(h,rb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new QD(a,h);if(0==a.Z.t)return SD(a,"ERROR - problems in reading/processing molecule !"),pC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return SD(a,"ERROR - strange reaction - fixing !"),pC(),!1;if(3<i)return SD(a,"ERROR - strange reaction !"),pC(),!1;1<a.tb&&!e&&vD(a,xf);e&&!a.Bb&&vD(a,Yf);!e&&a.Bb&& -vD(a,Bf);e?(wF(a,1,f,1),wF(a,f+1,c-1,2),wF(a,c,a.tb,3)):wF(a,1,a.tb,0);gD(a);return!0}function tr(a,b){a.jb=!0;a.J=b} -function xr(a,b){var c,d;if(0==b)return!1;uF(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:ID(a);d=a.$;d.b=d.c;d.c.d=null;fG(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;gG(a,dF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new Ev("Cannot redo. Index is out of range."); -if(!d.b.d)throw new Ev(Yb);d.b=d.b.d;gG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(tr(a,cc+(a.Db.b+1)+fa+a.Db.d),d=wE(d),CD(a,d,!1),null!=a.rb&&YC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(tr(a,cc+(a.Db.b+1)+fa+a.Db.d),d=wE(d),CD(a,d,!1),null!=a.rb&&YC(a.rb,null));break;case 101:a.Gb&&YE(a.Gb);a.Gb=new hG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new iG(a):a.zb.ac.d.hb?jG(a.zb.ac.d): -FD(a.zb);break;case 113:a.b&&YE(a.b);a.b=new hG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,wD(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=kG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(xF,r,-1,4,1);yF(a.Z,d);a.lb=!0;a.Z=new nF(a.Z);d=J(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;RD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,lG(a.Z,a.Z.D),a.Z.D=0,vF(a)):0<a.Z.E&&(a.lb=!0,mG(a.Z,a.Z.E), -a.Z.E=0,vF(a));nG(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new IB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new BB(c),HB(i,g),g.d=c,Wz(g.e,a);Uy(a,i);a.E=i}oG(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(YE(a.o),a.o=null);0==a.Z.D&&(a.o=new hG(2,a));a.d= -18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,vF(a)),18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),pG(a.Z,a.Z.D,d),vF(a)),nG(a.Z))}gD(a);return!0} -function Qq(a){var b,c,d;d=TD(a);c=j;if(a.Bb){var e,f,g;g=at([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)kG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(qG(g[1][0],3)+qG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+rG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+rG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new sG(a,a.fb,a.tb)),c=rG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function tG(a,b,c,d){var e;e=c;var f=d,g,i;(g=uG(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=sD(a,!0)),a.w):(!a.v&&(a.v=sD(a,!1)),a.v),oG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=vG(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=tD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",gD(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=xr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)lG(a.Z,a.Z.D),a.Z.D=0,vF(a);else{if(106==a.c)return!0;if(108==a.c)wG(a.Z,a.Z.D,0),vF(a);else if(157==a.c)wG(a.Z,a.Z.D,1),vF(a);else if(158==a.c)wG(a.Z,a.Z.D,-1),vF(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):vF(a);else if(206<= -a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(230==a.c)a.O=3,vF(a);else if(233<=a.c&&262>a.c)yG(a.Z,!1),vF(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;pG(a.Z,a.Z.D,Wn(a.zb.f.ac.b.pb,Tg));vF(a)}else if(105==a.c)zG(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),1>d.length&&(d=Nc),pG(a.Z,a.Z.D,d)),vF(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(0<a.Z.E)if(104==a.c)mG(a.Z,a.Z.E),a.Z.E= -0,vF(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])tr(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;lG(d,c);d.b[c]=0}a.Z.E=0;vF(a)}else if(201==a.c)AG(a.Z,a.Z.E),vF(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),vF(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,vF(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,vF(a);else if(206<= -a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(107==a.c){if(!a.zb.c)return!0;d=Wn(a.zb.f.ac.b.pb,Tg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;vF(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new BF(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(BG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? -(a.Z.L=c,a.Z.O=d,a.O=2,xG(a.Z)):300<a.c?(BG(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),1>d.length&&(d=Nc),pG(a.Z,1,d))):230==a.c?AD(a,null):233<=a.c&&262>a.c?(BG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,yG(a.Z,!0)):pC();vF(a)}else e=!1;e&&(nG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,gD(a))}return e} -function CG(a,b,c,d){var e,f;if(a.z||!a.hb||uG(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=DG(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.v)lG(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),mG(b,e),0<DG(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){tr(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;$(b,M(L(Math.round(h))));b.j[b.v]=b.t;0<DG(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;tr(b.n,e+j)}else i=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(i/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(vG(b)||uG(b))tF(a.Z,e),a.O= -5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=v(xF,r,-1,4,1);yF(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.c-b.n.Y&&0<h&&h<b.n.C.b-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;uF(a);a.lb=!0;gD(a);a.Mb=c;a.Nb=d;return!0} -function EG(a,b,c,d){var e,f,g;if(!a.z&&!uG(b)){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.tb;++b){e=a.fb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((gF(),lF)?350:170)+1,n=1;n<=e.u;++n)l=i-e.K[n],m=h-e.N[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;0<a.fb[b].D&&null!=a.qb&&YC(a.qb,F(tE,r,122,[new S(a.e),new S(a.Z.D)]));break a}else if(0<a.fb[b].D||0< -a.fb[b].E)a.fb[b].D=0,a.fb[b].E=0,g=!0}if(g){for(b=a.e+1;b<=a.tb;++b)a.fb[b].D=0,a.fb[b].E=0;a.D=!1;uF(a);a.lb=!0;gD(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} -function FG(a){if(a.z)return!0;a.jb=!1;a.P=ch;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=DG(b,b.t),6>b.z[c]&&(GG(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),lG(b,b.t));b.C=!1;vF(a)}else a:{var b=a.Z,e,f;c=DG(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):tr(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],tr(b.n,"Not possible connection !")):(b.I[b.u]= -c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=M(L(uE((b.J[b.F]+b.J[c])/2))),b.N[b.u]=M(L(uE((b.M[b.F]+b.M[c])/2))))}}AF(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,dF(b),b.b.d=c),vF(a),a.r=!1)}else 5==a.O&&(AF(a.Z),vF(a));0<a.O&&(a.D=!1,uF(a),a.lb=!0,nG(a.Z),HG(a.Z),gD(a),a.O=0,a.f=!1);if(lF&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,uF(a),a.lb=!0,gD(a);return!0}function uF(a){a.kb=!1;a.mb=!1;a.lb=!1} -function vD(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Bf)?a.Bb=!1:-1<b.indexOf(Yf)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); --1<b.indexOf("nocanonize")?a.s=!1:-1<b.indexOf("canonize")&&(a.s=!0);-1<b.indexOf("nomultipart")?a.ib=!1:-1<b.indexOf(xf)&&(a.ib=!0);-1<b.indexOf("nonumber")?(a.sb=!1,a.q=!1):-1<b.indexOf(Ff)&&(a.sb=!0,a.q=!1);-1<b.indexOf("newlook")?(a.nb=!0,a.S=1):-1<b.indexOf("oldlook")&&(a.nb=!1,a.S=0);-1<b.indexOf("autonumber")&&(a.q=!0,a.sb=!0);-1<b.indexOf("star")&&(a.Ib=!0,a.sb=!0);-1<b.indexOf("polarnitro")&&(a.wb=!0);-1<b.indexOf("depict")&&(a.z=!0,a.Y=0,a.cb=null,wF(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= -!1;for(c=1;c<=a.tb;++c)IG(a.fb[c]),zF(a.fb[c]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf(kd)&&(a.A=!0);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.pb=!0);-1<b.indexOf("jmeh")&&(a.M=!0);-1<b.indexOf("showan")&&(a.Eb=!0);a.Bb&&(a.q=!0,a.ib=!0);a.z||(a.A=!1);a.Ab&&++tD;gD(a)} -function gD(a){var b,c,d;b=Rz(a);!a.C||b.c!=a.C.c||b.b!=a.C.b||!a.cb||!a.I?(a.C=b,d=b.c-a.Y,c=b.b-3*a.Y-a.S,1>d&&(d=1),1>c&&(c=1),a.cb=Nz(a,d,c),RF(a),a.z||(a.Lb=Nz(a,b.c,2*a.Y+a.S),YF(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=Nz(a,a.Y,c),QF(a),a.I=Nz(a,d,a.Y),MF(a))):(RF(a),a.z||(MF(a),a.D&&(YF(a),QF(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} -function KD(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=kG(a.fb[d]),c!=b))continue;c=a.fb[d];for(var f=void 0,g=void 0,i=void 0,h=void 0,l=g=f=void 0,m=void 0,i=void 0,m=j+c.t+ba+c.u,h=1;h<=c.t;++h){i=VF(c,h);c.n.M&&0<c.x[h]&&(i+=Ub,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=ya:i+=Ca,1<Mj(c.A[h])&&(i+=Mj(c.A[h])));g=-1;for(f=1;f<=c.y;++f)if(c.q[f][0]==h){g=c.q[f][1];break}c.n.Ib&&0<c.e[h]&&(g=1);-1<g&&(i+=mb+g);m+=ba+i+ba+JG(0.055999999999999994*c.J[h],0,2)+ba+JG(0.055999999999999994*-c.M[h], -0,2)}for(h=1;h<=c.u;++h)f=c.H[h],g=c.I[h],l=c.s[h],1==c.B[h]?l=-1:2==c.B[h]?l=-2:3==c.B[h]?(l=-1,i=f,f=g,g=i):4==c.B[h]?(l=-2,i=f,f=g,g=i):10==c.B[h]&&(l=-5),9==c.s[h]&&(l=c.B[h]),m+=ba+f+ba+g+ba+l;c=m;0<c.length&&(0<e.length&&(e+=ah),e+=c)}return e}function mF(a,b){var c,d,e;e=j;for(c=1;c<=a.tb;++c){if(0<b&&(d=kG(a.fb[c]),d!=b))continue;d=KG(a.fb[c]);0<d.length&&(0<e.length&&(e+=Xa),e+=d)}return e} -function vF(a){var b;switch(a.O){case 5:case 7:case 9:break;default:null!=a.rb&&YC(a.rb,null)}var c,d,e;e=new LG;e.b=a.e;e.i=a.tb;c=!1;for(b=1;99>b;++b)if(d=a.fb[b])0<d.t&&(c=!0),e.e[b]=new nF(d),RD(e.e[b]);else break;e.j=a.Bb;e.f=a.ib;e.c=a.B;e.d=a.O;if(b=c?e:null)a=a.$,b=new fF(b),c=a.b.d,a.b.d=b,b.c=a.b,c&&(b.d=c,c.c=b),a.b=b}function CD(a,b,c){try{ZF(a,b)?c&&vF(a):gD(a)}catch(d){if(d=Gi(d),y(d,119))gD(a);else throw d;}} -function AD(a,b){try{eG(a,b)?vF(a):gD(a)}catch(c){if(c=Gi(c),y(c,119))gD(a);else throw c;}}function OD(a){uF(a);a.lb=!0;gD(a)}function MD(a){a.c=202;a.ob=!1;a.tb=0;a.e=0;a.Z=new BF(a);a.Z.r=0;a.bb=null;a.B=1;a.lb=!0;gD(a);null!=a.rb&&YC(a.rb,null)}function gG(a,b){var c,d;a.e=b.b;a.tb=b.i;for(c=1;99>c;++c)(d=b.e[c])?(a.fb[c]=new nF(d),RD(a.fb[c])):a.fb[c]=null;a.Z=a.fb[a.e];a.Bb=b.j;a.ib=b.f;a.B=b.c;switch(b.d){case 5:case 7:case 9:break;default:null!=a.rb&&YC(a.rb,null)}} -function ND(a,b){a.jb=!0;a.J=j;return 1>b||b>a.tb?(a.jb=!0,a.J="ERROR - invalid mol index: "+b,gD(a),null):a.fb[b]}function PD(a,b){var c;c=-1;D(b,"Select substituent")?(c=202,b=j):D(b,Ha)?c=235:D(b,Ia)?c=240:D(b,Ga)?c=260:D(b,Oa)?c=261:D(b,Sa)?c=241:D(b,Na)?c=233:D(b,La)?c=236:D(b,Ja)?c=237:D(b,Ra)?c=234:D(b,Qa)?c=243:D(b,Ta)?c=252:D(b,Pa)?c=244:D(b,Ua)?c=239:D(b,"-PO3H2")?c=251:D(b,Fa)?c=242:D(b,Da)?c=245:D(b,Ea)&&(c=238);0<c?xr(a,c):b="Not known group!";a.jb=!0;a.J=b;gD(a)} -function SD(a,b){a.jb=!0;a.J=b;gD(a)}function TD(a){var b;b=LD(a);uF(a);gD(a);return b}function JF(a,b,c,d,e){var 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if(234==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,a.n.wb&&wG(a,a.D,1),$(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.n.wb?(a.s[a.u]=1,wG(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)$(a,0),a.D= -a.t,$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t-2,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=4;else if(260==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=4,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(261==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(241==a.n.c)$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=4;else if(243==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),c=3;else if(238==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]= -3,a.p=!1,c=2;else if(249==a.n.c)$(a,0),a.D=a.t,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=2;else if(250==a.n.c)$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=1;else 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function xG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])ZG(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,ZG(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){tr(a.n,"ERROR - cannot add aromatic spiro ring 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)BG(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)BG(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)GG(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[WG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[WG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(I,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=M(L(uE((a.J[b]+a.J[e])/2))),a.N[c]=M(L(uE((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;GG(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(GG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(GG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(lG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&YG(a,i);-1<l&&(a.D=l)} -function ZG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)BG(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function YG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=DG(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function WG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function $G(a,b,c){var d,e,f,g;e=ch;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Nt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Nt(c[d])&&!Bt(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Ht(c[d],e)&&(b[d]=g,c[d]=ch,++f);if(f==a.t)break}return g==a.t} -function zF(a){var b,c,d;b=v(xF,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{yF(a,b);c=~~(c/2)-M(L(Math.round(b[0])));d=~~(d/2)-M(L(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;AF(a)}} -function yF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function wG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=aH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&tr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?tr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?tr(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?tr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:tr(a.n,"Charge change not possible on the halogen !");break;case 18:tr(a.n, -"Use X button to change charge on the X atom !")}} -function cG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(I,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&lG(a,c);zF(a);tr(a.n,"Smaller part(s) removed !");return 1} -function DG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function HG(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];nG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),nG(a));4==a.s[d]&&(a.s[d]=1)}} -function VG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function RD(a){var b;bH(a);b=a.s.length;a.K=v(I,k,-1,b,1);a.N=v(I,k,-1,b,1);AF(a);nG(a)} -function BG(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(I,k,-1,c,1),DE(a.c,b,a.c.length),a.c=b,b=v(I,k,-1,c,1),DE(a.A,b,a.A.length),a.A=b,b=v(I,k,-1,c,1),DE(a.x,b,a.x.length),a.x=b,b=v(I,k,-1,c,1),DE(a.e,b,a.e.length),a.e=b,b=v(lt,r,1,c,0),DE(a.d,b,a.d.length),a.d=b,b=v(lt,r,1,c,0),DE(a.o,b,a.o.length),a.o=b,b=v(xF,r,-1,c,1),DE(a.J,b,a.J.length),a.J=b,b=v(xF,r,-1,c,1),DE(a.M,b,a.M.length),a.M=b,b=at([c,7]),DE(a.G,b,a.G.length),a.G=b,c=v(I,k,-1,c,1),DE(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function WF(a,b,c,d,e,f){var g;g=M(L(uE(a.J[b]-c/2)));f||(g-=d-c);a=M(L(uE(a.M[b]-~~(e/2))));return new Dz(g-1-2,a-2,d+1+4,e+4)} -function GG(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(I,k,-1,b,1),DE(a.H,c,a.H.length),a.H=c,c=v(I,k,-1,b,1),DE(a.I,c,a.I.length),a.I=c,c=v(I,k,-1,b,1),DE(a.s,c,a.s.length),a.s=c,c=v(I,k,-1,b,1),DE(a.B,c,a.B.length),a.B=c,c=v(I,k,-1,b,1),DE(a.K,c,a.K.length),a.K=c,c=v(I,k,-1,b,1),DE(a.N,c,a.N.length),a.N=c,b=v(lt,r,1,b,0),DE(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function rG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(gF(),aa);i+="JME 2013-04-10 "+new RE+"\n \n";i+=qG(a.t,3)+qG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=JG(0.055999999999999994*(a.J[e]-c),10,4)+JG(0.055999999999999994*(g-a.M[e]),10,4)+JG(0,10,4);h=VF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+qG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=qG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:cH(a,e)&&(g=2),c=qG(a.H[e],3)+qG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=qG(a.I[e],3)+qG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=qG(a.I[e],3)+qG(a.H[e],3)),i+=c+qG(g,3)+qG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+qG(e,4)+qG(a.A[e],4)+aa);return i+"M END\n"} -function KG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,B,K,P,Y,da,N,nc,Cc,ag,wb,Nd,Od,Pd,Va,Dc;o=v(I,k,-1,a.t+10,1);n=v(I,k,-1,a.t+10,1);l=v(I,k,-1,a.t+1,1);m=v(I,k,-1,7,1);wb=v(I,k,-1,a.t+1,1);w=v(dH,r,-1,a.t+1,2);H=v(dH,r,-1,a.u+1,2);nc=0;if(0==a.t)return j;cG(a,!0);ag=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){ag=!1;break}if(a.n.s&&ag){eH(a);HG(a);fH(a,H);gH(a,w,H);var Eb,sd,cf,bc,xe,td,ud,eb,kI,Sd,t,wa,Hm,Im,Ds,kf,Ma,Jm,Km,Gc,Lm;Eb=v(I,k,-1,a.t+1,1);sd=v(I,k,-1,a.t+1,1);eb=v(hH,r,-1,a.t+1,3);var Es=a.t,Mm, -rh,Fs,mg,Aj,De,lf;Aj=v(hH,r,-1,Es+2,3);De=v(I,k,-1,100,1);lf=5;mg=0;De[0]=3;Aj[1]=eh;Aj[2]=fh;Fs=2;if(!(3>Es))for(;lf<De[mg]*De[mg];){rh=0;for(Mm=!0;Mm&&rh<=mg&&lf>=De[rh]*De[rh];)0==lf%De[rh]?Mm=!1:++rh;if(Mm){Aj[++Fs]=Kt(lf);if(Fs>=Es)break;mg<De.length-1&&(++mg,De[mg]=lf)}lf+=2}for(t=1;t<=a.t;++t){for(wa=Km=1;wa<=a.u;++wa)(a.H[wa]==t||a.I[wa]==t)&&(Km*=a.i[wa]);Jm=a.c[t];18==Jm&&(Lm=a.o[t],td=Lm.charCodeAt(0)-65+1,ud=0,1<Lm.length&&(ud=Lm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Jm=28*td+ud); -kf=0;-2>a.A[t]?kf=1:-2==a.A[t]?kf=2:-1==a.A[t]?kf=3:1==a.A[t]?kf=4:2==a.A[t]?kf=5:2<a.A[t]&&(kf=6);Gc=1;eb[t]=Kt(Km);Gc*=126;eb[t]=Ft(eb[t],Kt(a.x[t]*Gc));Gc*=7;eb[t]=Ft(eb[t],Kt(kf*Gc));Gc*=7;eb[t]=Ft(eb[t],Kt(Jm*Gc));Gc*=783;eb[t]=Ft(eb[t],Kt(a.z[t]*Gc))}for(xe=0;!$G(a,Eb,eb);){Ds=!1;for(t=1;t<=a.t;++t)Eb[t]!=sd[t]&&(sd[t]=Eb[t],Ds=!0);if(Ds){for(t=1;t<=a.t;++t){eb[t]=dh;for(wa=1;wa<=a.z[t];++wa)eb[t]=Ot(eb[t],Aj[Eb[a.G[t][wa]]])}xe=0}else if(0<xe){for(t=1;t<=a.t;++t)eb[t]=dh;t=1;a:for(;t<=a.t- -1;++t)for(wa=t+1;wa<=a.t;++wa)if(Eb[t]==Eb[wa]){eb[t]=eh;break a}}else{for(t=1;t<=a.t;++t){eb[t]=dh;for(wa=1;wa<=a.z[t];++wa)cf=a.G[t][wa],eb[t]=Ot(eb[t],Kt(a.c[cf]*a.i[WG(a,t,cf)]))}xe=1}$G(a,Eb,eb);for(t=1;t<=a.t;++t)eb[t]=Kt(sd[t]*a.t+Eb[t])}for(t=1;t<=a.t;++t)sd[t]=Eb[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(sd[t]==Ma){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; -a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];sd[t]=sd[Ma];sd[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Eb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Eb[a.H[t]],a.I[t]=Eb[a.I[t]],a.H[t]>a.I[t]&&(Sd=a.H[t],a.H[t]=a.I[t],a.I[t]=Sd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Im=Hm= -a.t;bc=0;for(wa=t;wa<=a.u;++wa)a.H[wa]<Hm?(Hm=a.H[wa],Im=a.I[wa],bc=wa):a.H[wa]==Hm&&a.I[wa]<Im&&(Im=a.I[wa],bc=wa);Sd=a.H[t];a.H[t]=a.H[bc];a.H[bc]=Sd;Sd=a.I[t];a.I[t]=a.I[bc];a.I[bc]=Sd;Sd=a.s[t];a.s[t]=a.s[bc];a.s[bc]=Sd;Sd=a.B[t];a.B[t]=a.B[bc];a.B[bc]=Sd;kI=a.f[t];a.f[t]=a.f[bc];a.f[bc]=kI}RD(a);nG(a);fH(a,H);gH(a,w,H)}else{fH(a,H);a.i=v(I,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(I,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for(da=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=wb[c]){Cc=!0;for(K=1;K<=nc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Cc=!1;break}Cc&&(++nc,o[nc]=c,n[nc]=g)}}else m[++N]=g;if(0==N){if(Dc==a.t)break;c=l[da--]}else if(1==N)wb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++da]=c;e=0;for(q=1;q<=N;++q)if(h=WG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=WG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);wb[e]=c;c=e;a.b[e]=++Dc}}wb=v(I,k,-1,a.t+1,1);b=v(I,k,-1,a.t+1,1);P=v(dH,r,-1,a.t+1,2);Nd=v(dH,r,-1,a.t+1,2);f=Dc=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(wb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){N=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=nc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++N,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Nd[c]=!0;c=l[da--]}else break}f=c;c=e;1<N&&(l[++da]=f,P[e]=!0)}Od=v(I,k,-1,a.u+1,1);Pd=v(I,k,-1,a.t+1,1);if(a.n.Jb){var mI=wb,sM=nc,Gs,nI,sh,Ee,Hs,Is,Ka,Bj,Js;sh=v(I,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)sh[b[Ka]]=Ka;Hs=v(dH, -r,-1,a.u+1,2);for(Ka=1;Ka<=a.t;++Ka)Gs=b[Ka],nI=mI[Gs],Ee=WG(a,Gs,nI),0!=Ee&&(iH(a,Ee,sh,Od,H),Hs[Ee]=!0);for(Ka=1;Ka<=a.u;++Ka)Hs[Ka]||iH(a,Ka,sh,Od,H);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Is=Js=0;for(Bj=1;Bj<=a.z[Ka];++Bj){Ee=WG(a,Ka,a.G[Ka][Bj]);if(5==a.i[Ee])continue a;1==a.s[Ee]&&0!=jH(a,Ee,Ka)&&++Js;2==a.s[Ee]&&(Is=a.G[Ka][Bj])}if(0!=Js)if(0<Is){var ia=a,pI=Ka,mf=sh,Sc=Pd,pc=void 0,Cj=void 0,Hc=void 0,Fe=void 0,Ic=void 0,Nm=void 0,Om=void 0,Pm=void 0,Td=void 0,Tc=void 0,Uc=void 0, -Ks=void 0,Dj=void 0,Ud=void 0,Ej=void 0,Ge=void 0,Fj=void 0,Ls=void 0,Gj=void 0,He=void 0,qI=void 0,nf=void 0,rI=void 0,Ms=void 0,Hj=void 0,of=void 0,Uc=1,Cj=pI,pc=v(I,k,-1,ia.t+1,1);for(pc[1]=pI;;){Ks=!1;for(Tc=1;Tc<=ia.z[Cj];++Tc)if(Hc=ia.G[Cj][Tc],!(Hc==pc[1]||Hc==pc[Uc-1]))if(Fe=WG(ia,Cj,Hc),2==ia.s[Fe]&&5!=ia.i[Fe]){Cj=pc[++Uc]=Hc;Ks=!0;break}if(!Ks)break}if(!(0==Uc%2||2>ia.z[pc[Uc]]||3<ia.z[pc[Uc]])){of=pc[1];Ic=pc[~~((Uc+1)/2)];Td=pc[Uc];nf=He=Ge=Ud=0;Ms=Ls=!1;for(Tc=1;Tc<=ia.z[of];++Tc)Hc= -ia.G[of][Tc],Fe=WG(ia,of,Hc),1!=ia.s[Fe]||5==ia.i[Fe]||(0==Ud?Ud=Hc:Ge=Hc);0<mf[Ge]&&mf[Ud]>mf[Ge]&&(Nm=Ud,Ud=Ge,Ge=Nm);Dj=Ud;0==Ud&&(Dj=Ge,Ls=!0);for(Tc=1;Tc<=ia.z[Td];++Tc)Hc=ia.G[Td][Tc],Fe=WG(ia,Td,Hc),1!=ia.s[Fe]||5==ia.i[Fe]||(0==He?He=Hc:nf=Hc);0<mf[nf]&&mf[He]>mf[nf]&&(Nm=He,He=nf,nf=Nm);Gj=He;0==He&&(Gj=nf,Ms=!0);Ej=jH(ia,WG(ia,of,Ud),of);Fj=jH(ia,WG(ia,of,Ge),of);qI=jH(ia,WG(ia,Td,He),Td);rI=jH(ia,WG(ia,Td,nf),Td);1<(0>Ej+Fj?-(Ej+Fj):Ej+Fj)||0!=qI||0!=rI?tr(ia.n,"Bad stereoinfo on allene !"): -(Om=ia.J[pc[Uc-1]]-ia.J[Td],Pm=ia.M[pc[Uc-1]]-ia.M[Td],Hj=Math.sqrt(Om*Om+Pm*Pm),0.001>Hj&&(Hj=0.001),0<(ia.M[Gj]-ia.M[pc[Uc-1]])*(Om/Hj)-(ia.J[Gj]-ia.J[pc[Uc-1]])*(Pm/Hj)?Sc[Ic]=1:Sc[Ic]=-1,Ls&&(Sc[Ic]*=-1),Ms&&(Sc[Ic]*=-1),Dj==Ud&&0>Ej&&(Sc[Ic]*=-1),Dj==Ge&&0>Fj&&(Sc[Ic]*=-1),mf[Dj]>mf[Gj]&&(Sc[Ic]*=-1))}}else b:{var sb=a,Ya=Ka,Ns=mI,sI=sh,tI=o,uI=n,tM=sM,Qm=Pd,Rm=void 0,Vc=void 0,Os=void 0,th=void 0,za=void 0,uh=void 0,wd=void 0,Ij=void 0,Vd=void 0,Nb=void 0,ea=void 0,ca=void 0,Ie=void 0,Sm=void 0, -Wc=void 0,G=void 0,Tm=void 0,ca=v(I,k,-1,4,1),Sm=v(I,k,-1,4,1),Jj=void 0,Xc=void 0,Um=void 0,Vm=void 0,Ps=void 0,Kj=void 0,Kj=-1;0<Ns[Ya]&&(ca[++Kj]=Ns[Ya]);for(Xc=1;Xc<=tM;++Xc)tI[Xc]==Ya&&(ca[++Kj]=uI[Xc]),uI[Xc]==Ya&&(ca[++Kj]=tI[Xc]);for(Xc=Kj+1;Xc<sb.z[Ya];++Xc){Ps=sb.t+1;Um=1;c:for(;Um<=sb.z[Ya];++Um){Jj=sb.G[Ya][Um];for(Vm=0;Vm<Xc;++Vm)if(Jj==ca[Vm])continue c;sI[Jj]<Ps&&(Ps=sI[Jj],ca[Xc]=Jj)}}0==Ns[Ya]&&0<sb.x[Ya]?(ca[3]=ca[2],ca[2]=ca[1],ca[1]=ca[0],ca[0]=-1):0<sb.x[Ya]&&(ca[3]=ca[2],ca[2]= -ca[1],ca[1]=-1);for(za=Ij=uh=th=Tm=wd=Nb=0;4>za;++za)0>=ca[za]||(Rm=WG(sb,Ya,ca[za]),Sm[za]=jH(sb,Rm,Ya),0<Sm[za]?(++Nb,Tm=ca[za],uh=ca[za]):0>Sm[za]?(++wd,th=ca[za],uh=ca[za]):Ij=ca[za]);Vd=Nb+wd;G=v(I,k,-1,4,1);Wc=0;if(3==sb.z[Ya]){if(1==Nb&&1==wd||3==Vd&&0<Nb&&0<wd){tr(sb.n,"Error in C3H stereospecification !");break b}Ie=ca[0];1==Vd?Ie=uh:2==Vd&&(Ie=Ij);ea=UG(sb,Ya,Ie,ca);G[0]=uh;G[1]=-1;G[2]=ea[2];G[3]=ea[1];0<Nb?Wc=1:Wc=-1}else if(4==sb.z[Ya])if(1==Vd)ea=UG(sb,Ya,uh,ca),G[0]=ea[0],G[1]=ea[3], -G[2]=ea[2],G[3]=ea[1],0<Nb?Wc=1:Wc=-1;else{Ie=ca[0];1<Ij&&(Ie=Ij);1==Nb?Ie=Tm:1==wd&&(Ie=th);ea=UG(sb,Ya,Ie,ca);Vc=v(I,k,-1,4,1);for(za=0;4>za;++za)Rm=WG(sb,Ya,ea[za]),Vc[za]=jH(sb,Rm,Ya);if(4==Vd){if(0==Nb||0==wd){tr(sb.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==wd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],Wc=Vc[0];else{for(za=0;4>za;++za)-1==Vc[za]&&(Vc[za]=0);Vd=2}}else if(3==Vd)if(3==Nb||3==wd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Os=1:wd= -Os=-1;for(za=0;4>za;++za)Vc[za]==Os&&(Vc[za]=0);Vd=2}if(2==Vd)if(1==Nb&&1==wd)ea[1]==th?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==th&&(ea[2]=ea[3]),G[0]=Tm,G[1]=th,G[2]=ea[2],G[3]=ea[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){tr(sb.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(G[0]=ea[0],G[1]=ea[2],G[2]=ea[1],G[3]=ea[3]):(G[0]=ea[1],G[1]=ea[3],G[2]=ea[2],G[3]=ea[0]);1<Nb?Wc=1:Wc=-1}}var lb=void 0;ca[0]==G[1]?(lb=G[0],G[0]=G[1],G[1]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[0]==G[2]?(lb=G[2],G[2]=G[0], -G[0]=lb,lb=G[1],G[1]=G[3],G[3]=lb):ca[0]==G[3]&&(lb=G[3],G[3]=G[0],G[0]=lb,lb=G[1],G[1]=G[2],G[2]=lb);ca[1]==G[2]?(lb=G[1],G[1]=G[2],G[2]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[1]==G[3]&&(lb=G[1],G[1]=G[3],G[3]=lb,lb=G[2],G[2]=G[3],G[3]=lb);G[2]==ca[2]?Qm[Ya]=1:G[2]==ca[3]?Qm[Ya]=-1:tr(sb.n,"Error in stereoprocessing ! - t30");Qm[Ya]*=Wc}}}Va=new CE;i=v(I,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];P[c]&&(Va.b.b+=ua);0<wb[q]&&kH(a,c,wb[c],Va,Od);var vh=w[c],Gb=void 0,Lj=void 0, -wh=void 0,U=void 0,U=Nc,Gb=!1;0!=a.A[c]&&(Gb=!0);0!=Pd[c]&&(Gb=!0);wh=-1;for(Lj=1;Lj<=a.y;++Lj)if(a.q[Lj][0]==c){wh=a.q[Lj][1];break}-1<wh&&(Gb=!0);a.n.Ib&&0<a.e[c]&&(Gb=!0,wh=1);switch(a.c[c]){case 2:U=Ab;break;case 3:vh?U="c":U=Db;break;case 4:vh?(U=yf,0<a.x[c]&&(Gb=!0)):U=dc;break;case 5:vh?U="o":U=kc;break;case 7:vh?(U="p",0<a.x[c]&&(Gb=!0)):U=mc;break;case 8:vh?U=ig:U=zc;break;case 13:vh?U=lg:U=Bc;Gb=!0;break;case 6:U=Ec;Gb=!0;break;case 9:U=Qb;break;case 10:U=Jb;break;case 11:U=Cb;break;case 12:U= -Wb;break;case 1:U=Ub;Gb=!0;break;case 19:U=oc;Gb=!0;break;case 20:U=qc;Gb=!0;break;case 21:U=rc;Gb=!0;break;case 22:U=sc;Gb=!0;break;case 18:Gb=!0,U=a.o[c],(D(U,xa)||D(U,Yc)||D(U,vb))&&(Gb=!1)}Gb&&(U=Oc+U,1==Pd[c]?U+=ub:-1==Pd[c]&&(U+="@@"),1==a.x[c]?U+=Ub:1<a.x[c]&&(U+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?U+=ya:U+=Ca,1<Mj(a.A[c])&&(U+=Mj(a.A[c]))),-1<wh&&(U+=mb+wh),U+=Qc);jn(Va.b,U);for(B=1;B<=nc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&kH(a,o[B],n[B],Va,Od),9<B&&(Va.b.b+="%"),hn(Va,j+ -(new S(B)).b);Nd[c]&&(Va.b.b+=va)}return Va.b.b} -function lG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)ID(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function mG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&lG(a,c);0==a.z[d]&&lG(a,d)} -function eH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=WG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&lG(a,c)}}}function bH(a){var b;b=a.c.length;a.G=at([b,7]);a.z=v(I,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function gH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(I,k,-1,a.u+1,1);o=v(dH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[WG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:cH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(dH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function AF(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=M(L(uE((a.J[b]+a.J[c])/2))),a.N[d]=M(L(uE((a.M[b]+a.M[c])/2)))}function fH(a,b){var c;for(c=1;c<=a.u;++c)XF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function VF(a,b){var c;c=(gF(),yD)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function cH(a,b){return 2==a.s[b]?!0:!1}function XF(a,b,c){var d,e,f,g;g=1;a.b=v(I,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function zG(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=at([b+5,2]),DE(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function wD(a){var b;a.y=0;a.r=0;KG(a);for(b=1;b<=a.t;++b)a.D=b,zG(a);a.D=0} -function kG(a){var b,c;b=v(xF,r,-1,4,1);yF(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function tF(a,b){var c,d,e,f,g,i,h,l;c=v(xF,r,-1,4,1);yF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;yF(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function IG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function pG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&vE(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Ub);g=zj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=Tn(c,d+1);try{a.n.y=DC(i,10)}catch(h){if(h=Gi(h),y(h,119))a.n.y=0;else throw h;}a.D=b;zG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Db)?3:D(d,Ab)?2:D(d,dc)?4:D(d,kc)?5:D(d,mc)?7:D(d,zc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Cb)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Bc)?13:D(d,Ec)?6:D(d,oc)?19:D(d,qc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=dE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=dE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=dE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=dE(c,g++);for(;45==e;)--d,e=dE(c,g++)}a.A[b]=d}}} -function BD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new XC(b);try{for(;b.k=QC(b,b.b),b.k<b.j;)d=qE(DC(TC(b),10)).b,c=e=qE(DC(TC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Gi(f),y(f,119))fn(f);else throw f;}}function kH(a,b,c,d,e){b=WG(a,b,c);5!=a.i[b]&&cH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=tb,a=a.f[b],null!=a&&(e=a),jn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Pc)} -function AG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,tr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:tr(a.n,"Stereomarking allowed only on single and double bonds!")} -function iH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=WG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=WG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=WG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=WG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))tr(a.n,"Not unique E/Z geometry !");else{i=WG(a,b,e);f=WG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=WG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function aH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=WG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(cH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function jH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function nG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=aH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function BF(a){TG(this);this.n=a;this.y=this.u=this.t=0} -function bG(a,b){var c,d,e,f,g,i,h;BF.call(this,a);f=j;i=$F(b);if(null!=i){h=new WC(b,i,!0);for(e=1;4>=e;++e)f=aG(h,i);g=qE(DC(Sn(f.substr(0,3)),10)).b;c=qE(DC(Sn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)BG(this),f=aG(h,i),this.J[e]=(new pE(mE(Sn(f.substr(0,10))))).b,this.M[e]=-(new pE(mE(Sn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Sn(f.substr(31,d-31)),pG(this,e,d),62<=f.length&&(f=Sn(f.substr(60,3)),0<f.length&&(f=qE(DC(f,10)).b,0<f&&(this.D=e,a.y=f,zG(this),this.D=0)));for(e=1;e<=c;++e)GG(this), -f=aG(h,i),this.H[e]=qE(DC(Sn(f.substr(0,3)),10)).b,this.I[e]=qE(DC(Sn(f.substr(3,3)),10)).b,g=qE(DC(Sn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=qE(DC(Sn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);bH(this);IG(this);zF(this);for(RD(this);(h.k=QC(h,h.b),h.k<h.j)&&!(null==(f=TC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new VC(f);TC(g);TC(g);i=qE(DC(TC(g),10)).b; -for(e=1;e<=i;++e)c=qE(DC(TC(g),10)).b,this.A[c]=qE(DC(TC(g),10)).b}if(0==f.indexOf("M APO")){g=new VC(f);TC(g);TC(g);i=qE(DC(TC(g),10)).b;for(e=1;e<=i;++e)c=qE(DC(TC(g),10)).b,f=qE(DC(TC(g),10)).b,this.D=c,$(this,0),pG(this,this.t,oc+f),this.D=0}}eH(this);RD(this)}} -function QD(a,b){var c,d,e,f,g;BF.call(this,a);0==b.indexOf(ga)&&(b=b.substr(1,b.length-1));vE(b,ga)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new VC(b);d=qE(DC(TC(f),10)).b;e=qE(DC(TC(f),10)).b;for(c=1;c<=d;++c)g=TC(f),BG(this),pG(this,this.t,g),this.J[c]=(new pE(mE(TC(f)))).b,this.M[c]=-(new pE(mE(TC(f)))).b;for(c=1;c<=e;++c)if(GG(this),this.H[c]=qE(DC(TC(f),10)).b,this.I[c]=qE(DC(TC(f),10)).b,this.s[c]=qE(DC(TC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-q)/10*h,W(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));sE(g,f.o.n);o=zB(f.o.o.c).b-zB(f.o.o.c).c;J=f.f[j];h=ub;null!=J&&(h=J);J=oC(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));r=N(M(Math.round((u+q)/2+~~(o/2)-1)));U(g,fB);tE(g,h,L,r);U(g,bB);break;default:if(1==f.C[j]||3==f.C[j])r=fa*Q,J=fa*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+r))),v[0]=N(M(Math.round(q-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V- +r))),v[2]=N(M(Math.round(q+J))),o=g,h=E,q=v,jE(o,!0),kE(o,AE(o,h,q,3,!0));else if(2==f.C[j]||4==f.C[j]){r=fa*Q;J=fa*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-q)/10*h,o=h/10,W(g,N(M(Math.round(v+r*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-r*o))),N(M(Math.round(E+J*o))))}else W(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(q))))}}D=y(aE,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],q=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+q/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];sE(g,f.o.n);o=zB(f.o.o.c).b-zB(f.o.o.c).c;J=y(gt,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);q=y(I,s,-1,f.u+1,1);n=y(BE,m,100,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(yE(2*f.o.C))));for(j=1;j<=f.u;++j)h=CE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=q[j]=oC(f.o.o,h),n[j]=DE(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&& 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+v[2]=N(M(yE(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,Q=v,fa.o&&(jE(fa,!1),kE(fa,AE(fa,j,Q,5,!0)))),106==f.o.d&&EE(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(VA(),cB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],iE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(VA(),$A)),W(e,c-1,0,c-1,b-1)):(U(e,kB(BD)),W(e,c-1,0,c-1,b-1),U(e,BD),W(e,c-2,0,c-2,b-1),U(e,CD),W(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(VA(),fB)),W(e, +d,~~(b/2),d+48,~~(b/2)),W(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),W(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new xB(Zb,0,13),a.X=new nC(a.U),null!=a.cb&&(d=oC(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,U(e,(VA(),bB)),sE(e,a.U),tE(e,a.cb,c,b)));uE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function qE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(jE(b,!1),kE(b,AE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));W(b,h[0],n[0],h[1],n[1]);W(b,h[2],n[2],h[3],n[3]);W(b,h[4],n[4],h[5],n[5])}} +function FE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,BD);KB(d,0,0,b,c);a.pb?(U(d,(VA(),$A)),c=14*(a.Z+a.T),iE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,kB(BD)),W(d,b-1,0,b-1,c-1),W(d,0,c-1,b-1-2,c-1),U(d,CD),W(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)hE(a,d,b,1),hE(a,d,b,2);a.d=c;uE(a.Vb,a.Rb,0,0)}} +function nE(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);W(a,j,r,f,h);W(a,g,r,f,h);j=~~(n/3);W(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);mE(a,b,c+o-j,f,d-4-j-1,e,h)} +function GE(a,b,c){var d,e,f,g,j,h;HE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=IE(b);b=new tD(b,j,!0);e=l;for(d=1;5>=d;++d)e=JE(b,j);d=KE(ZC(no(e.substr(0,3)),10)).b;g=KE(ZC(no(e.substr(3,3)),10)).b;JE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=JE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new LE(a,f)}$D(a,1,d,1);$D(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new LE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",XD(a),!1;null!=a.j&&a.$&&ME(a.$,a.j,!0);null!=a.k&& +a.$&&ME(a.$,a.k,!1);j=NE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new OE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];$D(a,1,j,0)}c&&XD(a);return!0}function xr(a,b){a.lb=!0;a.K=b}function zE(a,b){100>b&&(!ID[b]&&(ID[b]=new xB(Zb,0,b)),!KD[b]&&bt(KD,b,new nC(ID[b])),a.n=ID[b],a.o=KD[b])} +function Br(a,b){var c,d;if(0==b)return!1;WD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:eE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;PE(a,QE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Qv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Qv(bc); +d.b=d.b.d;PE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Hu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(xr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=RE(d),SE(a,d,!1,!0),null!=a.tb&&vD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Hu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(xr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=RE(d),SE(a,d,!1,!0),null!=a.tb&&vD(a.tb,null));break;case 101:a.Mb&&TE(a.Mb);a.Mb=new UE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new VE(a):a.Eb.hc.d.hb?WE(a.Eb.hc.d):XE(a.Eb);break;case 114:a.c&& +TE(a.c);a.c=new UE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,YE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=ZE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(aE,m,-1,4,1);bE(a.$,d);a.nb=!0;a.$=new OD(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;$E(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,aF(a.$,a.$.E),a.$.E=0,YD(a)):0<a.$.F&&(a.nb=!0,bF(a.$,a.$.F),a.$.F=0,YD(a));cF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new dC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new WB(c),bC(j,g),g.d=c,oA(g.e,a);lz(a,j);a.F=j}cC(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(TE(a.p),a.p=null);0==a.$.E&&(a.p=new UE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,YD(a)),18==a.e&&(d=vo((yr(),zr).hc.b.pb,dh),dF(a.$,a.$.E,d),YD(a)),cF(a.$))}XD(a);return!0} +function tr(a){var b,c,d;d=SD(a);c=l;if(a.Gb){var e,f,g;g=Ws([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)ZE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(eF(g[1][0],3)+eF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+fF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+fF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new gF(a,a.gb,a.vb)),c=fF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function hF(a,b,c,d){var e;e=c;var f=d,g,j;(g=iF(b),j=0!=(b.f&2),g||j)?(a.Gb?cC((!a.x&&(a.x=gE(a,!0)),a.x),a,e,f):cC((!a.w&&(a.w=gE(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=jF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=wE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",XD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",XD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Br(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)aF(a.$,a.$.E),a.$.E=0,YD(a);else{if(106==a.d)return!0;if(108==a.d)kF(a.$,a.$.E,0),YD(a);else if(157==a.d)kF(a.$,a.$.E,1),YD(a);else if(158==a.d)kF(a.$,a.$.E,-1),YD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Y(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):YD(a);else if(206<=a.d&&229>=a.d)a.P=2,lF(a.$),YD(a);else if(230==a.d)a.P=3,YD(a);else if(233<=a.d&&262>a.d)mF(a.$,!1),YD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;dF(a.$,a.$.E,vo(a.Eb.f.hc.b.pb,dh));a.$.n=!0;YD(a)}else if(105==a.d)nF(a.$),YD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=vo((yr(),zr).hc.b.pb,dh),1>d.length&&(d=Rc),dF(a.$,a.$.E, +d)),YD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,lF(a.$),YD(a);else if(0<a.$.F)if(104==a.d)bF(a.$,a.$.F),a.$.F=0,YD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])xr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;aF(d,c);d.b[c]=0}a.$.F=0;YD(a)}else if(201==a.d)oF(a.$,a.$.F),YD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),YD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,YD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,YD(a);else if(206<=a.d&&229>=a.d)a.P=2,lF(a.$),YD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=vo(a.Eb.f.hc.b.pb,dh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;YD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new fE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(pF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Y(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,lF(a.$)):300<a.d?(pF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=vo((yr(),zr).hc.b.pb,dh),1>d.length&&(d=Rc),dF(a.$,1,d))):230==a.d?qF(a,null,!0):233<=a.d&&262>a.d?(pF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,mF(a.$,!0)):LC();YD(a)}else e=!1;e&&(cF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,XD(a))}return e} +function rF(a,b,c,d){var e,f;if(a.A||!a.ib||iF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=sF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ +r*h;h=r*j-q*h;if(0>n)if(1<b.w)aF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Y(b,0),bF(b,e),0<sF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){xr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Y(b,N(M(Math.round(h))));b.j[b.w]=b.u;0<sF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;xr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(jF(b)||iF(b))VD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(aE,m,-1,4,1);bE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;WD(a);a.nb=!0;XD(a);a.Tb=c;a.Ub=d;return!0} +function tF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||iF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((zD(),HD)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;uF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(uF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;WD(a);a.nb=!0;XD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function vF(a){if(a.A)return!0;a.jb&&(a.jb=!1,YD(a));a.lb=!1;a.Q=nh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=sF(b,b.u),6>b.A[c]&&(wF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),aF(b,b.u));b.D=!1;YD(a)}else a:{var b=a.$,e,f;c=sF(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):xr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],xr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=N(M(yE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=N(M(yE((b.N[b.G]+b.N[c])/2))))}}dE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,QE(b),b.b.d=c),YD(a),a.s=!1)}else 5==a.P&&(dE(a.$),YD(a));0<a.P&&(a.E=!1,WD(a),a.nb=!0,cF(a.$),xF(a.$),XD(a),a.P=0,a.i=!1);if(HD&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,WD(a),a.nb=!0,XD(a);return!0}function WD(a){a.mb=!1;a.ob=!1;a.nb=!1} +function uF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,vD(a.sb,H(yF,m,127,[new S(a.f),new S(b)]))} +function zF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Lf)?a.Gb=!1:-1<b.indexOf(jg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); 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2:c=y(aE,m,-1,2,1);JH(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==sF(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;xr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];wF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&oF(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=N(M(yE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=N(M(yE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function mF(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.E=a.u-2,Y(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&kF(a,a.E,1),Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,kF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=5,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Y(a,0),a.E= +a.u,Y(a,0),a.c[a.u]=5,a.E=a.u,Y(a,0),a.E=a.u-2,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=4,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Y(a,0),a.c[a.u]=5,a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.E=a.u-1,Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.E=a.u-1,Y(a,0),c=3;else if(238==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.E=a.u,a.t[a.v]=3,Y(a,0),a.q=!1,c=3;else if(242==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Y(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Y(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Y(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Y(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Y(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Y(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Y(a,0),a.E=a.u,Y(a,0),c=2;else if(247==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),c=3;else if(248==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Y(a,0);e=a.K[a.u];g=a.N[a.u];aF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)pF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)wF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];$E(a);a.E=c+d;Y(a,0);o=a.K[a.u];r=a.N[a.u];aF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];wF(a);a.I[a.v]=n;a.J[a.v]=c+d;$E(a);b&&(aF(a,n),cE(a))}c=4}KH(a,c);a.E=a.G;b&& +(a.E=0)} +function JH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function lF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])LH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Y(a,0),a.E=a.u,LH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){xr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[IH(a,a.E,a.H[a.E][d])],2<d||1!=b){xr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(aE,m,-1,2,1);JH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)pF(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)pF(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)pF(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)wF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[IH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[IH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(yE((a.K[b]+a.K[e])/2))),a.O[c]=N(M(yE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;wF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(yE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(yE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(wF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(yE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(yE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(wF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(yE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(yE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(aF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&KH(a,j);-1<n&&(a.E=n)} +function LH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)pF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function KH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=sF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function IH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function MH(a,b,c){var d,e,f,g;e=nh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Zt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Zt(c[d])&&!Nt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Tt(c[d],e)&&(b[d]=g,c[d]=nh,++f);if(f==a.u)break}return g==a.u} +function cE(a){var b,c,d;b=y(aE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{bE(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;dE(a)}} +function bE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function kF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=NH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&xr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?xr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?xr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?xr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:xr(a.o,"Charge change not possible on the halogen !");break;case 18:xr(a.o, +"Use X button to change charge on the X atom !")}} +function NE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&aF(a,c);cE(a);xr(a.o,"Smaller part(s) removed !");return 1} +function sF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function xF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];cF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),cF(a));4==a.t[d]&&(a.t[d]=1)}} +function HH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function $E(a){var b;OH(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);dE(a);cF(a)} +function pF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),bH(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),bH(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),bH(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),bH(a.e,b,a.e.length),a.e=b,b=y(gt,m,1,c,0),bH(a.d,b,a.d.length),a.d=b,b=y(gt,m,1,c,0),bH(a.p,b,a.p.length),a.p=b,b=y(aE,m,-1,c,1),bH(a.K,b,a.K.length),a.K=b,b=y(aE,m,-1,c,1),bH(a.N,b,a.N.length),a.N=b,b=Ws([c,7]),bH(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),bH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function DE(a,b,c,d,e,f,g){var j;j=N(M(yE(a.K[c]-d/2)));g||(j-=e-d);a=N(M(yE(a.N[c]-~~(f/2))));return new Vz(j-1-b,a-b,e+1+2*b,f+2*b)} +function wF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),bH(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),bH(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),bH(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),bH(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),bH(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),bH(a.O,c,a.O.length),a.O=c,b=y(gt,m,1,b,0),bH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function fF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(zD(),aa);j+="JME 2013-10-12 "+new pH+"\n \n";j+=eF(a.u,3)+eF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=CF(0.055999999999999994*(a.K[e]-c),10,4)+CF(0.055999999999999994*(g-a.N[e]),10,4)+CF(0,10,4);h=CE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+eF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=eF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:PH(a,e)&&(g=2),c=eF(a.I[e],3)+eF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=eF(a.J[e],3)+eF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=eF(a.J[e],3)+eF(a.I[e],3)),j+=c+eF(g,3)+eF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+eF(e,4)+eF(a.B[e],4)+aa);return j+"M END\n"} +function EF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,Q,sb,V,L,fa,Kc,ig,xb,Rd,Sd,Td,Wa,Lc;q=y(I,s,-1,a.u+10,1);r=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);xb=y(I,s,-1,a.u+1,1);v=y(QH,m,-1,a.u+1,2);D=y(QH,m,-1,a.v+1,2);fa=0;if(0==a.u)return l;NE(a,!0);ig=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ig=!1;break}if(a.o.t&&ig){RH(a);xF(a);SH(a,D);TH(a,v,D);var Ib,zd,lf,dc,Fe,Ad,Bd,fb,VI,Zd,w,ya,$m,an,wt,rf,Pa,bn,cn,Oc,dn;Ib=y(I,s,-1,a.u+1,1);zd=y(I,s,-1,a.u+1,1);fb=y(UH,m,-1,a.u+1,3);var xt=a.u,en, +Bh,yt,ug,Lj,Me,sf;Lj=y(UH,m,-1,xt+2,3);Me=y(I,s,-1,100,1);sf=5;ug=0;Me[0]=3;Lj[1]=ph;Lj[2]=qh;yt=2;if(!(3>xt))for(;sf<Me[ug]*Me[ug];){Bh=0;for(en=!0;en&&Bh<=ug&&sf>=Me[Bh]*Me[Bh];)0==sf%Me[Bh]?en=!1:++Bh;if(en){Lj[++yt]=Wt(sf);if(yt>=xt)break;ug<Me.length-1&&(++ug,Me[ug]=sf)}sf+=2}for(w=1;w<=a.u;++w){for(ya=cn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(cn*=a.i[ya]);bn=a.c[w];18==bn&&(dn=a.p[w],Ad=dn.charCodeAt(0)-65+1,Bd=0,1<dn.length&&(Bd=dn.charCodeAt(1)-97),0>Ad&&(Ad=0),0>Bd&&(Bd=0),bn=28*Ad+Bd); +rf=0;-2>a.B[w]?rf=1:-2==a.B[w]?rf=2:-1==a.B[w]?rf=3:1==a.B[w]?rf=4:2==a.B[w]?rf=5:2<a.B[w]&&(rf=6);Oc=1;fb[w]=Wt(cn);Oc*=126;fb[w]=Rt(fb[w],Wt(a.y[w]*Oc));Oc*=7;fb[w]=Rt(fb[w],Wt(rf*Oc));Oc*=7;fb[w]=Rt(fb[w],Wt(bn*Oc));Oc*=783;fb[w]=Rt(fb[w],Wt(a.A[w]*Oc))}for(Fe=0;!MH(a,Ib,fb);){wt=!1;for(w=1;w<=a.u;++w)Ib[w]!=zd[w]&&(zd[w]=Ib[w],wt=!0);if(wt){for(w=1;w<=a.u;++w){fb[w]=oh;for(ya=1;ya<=a.A[w];++ya)fb[w]=$t(fb[w],Lj[Ib[a.H[w][ya]]])}Fe=0}else if(0<Fe){for(w=1;w<=a.u;++w)fb[w]=oh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){fb[w]=ph;break a}}else{for(w=1;w<=a.u;++w){fb[w]=oh;for(ya=1;ya<=a.A[w];++ya)lf=a.H[w][ya],fb[w]=$t(fb[w],Wt(a.c[lf]*a.i[IH(a,w,lf)]))}Fe=1}MH(a,Ib,fb);for(w=1;w<=a.u;++w)fb[w]=Wt(zd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)zd[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(zd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];zd[w]=zd[Pa];zd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Zd=a.I[w],a.I[w]=a.J[w],a.J[w]=Zd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){an=$m= +a.u;dc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<$m?($m=a.I[ya],an=a.J[ya],dc=ya):a.I[ya]==$m&&a.J[ya]<an&&(an=a.J[ya],dc=ya);Zd=a.I[w];a.I[w]=a.I[dc];a.I[dc]=Zd;Zd=a.J[w];a.J[w]=a.J[dc];a.J[dc]=Zd;Zd=a.t[w];a.t[w]=a.t[dc];a.t[dc]=Zd;Zd=a.C[w];a.C[w]=a.C[dc];a.C[dc]=Zd;VI=a.f[w];a.f[w]=a.f[dc];a.f[dc]=VI}$E(a);cF(a);SH(a,D);TH(a,v,D)}else{SH(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Lc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=xb[c]){Kc=!0;for(J=1;J<=fa;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Kc=!1;break}Kc&&(++fa,q[fa]=c,r[fa]=g)}}else o[++L]=g;if(0==L){if(Lc==a.u)break;c=n[V--]}else if(1==L)xb[o[1]]=c,c=o[1],a.b[c]=++Lc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=IH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=IH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);xb[e]=c;c=e;a.b[e]=++Lc}}xb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(QH,m,-1,a.u+1,2);Rd=y(QH,m,-1,a.u+1,2);f=Lc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(xb[c]=f);b[++Lc]=c;for(a.b[c]=0;;){L=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=fa;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==V)break a;Rd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Sd=y(I,s,-1,a.v+1,1);Td=y(I,s,-1,a.u+1,1);if(a.o.Pb){var XI=xb,lN=fa,zt,YI,Ch,Ne,At,Bt,Oa,Mj,Ct;Ch=y(I,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Ch[b[Oa]]=Oa;At=y(QH,m,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)zt=b[Oa],YI=XI[zt],Ne=IH(a,zt,YI),0!=Ne&&(VH(a,Ne,Ch,Sd,D),At[Ne]=!0);for(Oa=1;Oa<=a.v;++Oa)At[Oa]||VH(a,Oa,Ch,Sd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Bt=Ct=0;for(Mj=1;Mj<=a.A[Oa];++Mj){Ne=IH(a,Oa,a.H[Oa][Mj]);if(5==a.i[Ne])continue a;1==a.t[Ne]&&0!=WH(a,Ne,Oa)&&++Ct;2==a.t[Ne]&&(Bt=a.H[Oa][Mj])}if(0!=Ct)if(0<Bt){var ka=a,$I=Oa,tf=Ch,bd=Td,tc=void 0,Nj=void 0,Pc=void 0,Oe=void 0,Qc=void 0,fn=void 0,gn=void 0,hn=void 0,$d=void 0,cd=void 0,dd=void 0, +Dt=void 0,Oj=void 0,ae=void 0,Pj=void 0,Pe=void 0,Qj=void 0,Et=void 0,Rj=void 0,Qe=void 0,aJ=void 0,uf=void 0,bJ=void 0,Ft=void 0,Sj=void 0,vf=void 0,dd=1,Nj=$I,tc=y(I,s,-1,ka.u+1,1);for(tc[1]=$I;;){Dt=!1;for(cd=1;cd<=ka.A[Nj];++cd)if(Pc=ka.H[Nj][cd],!(Pc==tc[1]||Pc==tc[dd-1]))if(Oe=IH(ka,Nj,Pc),2==ka.t[Oe]&&5!=ka.i[Oe]){Nj=tc[++dd]=Pc;Dt=!0;break}if(!Dt)break}if(!(0==dd%2||2>ka.A[tc[dd]]||3<ka.A[tc[dd]])){vf=tc[1];Qc=tc[~~((dd+1)/2)];$d=tc[dd];uf=Qe=Pe=ae=0;Ft=Et=!1;for(cd=1;cd<=ka.A[vf];++cd)Pc= +ka.H[vf][cd],Oe=IH(ka,vf,Pc),1!=ka.t[Oe]||5==ka.i[Oe]||(0==ae?ae=Pc:Pe=Pc);0<tf[Pe]&&tf[ae]>tf[Pe]&&(fn=ae,ae=Pe,Pe=fn);Oj=ae;0==ae&&(Oj=Pe,Et=!0);for(cd=1;cd<=ka.A[$d];++cd)Pc=ka.H[$d][cd],Oe=IH(ka,$d,Pc),1!=ka.t[Oe]||5==ka.i[Oe]||(0==Qe?Qe=Pc:uf=Pc);0<tf[uf]&&tf[Qe]>tf[uf]&&(fn=Qe,Qe=uf,uf=fn);Rj=Qe;0==Qe&&(Rj=uf,Ft=!0);Pj=WH(ka,IH(ka,vf,ae),vf);Qj=WH(ka,IH(ka,vf,Pe),vf);aJ=WH(ka,IH(ka,$d,Qe),$d);bJ=WH(ka,IH(ka,$d,uf),$d);1<(0>Pj+Qj?-(Pj+Qj):Pj+Qj)||0!=aJ||0!=bJ?xr(ka.o,"Bad stereoinfo on allene !"): +(gn=ka.K[tc[dd-1]]-ka.K[$d],hn=ka.N[tc[dd-1]]-ka.N[$d],Sj=Math.sqrt(gn*gn+hn*hn),0.001>Sj&&(Sj=0.001),0<(ka.N[Rj]-ka.N[tc[dd-1]])*(gn/Sj)-(ka.K[Rj]-ka.K[tc[dd-1]])*(hn/Sj)?bd[Qc]=1:bd[Qc]=-1,Et&&(bd[Qc]*=-1),Ft&&(bd[Qc]*=-1),Oj==ae&&0>Pj&&(bd[Qc]*=-1),Oj==Pe&&0>Qj&&(bd[Qc]*=-1),tf[Oj]>tf[Rj]&&(bd[Qc]*=-1))}}else b:{var uc=a,vc=Oa,mN=XI,nN=Ch,oN=q,pN=r,qN=lN,jn=Td,kn=void 0,ed=void 0,Gt=void 0,Dh=void 0,Ca=void 0,Eh=void 0,Dd=void 0,Tj=void 0,be=void 0,Rb=void 0,ha=void 0,Kb=void 0,Re=void 0,ln=void 0, +fd=void 0,oa=void 0,mn=void 0,Kb=y(I,s,-1,4,1),ln=y(I,s,-1,4,1),Fh=uc,ce=vc,cJ=nN,Ht=mN,dJ=oN,eJ=pN,rN=qN,Lb=Kb,Uj=void 0,gd=void 0,nn=void 0,on=void 0,It=void 0,Vj=void 0,Vj=-1;0<Ht[ce]&&(Lb[++Vj]=Ht[ce]);for(gd=1;gd<=rN;++gd)dJ[gd]==ce&&(Lb[++Vj]=eJ[gd]),eJ[gd]==ce&&(Lb[++Vj]=dJ[gd]);for(gd=Vj+1;gd<Fh.A[ce];++gd){It=Fh.u+1;nn=1;c:for(;nn<=Fh.A[ce];++nn){Uj=Fh.H[ce][nn];for(on=0;on<gd;++on)if(Uj==Lb[on])continue c;cJ[Uj]<It&&(It=cJ[Uj],Lb[gd]=Uj)}}0==Ht[ce]&&0<Fh.y[ce]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]= +Lb[0],Lb[0]=-1):0<Fh.y[ce]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ca=Tj=Eh=Dh=mn=Dd=Rb=0;4>Ca;++Ca)0>=Kb[Ca]||(kn=IH(uc,vc,Kb[Ca]),ln[Ca]=WH(uc,kn,vc),0<ln[Ca]?(++Rb,mn=Kb[Ca],Eh=Kb[Ca]):0>ln[Ca]?(++Dd,Dh=Kb[Ca],Eh=Kb[Ca]):Tj=Kb[Ca]);be=Rb+Dd;oa=y(I,s,-1,4,1);fd=0;if(3==uc.A[vc]){if(1==Rb&&1==Dd||3==be&&0<Rb&&0<Dd){xr(uc.o,"Error in C3H stereospecification !");break b}Re=Kb[0];1==be?Re=Eh:2==be&&(Re=Tj);ha=GH(uc,vc,Re,Kb);oa[0]=Eh;oa[1]=-1;oa[2]=ha[2];oa[3]=ha[1];0<Rb?fd=1:fd=-1}else if(4==uc.A[vc])if(1== +be)ha=GH(uc,vc,Eh,Kb),oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],0<Rb?fd=1:fd=-1;else{Re=Kb[0];1<Tj&&(Re=Tj);1==Rb?Re=mn:1==Dd&&(Re=Dh);ha=GH(uc,vc,Re,Kb);ed=y(I,s,-1,4,1);for(Ca=0;4>Ca;++Ca)kn=IH(uc,vc,ha[Ca]),ed[Ca]=WH(uc,kn,vc);if(4==be){if(0==Rb||0==Dd){xr(uc.o,"Error in C4 stereospecification !");break b}if(1==Rb||1==Dd)oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],fd=ed[0];else{for(Ca=0;4>Ca;++Ca)-1==ed[Ca]&&(ed[Ca]=0);be=2}}else if(3==be)if(3==Rb||3==Dd)oa[0]=ha[0],oa[1]=ha[3],oa[2]= +ha[2],oa[3]=ha[1],0<Rb?fd=-1:fd=1;else{1==Rb?Rb=Gt=1:Dd=Gt=-1;for(Ca=0;4>Ca;++Ca)ed[Ca]==Gt&&(ed[Ca]=0);be=2}if(2==be)if(1==Rb&&1==Dd)ha[1]==Dh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==Dh&&(ha[2]=ha[3]),oa[0]=mn,oa[1]=Dh,oa[2]=ha[2],oa[3]=ha[1],fd=1;else{if(ed[0]==ed[1]||ed[1]==ed[2]){xr(uc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ed[0]?(oa[0]=ha[0],oa[1]=ha[2],oa[2]=ha[1],oa[3]=ha[3]):(oa[0]=ha[1],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[0]);1<Rb?fd=1:fd=-1}}var X=oa,Wj=Kb,ob=void 0;Wj[0]==X[1]?(ob= +X[0],X[0]=X[1],X[1]=ob,ob=X[2],X[2]=X[3],X[3]=ob):Wj[0]==X[2]?(ob=X[2],X[2]=X[0],X[0]=ob,ob=X[1],X[1]=X[3],X[3]=ob):Wj[0]==X[3]&&(ob=X[3],X[3]=X[0],X[0]=ob,ob=X[1],X[1]=X[2],X[2]=ob);Wj[1]==X[2]?(ob=X[1],X[1]=X[2],X[2]=ob,ob=X[2],X[2]=X[3],X[3]=ob):Wj[1]==X[3]&&(ob=X[1],X[1]=X[3],X[3]=ob,ob=X[2],X[2]=X[3],X[3]=ob);oa[2]==Kb[2]?jn[vc]=1:oa[2]==Kb[3]?jn[vc]=-1:xr(uc.o,"Error in stereoprocessing ! - t30");jn[vc]*=fd}}}Wa=new aH;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Wa.b.b+=ua);0<xb[u]&&XH(a,c,xb[c],Wa,Sd);var Gh=v[c],Mb=void 0,Xj=void 0,Hh=void 0,T=void 0,T=Rc,Mb=!1;0!=a.B[c]&&(Mb=!0);0!=Td[c]&&(Mb=!0);Hh=-1;for(Xj=1;Xj<=a.z;++Xj)if(a.r[Xj][0]==c){Hh=a.r[Xj][1];break}-1<Hh&&(Mb=!0);a.o.Ob&&0<a.e[c]&&(Mb=!0,Hh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:Gh?T="c":T=Eb;break;case 4:Gh?(T=Hf,0<a.y[c]&&(Mb=!0)):T=ic;break;case 5:Gh?T="o":T=pc;break;case 7:Gh?(T="p",0<a.y[c]&&(Mb=!0)):T=rc;break;case 8:Gh?T=vg:T=Fc;break;case 13:Gh?T=yg:T=Hc;Mb=!0;break;case 6:T= +Ic;Mb=!0;break;case 9:T=Tb;break;case 10:T=Jb;break;case 11:T=Db;break;case 12:T=$b;break;case 1:T=Xb;Mb=!0;break;case 19:T=sc;Mb=!0;break;case 20:T=wc;Mb=!0;break;case 21:T=xc;Mb=!0;break;case 22:T=yc;Mb=!0;break;case 18:Mb=!0,T=a.p[c],(G(T,wa)||G(T,Yc)||G(T,wb))&&(Mb=!1)}Mb&&(T=Sc+T,1==Td[c]?T+=vb:-1==Td[c]&&(T+="@@"),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=xa:T+=Ba,1<ck(a.B[c])&&(T+=ck(a.B[c]))),-1<Hh&&(T+=mb+Hh),T+=Vc);En(Wa.b,T);for(E=1;E<=fa;++E)if(q[E]==c||r[E]==c)d= +r[E],d==c&&(d=q[E]),j[c]<j[d]&&XH(a,q[E],r[E],Wa,Sd),9<E&&(Wa.b.b+="%"),Dn(Wa,l+(new S(E)).b);Rd[c]&&(Wa.b.b+=va)}return Wa.b.b}function DF(a){a=new OD(a);$E(a);return a} +function aF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)eE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function bF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&aF(a,c);0==a.A[d]&&aF(a,d)} +function RH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=IH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&aF(a,c)}}}function OH(a){var b;b=a.c.length;a.H=Ws([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function TH(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,s,-1,a.v+1,1);q=y(QH,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[IH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(QH,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(QH,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:PH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(QH,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function dE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(yE((a.K[b]+a.K[c])/2))),a.O[d]=N(M(yE((a.N[b]+a.N[c])/2)))}function SH(a,b){var c;for(c=1;c<=a.v;++c)EE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function CE(a,b){var c;c=(zD(),FD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function PH(a,b){return 2==a.t[b]?!0:!1}function EE(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function nF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Ws([b+5,2]),bH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function YE(a){var b;a.z=0;a.s=0;EF(a);for(b=1;b<=a.u;++b)a.E=b,nF(a);a.E=0} +function ZE(a){var b,c;b=y(aE,m,-1,4,1);bE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function VD(a,b){var c,d,e,f,g,j,h,n;c=y(aE,m,-1,4,1);bE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;bE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function AF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function dF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Sc)&&VG(c,Vc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=bk(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Kv(c,d+1);try{a.o.z=ZC(j,10)}catch(h){if(h=Wi(h),A(h,124))a.o.z=0;else throw h;}a.E=b;nF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ic)?4:G(d,pc)?5:G(d,rc)?7:G(d,Fc)?8:G(d,Tb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,$b)?12:G(d,Xb)?1:G(d,Hc)?13:G(d,Ic)?6:G(d,sc)?19:G(d,wc)?20:G(d,xc)?21:G(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=GG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=GG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=GG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=GG(c,g++);for(;45==e;)--d,e=GG(c,g++)}a.B[b]=d}}} +function ME(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new uD(b);try{for(;b.k=nD(b,b.b),b.k<b.j;)d=KE(ZC(qD(b),10)).b,c=e=KE(ZC(qD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Wi(f),A(f,124))Bn(f);else throw f;}}function XH(a,b,c,d,e){b=IH(a,b,c);5!=a.i[b]&&PH(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),En(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Uc)} +function oF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,xr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:xr(a.o,"Stereomarking allowed only on single and double bonds!")} +function VH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=IH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=IH(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=IH(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=IH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))xr(a.o,"Not unique E/Z geometry !");else{j=IH(a,b,e);f=IH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=IH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function NH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=IH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(PH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function WH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function cF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=NH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function fE(a){FH(this);this.o=a;this.z=this.v=this.u=0} +function LE(a,b){var c,d,e,f,g,j,h;fE.call(this,a);f=l;j=IE(b);if(null!=j){h=new tD(b,j,!0);for(e=1;4>=e;++e)f=JE(h,j);g=KE(ZC(no(f.substr(0,3)),10)).b;c=KE(ZC(no(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)pF(this),f=JE(h,j),this.K[e]=(new SG(PG(no(f.substr(0,10))))).b,this.N[e]=-(new SG(PG(no(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=no(f.substr(31,d-31)),dF(this,e,d),62<=f.length&&(f=no(f.substr(60,3)),0<f.length&&(f=KE(ZC(f,10)).b,0<f&&(this.E=e,a.z=f,nF(this),this.E=0)));for(e=1;e<=c;++e)wF(this), +f=JE(h,j),this.I[e]=KE(ZC(no(f.substr(0,3)),10)).b,this.J[e]=KE(ZC(no(f.substr(3,3)),10)).b,g=KE(ZC(no(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=KE(ZC(no(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);OH(this);AF(this);cE(this);for($E(this);(h.k=nD(h,h.b),h.k<h.j)&&!(null==(f=qD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new sD(f);qD(g);qD(g);j=KE(ZC(qD(g),10)).b; +for(e=1;e<=j;++e)c=KE(ZC(qD(g),10)).b,this.B[c]=KE(ZC(qD(g),10)).b}if(0==f.indexOf("M APO")){g=new sD(f);qD(g);qD(g);j=KE(ZC(qD(g),10)).b;for(e=1;e<=j;++e)c=KE(ZC(qD(g),10)).b,f=KE(ZC(qD(g),10)).b,this.E=c,Y(this,0),dF(this,this.u,sc+f),this.E=0}}RH(this);$E(this)}} +function HF(a,b){var c,d,e,f,g;fE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));VG(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new sD(b);d=KE(ZC(qD(f),10)).b;e=KE(ZC(qD(f),10)).b;for(c=1;c<=d;++c)g=qD(f),pF(this),dF(this,this.u,g),this.K[c]=(new SG(PG(qD(f)))).b,this.N[c]=-(new SG(PG(qD(f)))).b;for(c=1;c<=e;++c)if(wF(this),this.I[c]=KE(ZC(qD(f),10)).b,this.J[c]=KE(ZC(qD(f),10)).b,this.t[c]=KE(ZC(qD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;OH(this);AF(this);cE(this)}catch(j){j=Wi(j);if(A(j,124)){j.Ic();this.u=0;return}throw j;}RH(this);$E(this)}} +function OE(a,b,c){var d,e,f;fE.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(pF(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))wF(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;$E(this);cE(this)} +function gF(a,b,c){var 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b,c,d;a.kb&&(null==a.J&&(a.J=l),d=a.I.a,c=a.C.b-a.Y,b=a.Y,X(d,DC),KA(d,0,0,c,b),a.ob?(X(d,(Uz(),Zz)),kD(d,-1,0,c,b-1)):(X(d,EC),Y(d,0,0,c-1-2,0),X(d,jA(DC)),Y(d,0,b-1,c-1,b-1),Y(d,c-1,0,c-1,b-1)),uD(d,a.X),X(d,(Uz(),aA)),-1!=a.J.toLowerCase().indexOf(he)&&X(d,bA),vD(d,a.J,10,15),wD(a.Ub,a.I,a.Y,a.C.a-a.Y))} +function xD(a){var b,c,d,e;if(a.lb){d=a.Q.a;c=a.Y;b=a.C.a-2*a.Y-a.S;X(d,DC);KA(d,0,0,c,b);a.ob?(X(d,(Uz(),Zz)),Y(d,0,b-1,c,b-1),e=yD*(a.Y+a.S)+2,Y(d,0,e,c,e),Y(d,0,e,0,b),Y(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,EC),Y(d,0,0,0,b-1),Y(d,0,yD*a.Y,b-1,yD*a.Y),X(d,jA(DC)),Y(d,c-1,0,c-1,b-1-a.Y),Y(d,0,b-1,c-1,b-1));for(b=3;b<=yD+2;++b)jD(a,d,1,b);wD(a.Ub,a.Q,0,2*a.Y+a.S)}} +function zD(a){var b,c,d,e;if(a.mb){e=a.cb.a;c=a.C.b-a.Y;b=a.C.a-3*a.Y-a.S;X(e,a.t);KA(e,0,0,c,b);d=a.db?(gB(),jB):(gB(),lB);if((gB(),hB)==(gB(),hB))d==jB?e.a=mb:e.a=lb;d=new sz(a.eb);(e.n=d)&&d&&(e.b=' strokeweight="'+d.e+'px" ');for(d=1;d<=a.ub;++d){var f=a.fb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,G=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,da=D=Q=void 0,J=h=q=r=r=G=u=L=j=V=V=v=L=J=q=V=L=u=da=q=J=n=Q=o=v=v=G= +J=void 0,D=Q=1,n=2,da=3;f.w&&(eD(f),bD(f.n,1,f.n.ub,0),f.w=!1);n*=f.n.B;da*=f.n.B;j=1;0.7>f.n.B&&(j=1.2);j=N(M(AD(13*f.n.B*j)));BD(f.n,j);f.n.A&&(X(g,(Uz(),aA)),kD(g,0,0,f.n.C.b-1,f.n.C.a-1));if(0!=f.t){if(-1==f.j){o=N(M(Math.round(12*n)));for(j=1;j<=f.t;++j)0<f.d[j]&&7>f.d[j]&&(X(g,(BC(),IC)[f.d[j]]),h=g,r=K(f.J[j]-o/2),V=K(f.M[j]-o/2),L=u=o,lD(h,!0),mD(h,nD(h,r,V,u,L)));for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],0!=f.d[h]&&f.d[h]==f.d[o]&&(X(g,(BC(),IC)[f.d[h]]),J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*da*Q,J=3*da*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.J[h]+q),r[0]=K(f.M[h]-J),V[1]=K(f.J[o]+q),r[1]=K(f.M[o]-J),V[2]=K(f.J[o]-q),r[2]=K(f.M[o]+J),V[3]=K(f.J[h]-q),r[3]=K(f.M[h]+J),o=g,h=V,lD(o,!0),mD(o,CD(o,h,r,4,!0)))}for(j=1;j<=f.u;++j){X(g,(Uz(),aA));h=f.H[j];o=f.I[j];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[o]&&X(g,(BC(),IC)[f.d[h]]);if(3==f.B[j]||4==f.B[j])r=h,h=o,o=r;L=f.J[h];u=f.M[h];V=f.J[o];r=f.M[o];if(1!=f.s[j]||0!=f.B[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D= +1),Q/=D,D=J/D;switch(f.s[j]){case 2:10<=f.B[j]&&X(g,eA);q=n*Q;J=n*D;Y(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));Y(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));X(g,aA);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));Y(g,o,h,V,r);L=N(M(Math.round(da*Q)));u=N(M(Math.round(da*D)));Y(g,o+L,h-u,V+L,r-u);Y(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,G=u-(u-r)/10*h,Y(g,N(M(Math.round(v))),N(M(Math.round(G))),N(M(Math.round(v))),N(M(Math.round(G))));uD(g,f.n.k);o=DD(f.n.n);J=f.e[j];h=rb;null!=J&&(h=J);J=oB(f.n.n,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));X(g,eA);vD(g,h,L,q);X(g,aA);break;default:if(1==f.B[j]||3==f.B[j])q=da*Q,J=da*D,G=y(I,s,-1,3,1),v=y(I,s,-1,3,1),G[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),G[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),G[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=G,r=v,lD(o,!0),mD(o,CD(o,h,r,3,!0));else if(2==f.B[j]||4==f.B[j]){q=da*Q;J=da*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,G=u-(u-r)/10*h,o=h/10,Y(g,N(M(Math.round(v+q*o))),N(M(Math.round(G-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(G+J*o))))}else Y(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(cD,m,-1,f.t+1,1);Q=y(I,s,-1,f.t+1,1);for(j=1;j<=f.u;++j)h=f.H[j],o=f.I[j],n=f.J[h],r=f.J[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];uD(g,f.n.k); +o=DD(f.n.n);J=y(Hs,m,1,f.t+1,0);V=y(I,s,-1,f.t+1,1);r=y(I,s,-1,f.t+1,1);n=y(ED,m,54,f.t+1,0);u=2;1!=f.n.B&&(u=N(M(AD(2*f.n.B))));for(j=1;j<=f.t;++j)h=FD(f,j),(null==h||1>h.length)&&(h=ta),3==f.b[j]&&0<f.z[j]&&0==f.A[j]?(J[j]=h,V[j]=r[j]=oB(f.n.n,h),n[j]=GD(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.J[j],G=!0,1<Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/3&&(G=!1),2<Q[j]&&(G=!1),1==Q[j]&&(0>=D[j]-f.J[j]?0-(D[j]-f.J[j]):D[j]-f.J[j])<25*f.n.B/10&&(L=!0),q=h,tb=l,f.n.Kb&&0<f.x[j]&&(tb+=Ub,1<f.x[j]&& +(tb+=f.x[j])),v=l,0!=f.A[j]&&(1<ak(f.A[j])&&(v+=ak(f.A[j])),0<f.A[j]?v+=ua:v+=xa),L||!G?h=h+tb+v+l:h=v+tb+l+h,G||(q=h),J[j]=h,q=oB(f.n.n,q),v=oB(f.n.n,h),V[j]=q,r[j]=v,v=n[j]=GD(f,u,j,q,v,o,L),L=v.c+u+1,q=v.d+o+u,X(g,f.n.t),-1==f.j&&0!=f.d[j]&&X(g,(BC(),IC)[f.d[j]]),KA(g,v.c,v.d,v.b,v.a),1==f.j?0!=f.d[j]?X(g,(BC(),IC)[f.d[j]]):X(g,(Uz(),aA)):X(g,(BC(),FC)[f.b[j]]),vD(g,h,L,q));for(h=1;h<=f.y;++h)j=f.q[h][0],q=V[j],v=r[j],L=N(M(AD(f.J[j]-q/2))),q=N(M(AD(f.M[j]+~~(o/2)-1))),X(g,(Uz(),eA)),vD(g,ba+f.q[h][1], +L+v,q);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Uz(),bA):(Uz(),hA)),0<f.D&&106!=f.n.c&&(v=n[f.D],kD(g,v.c,v.d,v.b,v.a)),0<f.E&&(h=f.H[f.E],o=f.I[f.E],J=f.J[o]-f.J[h],Q=f.M[o]-f.M[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(da+1)*Q,J=(da+1)*D,G=y(I,s,-1,5,1),v=y(I,s,-1,5,1),G[0]=N(M(AD(f.J[h]+q))),G[1]=N(M(AD(f.J[o]+q))),v[0]=N(M(AD(f.M[h]-J))),v[1]=N(M(AD(f.M[o]-J))),G[3]=N(M(AD(f.J[h]-q))),G[2]=N(M(AD(f.J[o]-q))),v[3]=N(M(AD(f.M[h]+J))),v[2]=N(M(AD(f.M[o]+J))),G[4]=G[0],v[4]=v[0],106!=f.n.c&&(da= +g,j=G,Q=v,da.n&&(lD(da,!1),mD(da,CD(da,j,Q,5,!0)))),106==f.n.c&&HD(f,f.H[f.E],f.I[f.E]))){da=0;for(j=1;j<=f.t;++j)0<f.a[j]&&++da;if(da>~~(f.t/2))for(j=1;j<=f.t;++j)0<f.a[j]?f.a[j]=0:f.a[j]=1;X(g,(Uz(),bA));for(j=1;j<=f.t;++j)0<f.a[j]&&(v=n[j],kD(g,v.c,v.d,v.b,v.a))}}}a.z||(a.ob?(X(e,(Uz(),Zz)),Y(e,c-1,0,c-1,b-1)):(X(e,jA(DC)),Y(e,c-1,0,c-1,b-1),X(e,DC),Y(e,c-2,0,c-2,b-1),X(e,EC),Y(e,c-3,0,c-3,b-1)));a.Fb&&(d=~~((c-48)/2),X(e,(Uz(),eA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new wA(Vb,0,13),a.W=new nB(a.T),null!=a.bb&&(d=oB(a.W,a.bb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Uz(),aA)),uD(e,a.T),vD(e,a.bb,c,b)));wD(a.Ub,a.cb,a.Y,2*a.Y+a.S)}} +function sD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Y/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.n&&(lD(b,!1),mD(b,CD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function ID(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;X(d,DC);KA(d,0,0,b,c);a.ob?(X(d,(Uz(),Zz)),c=14*(a.Y+a.S),kD(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,jA(DC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,EC),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)jD(a,d,b,1),jD(a,d,b,2);a.c=c;wD(a.Ub,a.Qb,0,0)}} +function pD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);oD(a,b,c+o-j,f,d-4-j-1,e,h)} +function JD(a,b,c){var d,e,f,g,j,h;KD(a,c);if(0==b.indexOf("$RXN")){a.Fb=!0;a.jb=!0;j=LD(b);b=new vC(b,j,!0);e=l;for(d=1;5>=d;++d)e=MD(b,j);d=ND(aC(eo(e.substr(0,3)),10)).a;g=ND(aC(eo(e.substr(3,3)),10)).a;MD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=MD(b,j),null==h||F(h,"$MOL"));)f+=h+j;a.fb[++a.ub]=new OD(a,f)}bD(a,1,d,1);bD(a,d+1,d+g,3)}else{a.Fb=!1;a.Z=new OD(a,b);if(!a.Z||0==a.Z.t)return a.kb=!0,a.J="ERROR - problems in reading/processing MOL input",ZC(a),!1;null!=a.i&&a.Z&&PD(a.Z,a.i,!0);null!=a.j&& +a.Z&&PD(a.Z,a.j,!1);j=QD(a.Z,!1);if(1==j)a.fb[++a.ub]=a.Z;else{a.jb=!0;for(e=1;e<=j;++e)a.fb[++a.ub]=new RD(a,a.Z,e)}a.e=1;a.Z=a.fb[a.e];bD(a,1,j,0)}c&&ZC(a);return!0}function Lq(a,b){a.kb=!0;a.J=b}function BD(a,b){100>b&&(!KC[b]&&(KC[b]=new wA(Vb,0,b)),!MC[b]&&ps(MC,b,new nB(KC[b])),a.k=KC[b],a.n=MC[b])} +function Pq(a,b){var c,d;if(0==b)return!1;YC(a);c=a.c;a.c=b;if(300>=b)switch(a.nb=!0,a.lb=!0,b){case 102:gD(a);break;case 110:a.mb=!0;a.c=c;a.$.a!=a.$.b&&a.$.a.b!=a.$.b?a.f&&(++a.ub,a.e=a.ub,a.f=!1):(a.kb=!0,a.J="No more undo");if(!(a.$.a!=a.$.b&&a.$.a.b!=a.$.b))break;SD(a,TD(a.$));a.mb=!0;break;case 111:a.c=c;if(a.$.a.c)a.f&&(++a.ub,a.e=a.ub,a.f=!1);else{a.kb=!0;a.J="No more redo";break}if(!a.$.a.c)break;d=a.$;if(!d.a.c)throw new av("Cannot redo. Index is out of range.");if(!d.a.c)throw new av(Yb); +d.a=d.a.c;SD(a,d.a.a);a.mb=!0;break;case 152:a.c=c;d=a.Hb;d.a<d.c-1?(++d.a,d=Wt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Lq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=UD(d),VD(a,d,!1,!0),null!=a.sb&&xC(a.sb,null));break;case 151:a.c=c;d=a.Hb;0<d.a?(--d.a,d=Wt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Lq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=UD(d),VD(a,d,!1,!0),null!=a.sb&&xC(a.sb,null));break;case 101:a.Lb&&WD(a.Lb);a.Lb=new XD(1,a);a.c=c;break;case 107:!a.Db?a.Db=new YD(a):a.Db.gc.c.$?ZD(a.Db.gc.c):$D(a.Db);break;case 114:a.b&& +WD(a.b);a.b=new XD(0,a);a.c=c;break;case 103:a.mb=!0;a.pb=!0;a.c=c;break;case 105:a.mb=!0;a.q&&a.gb&&(a.gb=!1,aE(a.Z),a.c=c);a.y=1;break;case 109:a.c=c;d=bE(a.Z);if(2==d){a.kb=!0;a.J="Copying the agent not possible !";break}d=y(cD,m,-1,4,1);dD(a.Z,d);a.mb=!0;a.Z=new QC(a.Z);d=K(~~((a.C.b-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;cE(a.Z);a.fb[++a.ub]=a.Z;a.e=a.ub;break;case 104:0<a.Z.D?(a.mb=!0,dE(a.Z,a.Z.D),a.Z.D=0,$C(a)):0<a.Z.E&&(a.mb=!0,eE(a.Z,a.Z.E),a.Z.E=0,$C(a));fE(a.Z);break;case 213:a.c= +c;if(!a.E){var e,f,g,j;j=new dB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new WA(c),bB(j,g),g.c=c,nz(g.d,a);ly(a,j);a.E=j}cB(a.E,a,a.F.a,a.F.b)}else{a.lb=!0;a.nb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(WD(a.o),a.o=null);0==a.Z.D&&(a.o=new XD(2,a));a.d=18;break;case 1301:a.d=19;break;case 1302:a.d= +20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.mb=!0,a.d!=a.Z.b[a.Z.D]&&18!=a.d&&(a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,$C(a)),18==a.d&&(d=ko((Mq(),Nq).gc.a.gb,ch),gE(a.Z,a.Z.D,d),$C(a)),fE(a.Z))}ZC(a);return!0} +function Iq(a){var b,c,d;d=UC(a);c=l;if(a.Fb){var e,f,g;g=js([4,a.ub+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.ub;++b)bE(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(hE(g[1][0],3)+hE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ja+iE(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ja+iE(a.fb[g[3][b]],d)}else 1<a.ub&&(a.Z=new jE(a,a.fb,a.ub)),c=iE(a.Z,d),1<a.ub&&(a.Z=a.fb[a.e]);return c} +function kE(a,b,c,d){var e;e=c;var f=d,g,j;(g=lE(b),j=0!=(b.e&2),g||j)?(a.Fb?cB((!a.w&&(a.w=iD(a,!0)),a.w),a,e,f):cB((!a.v&&(a.v=iD(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.kb=!1;a.Sb=c-a.Y;a.Tb=d-(2*a.Y+a.S);a.kb=!0;a.J=l;a.gb=mE(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;14>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=yD+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Mb=!0,a.kb=!0,a.J="Next ring will be added as spiro",ZC(a), +!0;if(113==d)if(a.Ib)a.kb=!0,a.J="Move one atom",ZC(a);else return!0;if(!a.Rb&&1201==d||!a.Cb&&107==d||!a.Ob&&201==d||!a.jb&&103==d||!a.tb&&!a.q&&105==d||!a.Fb&&109==d||214==d)return!1;e=Pq(a,d)}else{if(d>a.C.a-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)dE(a.Z,a.Z.D),a.Z.D=0,$C(a);else{if(106==a.c)return!0;if(108==a.c)nE(a.Z,a.Z.D,0),$C(a);else if(157==a.c)nE(a.Z,a.Z.D,1),$C(a);else if(158==a.c)nE(a.Z,a.Z.D,-1),$C(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O= +1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.i[1]=a.Z.t,a.Z.i[0]=a.Z.D,a.Z.E=0):$C(a);else if(206<=a.c&&229>=a.c)a.O=2,oE(a.Z),$C(a);else if(230==a.c)a.O=3,$C(a);else if(233<=a.c&&262>a.c)pE(a.Z,!1),$C(a),a.O=3;else if(107==a.c){if(a.Db.b)return!0;gE(a.Z,a.Z.D,ko(a.Db.e.gc.a.gb,ch));a.Z.k=!0;$C(a)}else if(105==a.c)qE(a.Z),$C(a);else if(113!=a.c)if(300<a.c){if(a.d!=a.Z.b[a.Z.D]||18==a.d)a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=ko((Mq(),Nq).gc.a.gb,ch),1>d.length&&(d=Qc),gE(a.Z,a.Z.D, +d)),$C(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,oE(a.Z),$C(a);else if(0<a.Z.E)if(104==a.c)eE(a.Z,a.Z.E),a.Z.E=0,$C(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.a[d.H[c]]&&0<d.a[d.I[c]])Lq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;dE(d,c);d.a[c]=0}a.Z.E=0;$C(a)}else if(201==a.c)rE(a.Z,a.Z.E),$C(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),$C(a),a.Z.B[a.Z.E]= +0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,$C(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,$C(a);else if(206<=a.c&&229>=a.c)a.O=2,oE(a.Z),$C(a);else if(107==a.c){if(!a.Db.b)return!0;d=ko(a.Db.e.gc.a.gb,ch);a.Z.s[a.Z.E]=9;a.Z.e[a.Z.E]=d;$C(a)}else 105==a.c?(a.kb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.ub||a.pb){if(201>=a.c)return!1;++a.ub;a.e=a.ub;a.fb[a.ub]=new hD(a);a.Z=a.fb[a.ub];a.pb=!1;202<=a.c&&204>=a.c||205==a.c?(sE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D= +1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.i[0]=1,a.Z.i[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,oE(a.Z)):300<a.c?(sE(a.Z),a.Z.b[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=ko((Mq(),Nq).gc.a.gb,ch),1>d.length&&(d=Qc),gE(a.Z,1,d))):230==a.c?tE(a,null,!0):233<=a.c&&262>a.c?(sE(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,pE(a.Z,!0)):NB();$C(a)}else e=!1;e&&(fE(a.Z),a.lb=!1,a.nb=!1,a.mb=!0,ZC(a))}return e} +function uE(a,b,c,d){var e,f;if(a.z||!a.hb||lE(b))return!0;a.kb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Sb;f=d-a.Tb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,j,h,n,o,r,q;b.D=0;b.J[0]=e;b.M[0]=f;g=vE(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.i[b.v];n=b.i[b.v-1];j=b.J[g]-b.J[n];h=b.M[g]-b.M[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.J[n];q=f-b.M[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.v)dE(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.i[0]]&&(o=b.G[b.i[0]][1],o==b.i[1]&&(o=b.G[b.i[0]][2]),j=b.J[b.i[0]]-b.J[o],h=b.M[b.i[0]]-b.M[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.J[o],q=f-b.M[o],e=q*j-r*h,r=b.J[b.i[1]]-b.J[o],q=b.M[b.i[1]]-b.M[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.i[0],Z(b,0),eE(b,e),0<vE(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){Lq(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;Z(b,N(M(Math.round(h))));b.i[b.v]=b.t;0<vE(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Lq(b.n,e+l)}else j=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(j/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(113==a.c&&0<a.Z.D)a.ib||(a.ib= +!0),b=a.Z,0<b.D&&(e=b.D,b.J[e]=c,b.M[e]=d);else if(mE(b)||lE(b))XC(a.Z,e),a.O=5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=y(cD,m,-1,4,1);dD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.b-b.n.Y&&0<h&&h<b.n.C.a-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;YC(a);a.mb=!0;ZC(a);a.Sb=c;a.Tb=d;return!0} +function wE(a,b,c,d){var e,f,g;if(!(a.z&&null==a.rb||lE(b))){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.ub;++b){e=a.fb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((BC(),JC)?350:170)+1,q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.t;++q)n=j-e.J[q],o=h-e.M[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;xE(a,a.fb[b].D);113==a.c&&0>e&&(g=!1,a.fb[b].E=0);break a}else if(xE(a,0),0<a.fb[b].D||0<a.fb[b].E)a.fb[b].D= 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2:c=y(cD,m,-1,2,1);OG(a,a.D,25*a.n.B,c);a.J[a.t]=c[0];a.M[a.t]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.z[a.D]&&!(c=a.G[a.D][g],e=a.J[a.D]-a.J[c],f=a.M[a.D]-a.M[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.J[a.t]=a.J[a.D]+25*a.n.B*e/j,a.M[a.t]=a.M[a.D]+25*a.n.B*f/j,0==vE(a,a.t)||g==a.z[a.D]);++g);break;default:--a.t;Lq(a.n,"Are you trying to draw an hedgehog ?");a.n.O=9;return}a.z[a.t]= +1;++a.z[a.D];zE(a);a.s[a.u]=1;203==a.n.c&&(a.s[a.u]=2);204==a.n.c&&(a.s[a.u]=3);a.H[a.u]=a.D;a.I[a.u]=a.t;201==a.n.c&&rE(a,a.u);a.G[a.t][1]=a.D;a.G[a.D][a.z[a.D]]=a.t;a.K[a.u]=N(M(AD((a.J[a.D]+a.J[a.t])/2)));a.N[a.u]=N(M(AD((a.M[a.D]+a.M[a.t])/2)));a.L=a.J[a.t];a.O=a.M[a.t]} +function pE(a,b){var c;a.F=a.D;c=0;if(233==a.n.c||237==a.n.c||236==a.n.c||239==a.n.c||251==a.n.c||252==a.n.c)Z(a,0),a.D=a.t,a.p=!0,Z(a,0),a.p=!1,a.D=a.t-1,Z(a,0),a.D=a.t-2,Z(a,0),237==a.n.c&&(a.b[a.t]=10,a.b[a.t-1]=10,a.b[a.t-2]=10),236==a.n.c&&(a.b[a.t]=9,a.b[a.t-1]=9,a.b[a.t-2]=9),239==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t-2]=5,a.b[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),252==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t-2]=4,a.b[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),251==a.n.c&&(a.b[a.t]=5,a.b[a.t-1]=5,a.b[a.t- +2]=5,a.b[a.t-3]=7,a.s[a.u]=2),c=4;else if(244==a.n.c)Z(a,0),a.b[a.t]=4,a.D=a.t,Z(a,0),a.b[a.t]=8,a.D=a.t,a.p=!0,Z(a,0),a.p=!1,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,a.D=a.t-2,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,c=5;else if(234==a.n.c)Z(a,0),a.b[a.t]=4,a.D=a.t,a.n.yb&&nE(a,a.D,1),Z(a,0),a.b[a.t]=5,a.s[a.u]=2,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.n.yb?(a.s[a.u]=1,nE(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.b[a.t]=5,a.D=a.t-1,Z(a,0),a.b[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)Z(a,0),a.D= 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if(258==a.n.c)Z(a,0),a.b[a.t]=4, +c=1;else if(259==a.n.c)Z(a,0),a.b[a.t]=5,c=1;else if(246==a.n.c)Z(a,0),a.D=a.t,Z(a,0),c=2;else if(247==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),c=3;else if(248==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),c=4;else if(253==a.n.c){var d,e,f,g,j,h,n,o,r,q,u;if(a.n.Pb){c=0;o=a.n.Pb;for(n=1;n<=o.y;++n)d=o.q[n][0],1==o.q[n][1]&&(c=d);d=a.t;n=a.D;Z(a,0);e=a.J[a.t];g=a.M[a.t];dE(a,a.t);e=a.J[n]-e;g=a.M[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.t;++h)sE(a),a.b[a.t]=o.b[h],a.A[a.t]=o.A[h], +a.x[a.t]=o.x[h],a.J[a.t]=o.J[h],a.M[a.t]=o.M[h];for(h=1;h<=o.u;++h)zE(a),a.H[a.u]=o.H[h]+d,a.I[a.u]=o.I[h]+d,a.s[a.u]=o.s[h];cE(a);a.D=c+d;Z(a,0);o=a.J[a.t];q=a.M[a.t];dE(a,a.t);f=a.J[c+d]-o;j=a.M[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.t;++h)a.J[h]-=o,a.M[h]-=q,r=a.J[h]*f+a.M[h]*j,u=a.M[h]*f-a.J[h]*j,a.J[h]=r,a.M[h]=u,r=-a.J[h]*e+a.M[h]*g,u=-a.M[h]*e-a.J[h]*g,a.J[h]=r,a.M[h]=u,a.J[h]+=a.J[n],a.M[h]+=a.M[n];zE(a);a.H[a.u]=n;a.I[a.u]=c+d;cE(a);b&&(dE(a,n),eD(a))}c=4}PG(a,c);a.D=a.F;b&& +(a.D=0)} +function OG(a,b,c,d){var e,f,g,j,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];j=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*j)?(g=a.J[b]-a.J[e],j=a.M[b]-a.M[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.J[e]+h*g-c*j,d[1]=a.M[e]+c*g+h*j):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,j=a.M[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*j/h)} +function oE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.n.c){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])QG(a,j,f,h);else if(!a.n.gb&&!a.n.Mb)n=a.D,Z(a,0),a.D=a.t,QG(a,j,f,h);else{a.n.Mb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Lq(a.n,"ERROR - cannot add aromatic spiro ring 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+b?d=a.G[c][1]:d=a.G[c][2],o=b,b=c,c=o);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(u=-u,o=0);q=a.J[b]+r*e-u*g;u=a.M[b]+u*e+r*g;for(d=1;d<=j;++d)sE(a),r=f*(d+0.5)+3.141592653589793*o,a.J[a.t]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.M[a.t]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j-1&&(a.J[a.t]= +a.J[c],a.M[a.t]=a.M[c])):(d==j-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)sE(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)zE(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[NG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[NG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.b[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.b[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.b[a.t-2]=5);h=y(I,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(AD((a.J[b]+a.J[e])/2))),a.N[c]=N(M(AD((a.M[b]+a.M[e])/ +2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-j;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;zE(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=N(M(AD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=N(M(AD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(zE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=N(M(AD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(AD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(zE(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=N(M(AD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(AD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-j;for(f=a.t;f>d;--f)if(0< +h[f]&&(dE(a,f),3==a.b[h[f]])){o=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(o+=a.s[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.s[c]=1}0<a.D&&PG(a,j);-1<n&&(a.D=n)} +function QG(a,b,c,d){var e,f,g,j,h,n;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;n=a.M[a.D]+d*e;for(g=1;g<=b;++g)sE(a),j=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.M[a.t]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function PG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=vE(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function NG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function RG(a,b,c){var d,e,f,g;e=oh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(mt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)mt(c[d])&&!at(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)gt(c[d],e)&&(b[d]=g,c[d]=oh,++f);if(f==a.t)break}return g==a.t} +function eD(a){var b,c,d;b=y(cD,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{dD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;fD(a)}} +function dD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function nE(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=SG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.b[b]){case 2:2<d&&Lq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Lq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Lq(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Lq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Lq(a.n,"Charge change not possible on the halogen !");break;case 18:Lq(a.n, +"Use X button to change charge on the X atom !")}} +function QD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(I,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++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.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.t;++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.t;1<=c;--c)a.a[c]!=d&&dE(a,c);eD(a);Lq(a.n,"Smaller part(s) removed !");return 1} +function vE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function AE(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];fE(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),fE(a));4==a.s[d]&&(a.s[d]=1)}} +function MG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function cE(a){var b;TG(a);b=a.s.length;a.K=y(I,s,-1,b,1);a.N=y(I,s,-1,b,1);fD(a);fE(a)} +function sE(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(I,s,-1,c,1),fG(a.b,b,a.b.length),a.b=b,b=y(I,s,-1,c,1),fG(a.A,b,a.A.length),a.A=b,b=y(I,s,-1,c,1),fG(a.x,b,a.x.length),a.x=b,b=y(I,s,-1,c,1),fG(a.d,b,a.d.length),a.d=b,b=y(Hs,m,1,c,0),fG(a.c,b,a.c.length),a.c=b,b=y(Hs,m,1,c,0),fG(a.o,b,a.o.length),a.o=b,b=y(cD,m,-1,c,1),fG(a.J,b,a.J.length),a.J=b,b=y(cD,m,-1,c,1),fG(a.M,b,a.M.length),a.M=b,b=js([c,7]),fG(a.G,b,a.G.length),a.G=b,c=y(I,s,-1,c,1),fG(a.z,c,a.z.length),a.z=c);a.b[a.t]= +3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function GD(a,b,c,d,e,f,g){var j;j=N(M(AD(a.J[c]-d/2)));g||(j-=e-d);a=N(M(AD(a.M[c]-~~(f/2))));return new Vy(j-1-b,a-b,e+1+2*b,f+2*b)} +function zE(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(I,s,-1,b,1),fG(a.H,c,a.H.length),a.H=c,c=y(I,s,-1,b,1),fG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),fG(a.s,c,a.s.length),a.s=c,c=y(I,s,-1,b,1),fG(a.B,c,a.B.length),a.B=c,c=y(I,s,-1,b,1),fG(a.K,c,a.K.length),a.K=c,c=y(I,s,-1,b,1),fG(a.N,c,a.N.length),a.N=c,b=y(Hs,m,1,b,0),fG(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null} +function iE(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(BC(),aa);j+="JME 2013-10-12 "+new tG+"\n \n";j+=hE(a.t,3)+hE(a.u,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){j+=FE(0.055999999999999994*(a.J[e]-c),10,4)+FE(0.055999999999999994*(g-a.M[e]),10,4)+FE(0,10,4);h=FD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+hE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=hE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:UG(a,e)&&(g=2),c=hE(a.H[e],3)+hE(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=hE(a.I[e],3)+hE(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=hE(a.I[e],3)+hE(a.H[e],3)),j+=c+hE(g,3)+hE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+="M CHG 1"+hE(e,4)+hE(a.A[e],4)+aa);return j+"M END\n"} +function HE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,G,J,Q,tb,V,L,da,Ec,eg,Ab,Nd,Od,Pd,ob,Fc;r=y(I,s,-1,a.t+10,1);q=y(I,s,-1,a.t+10,1);n=y(I,s,-1,a.t+1,1);o=y(I,s,-1,7,1);Ab=y(I,s,-1,a.t+1,1);v=y(VG,m,-1,a.t+1,2);D=y(VG,m,-1,a.u+1,2);da=0;if(0==a.t)return l;QD(a,!0);eg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){eg=!1;break}if(a.n.s&&eg){WG(a);AE(a);XG(a,D);YG(a,v,D);var Hb,td,gf,ac,xe,ud,vd,gb,WH,Td,w,ya,Fm,Gm,us,of,Pa,Hm,Im,Ic,Jm;Hb=y(I,s,-1,a.t+1,1);td=y(I,s,-1,a.t+1,1);gb=y(ZG,m,-1,a.t+1,3);var vs=a.t,Km, +qh,ws,qg,Ej,Fe,pf;Ej=y(ZG,m,-1,vs+2,3);Fe=y(I,s,-1,100,1);pf=5;qg=0;Fe[0]=3;Ej[1]=xh;Ej[2]=yh;ws=2;if(!(3>vs))for(;pf<Fe[qg]*Fe[qg];){qh=0;for(Km=!0;Km&&qh<=qg&&pf>=Fe[qh]*Fe[qh];)0==pf%Fe[qh]?Km=!1:++qh;if(Km){Ej[++ws]=jt(pf);if(ws>=vs)break;qg<Fe.length-1&&(++qg,Fe[qg]=pf)}pf+=2}for(w=1;w<=a.t;++w){for(ya=Im=1;ya<=a.u;++ya)(a.H[ya]==w||a.I[ya]==w)&&(Im*=a.f[ya]);Hm=a.b[w];18==Hm&&(Jm=a.o[w],ud=Jm.charCodeAt(0)-65+1,vd=0,1<Jm.length&&(vd=Jm.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Hm=28*ud+vd); +of=0;-2>a.A[w]?of=1:-2==a.A[w]?of=2:-1==a.A[w]?of=3:1==a.A[w]?of=4:2==a.A[w]?of=5:2<a.A[w]&&(of=6);Ic=1;gb[w]=jt(Im);Ic*=126;gb[w]=et(gb[w],jt(a.x[w]*Ic));Ic*=7;gb[w]=et(gb[w],jt(of*Ic));Ic*=7;gb[w]=et(gb[w],jt(Hm*Ic));Ic*=783;gb[w]=et(gb[w],jt(a.z[w]*Ic))}for(xe=0;!RG(a,Hb,gb);){us=!1;for(w=1;w<=a.t;++w)Hb[w]!=td[w]&&(td[w]=Hb[w],us=!0);if(us){for(w=1;w<=a.t;++w){gb[w]=ph;for(ya=1;ya<=a.z[w];++ya)gb[w]=nt(gb[w],Ej[Hb[a.G[w][ya]]])}xe=0}else if(0<xe){for(w=1;w<=a.t;++w)gb[w]=ph;w=1;a:for(;w<=a.t- +1;++w)for(ya=w+1;ya<=a.t;++ya)if(Hb[w]==Hb[ya]){gb[w]=xh;break a}}else{for(w=1;w<=a.t;++w){gb[w]=ph;for(ya=1;ya<=a.z[w];++ya)gf=a.G[w][ya],gb[w]=nt(gb[w],jt(a.b[gf]*a.f[NG(a,w,gf)]))}xe=1}RG(a,Hb,gb);for(w=1;w<=a.t;++w)gb[w]=jt(td[w]*a.t+Hb[w])}for(w=1;w<=a.t;++w)td[w]=Hb[w];for(Pa=1;Pa<=a.t;++Pa)for(w=1;w<=a.t;++w)if(td[w]==Pa){a.b[0]=a.b[w];a.A[0]=a.A[w];a.J[0]=a.J[w];a.M[0]=a.M[w];a.z[0]=a.z[w];a.b[w]=a.b[Pa];a.A[w]=a.A[Pa];a.J[w]=a.J[Pa];a.M[w]=a.M[Pa];a.z[w]=a.z[Pa];a.b[Pa]=a.b[0];a.A[Pa]=a.A[0]; +a.J[Pa]=a.J[0];a.M[Pa]=a.M[0];a.z[Pa]=a.z[0];td[w]=td[Pa];td[Pa]=Pa;a.o[0]=a.o[w];a.o[w]=a.o[Pa];a.o[Pa]=a.o[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.c[0]=a.c[w];a.c[w]=a.c[Pa];a.c[Pa]=a.c[0];a.x[0]=a.x[w];a.x[w]=a.x[Pa];a.x[Pa]=a.x[0];break}for(w=1;w<=a.y;++w)a.q[w][0]=Hb[a.q[w][0]];for(w=1;w<=a.u;++w)a.H[w]=Hb[a.H[w]],a.I[w]=Hb[a.I[w]],a.H[w]>a.I[w]&&(Td=a.H[w],a.H[w]=a.I[w],a.I[w]=Td,1==a.B[w]?a.B[w]=3:2==a.B[w]?a.B[w]=4:3==a.B[w]?a.B[w]=1:4==a.B[w]&&(a.B[w]=2));for(w=1;w<a.u;++w){Gm=Fm= +a.t;ac=0;for(ya=w;ya<=a.u;++ya)a.H[ya]<Fm?(Fm=a.H[ya],Gm=a.I[ya],ac=ya):a.H[ya]==Fm&&a.I[ya]<Gm&&(Gm=a.I[ya],ac=ya);Td=a.H[w];a.H[w]=a.H[ac];a.H[ac]=Td;Td=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Td;Td=a.s[w];a.s[w]=a.s[ac];a.s[ac]=Td;Td=a.B[w];a.B[w]=a.B[ac];a.B[ac]=Td;WH=a.e[w];a.e[w]=a.e[ac];a.e[ac]=WH}cE(a);fE(a);XG(a,D);YG(a,v,D)}else{XG(a,D);a.f=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(I,s,-1,a.t+1,1);Fc=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=Ab[c]){Ec=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Fc==a.t)break;c=n[V--]}else if(1==L)Ab[o[1]]=c,c=o[1],a.a[c]=++Fc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=NG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=NG(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.a[e]=++Fc}}Ab=y(I,s,-1,a.t+1,1);b=y(I,s,-1,a.t+1,1);Q=y(VG,m,-1,a.t+1,2);Nd=y(VG,m,-1,a.t+1,2);f=Fc=V=0;for(u= +1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Fc]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(G=1;G<=da;++G)if(r[G]==g&&q[G]==c||r[G]==c&&q[G]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Nd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Od=y(I,s,-1,a.u+1,1);Pd=y(I,s,-1,a.t+1,1);if(a.n.Ob){var YH=Ab,aM=da,xs,ZH,rh,Ge,ys,zs,Na,Fj,As;rh=y(I,s,-1,a.t+1,1);for(Na=1;Na<=a.t;++Na)rh[b[Na]]=Na;ys=y(VG,m,-1, +a.u+1,2);for(Na=1;Na<=a.t;++Na)xs=b[Na],ZH=YH[xs],Ge=NG(a,xs,ZH),0!=Ge&&($G(a,Ge,rh,Od,D),ys[Ge]=!0);for(Na=1;Na<=a.u;++Na)ys[Na]||$G(a,Na,rh,Od,D);Na=1;a:for(;Na<=a.t;++Na)if(!(2>a.z[Na]||4<a.z[Na])){zs=As=0;for(Fj=1;Fj<=a.z[Na];++Fj){Ge=NG(a,Na,a.G[Na][Fj]);if(5==a.f[Ge])continue a;1==a.s[Ge]&&0!=aH(a,Ge,Na)&&++As;2==a.s[Ge]&&(zs=a.G[Na][Fj])}if(0!=As)if(0<zs){var ia=a,aI=Na,qf=rh,Xc=Pd,lc=void 0,Gj=void 0,Jc=void 0,He=void 0,Kc=void 0,Lm=void 0,Mm=void 0,Nm=void 0,Ud=void 0,Yc=void 0,Zc=void 0, +Bs=void 0,Hj=void 0,Vd=void 0,Ij=void 0,Ie=void 0,Jj=void 0,Cs=void 0,Kj=void 0,Je=void 0,bI=void 0,rf=void 0,cI=void 0,Ds=void 0,Lj=void 0,sf=void 0,Zc=1,Gj=aI,lc=y(I,s,-1,ia.t+1,1);for(lc[1]=aI;;){Bs=!1;for(Yc=1;Yc<=ia.z[Gj];++Yc)if(Jc=ia.G[Gj][Yc],!(Jc==lc[1]||Jc==lc[Zc-1]))if(He=NG(ia,Gj,Jc),2==ia.s[He]&&5!=ia.f[He]){Gj=lc[++Zc]=Jc;Bs=!0;break}if(!Bs)break}if(!(0==Zc%2||2>ia.z[lc[Zc]]||3<ia.z[lc[Zc]])){sf=lc[1];Kc=lc[~~((Zc+1)/2)];Ud=lc[Zc];rf=Je=Ie=Vd=0;Ds=Cs=!1;for(Yc=1;Yc<=ia.z[sf];++Yc)Jc= +ia.G[sf][Yc],He=NG(ia,sf,Jc),1!=ia.s[He]||5==ia.f[He]||(0==Vd?Vd=Jc:Ie=Jc);0<qf[Ie]&&qf[Vd]>qf[Ie]&&(Lm=Vd,Vd=Ie,Ie=Lm);Hj=Vd;0==Vd&&(Hj=Ie,Cs=!0);for(Yc=1;Yc<=ia.z[Ud];++Yc)Jc=ia.G[Ud][Yc],He=NG(ia,Ud,Jc),1!=ia.s[He]||5==ia.f[He]||(0==Je?Je=Jc:rf=Jc);0<qf[rf]&&qf[Je]>qf[rf]&&(Lm=Je,Je=rf,rf=Lm);Kj=Je;0==Je&&(Kj=rf,Ds=!0);Ij=aH(ia,NG(ia,sf,Vd),sf);Jj=aH(ia,NG(ia,sf,Ie),sf);bI=aH(ia,NG(ia,Ud,Je),Ud);cI=aH(ia,NG(ia,Ud,rf),Ud);1<(0>Ij+Jj?-(Ij+Jj):Ij+Jj)||0!=bI||0!=cI?Lq(ia.n,"Bad stereoinfo on allene !"): +(Mm=ia.J[lc[Zc-1]]-ia.J[Ud],Nm=ia.M[lc[Zc-1]]-ia.M[Ud],Lj=Math.sqrt(Mm*Mm+Nm*Nm),0.001>Lj&&(Lj=0.001),0<(ia.M[Kj]-ia.M[lc[Zc-1]])*(Mm/Lj)-(ia.J[Kj]-ia.J[lc[Zc-1]])*(Nm/Lj)?Xc[Kc]=1:Xc[Kc]=-1,Cs&&(Xc[Kc]*=-1),Ds&&(Xc[Kc]*=-1),Hj==Vd&&0>Ij&&(Xc[Kc]*=-1),Hj==Ie&&0>Jj&&(Xc[Kc]*=-1),qf[Hj]>qf[Kj]&&(Xc[Kc]*=-1))}}else b:{var mc=a,nc=Na,bM=YH,cM=rh,dM=r,eM=q,fM=aM,Om=Pd,Pm=void 0,$c=void 0,Es=void 0,sh=void 0,Ba=void 0,th=void 0,xd=void 0,Mj=void 0,Wd=void 0,Tb=void 0,ga=void 0,Jb=void 0,Ke=void 0,Qm=void 0, +ad=void 0,oa=void 0,Rm=void 0,Jb=y(I,s,-1,4,1),Qm=y(I,s,-1,4,1),uh=mc,Xd=nc,dI=cM,Fs=bM,eI=dM,fI=eM,gM=fM,Kb=Jb,Nj=void 0,bd=void 0,Sm=void 0,Tm=void 0,Gs=void 0,Oj=void 0,Oj=-1;0<Fs[Xd]&&(Kb[++Oj]=Fs[Xd]);for(bd=1;bd<=gM;++bd)eI[bd]==Xd&&(Kb[++Oj]=fI[bd]),fI[bd]==Xd&&(Kb[++Oj]=eI[bd]);for(bd=Oj+1;bd<uh.z[Xd];++bd){Gs=uh.t+1;Sm=1;c:for(;Sm<=uh.z[Xd];++Sm){Nj=uh.G[Xd][Sm];for(Tm=0;Tm<bd;++Tm)if(Nj==Kb[Tm])continue c;dI[Nj]<Gs&&(Gs=dI[Nj],Kb[bd]=Nj)}}0==Fs[Xd]&&0<uh.x[Xd]?(Kb[3]=Kb[2],Kb[2]=Kb[1],Kb[1]= +Kb[0],Kb[0]=-1):0<uh.x[Xd]&&(Kb[3]=Kb[2],Kb[2]=Kb[1],Kb[1]=-1);for(Ba=Mj=th=sh=Rm=xd=Tb=0;4>Ba;++Ba)0>=Jb[Ba]||(Pm=NG(mc,nc,Jb[Ba]),Qm[Ba]=aH(mc,Pm,nc),0<Qm[Ba]?(++Tb,Rm=Jb[Ba],th=Jb[Ba]):0>Qm[Ba]?(++xd,sh=Jb[Ba],th=Jb[Ba]):Mj=Jb[Ba]);Wd=Tb+xd;oa=y(I,s,-1,4,1);ad=0;if(3==mc.z[nc]){if(1==Tb&&1==xd||3==Wd&&0<Tb&&0<xd){Lq(mc.n,"Error in C3H stereospecification !");break b}Ke=Jb[0];1==Wd?Ke=th:2==Wd&&(Ke=Mj);ga=LG(mc,nc,Ke,Jb);oa[0]=th;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Tb?ad=1:ad=-1}else if(4==mc.z[nc])if(1== +Wd)ga=LG(mc,nc,th,Jb),oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Tb?ad=1:ad=-1;else{Ke=Jb[0];1<Mj&&(Ke=Mj);1==Tb?Ke=Rm:1==xd&&(Ke=sh);ga=LG(mc,nc,Ke,Jb);$c=y(I,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Pm=NG(mc,nc,ga[Ba]),$c[Ba]=aH(mc,Pm,nc);if(4==Wd){if(0==Tb||0==xd){Lq(mc.n,"Error in C4 stereospecification !");break b}if(1==Tb||1==xd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],ad=$c[0];else{for(Ba=0;4>Ba;++Ba)-1==$c[Ba]&&($c[Ba]=0);Wd=2}}else if(3==Wd)if(3==Tb||3==xd)oa[0]=ga[0],oa[1]=ga[3],oa[2]= +ga[2],oa[3]=ga[1],0<Tb?ad=-1:ad=1;else{1==Tb?Tb=Es=1:xd=Es=-1;for(Ba=0;4>Ba;++Ba)$c[Ba]==Es&&($c[Ba]=0);Wd=2}if(2==Wd)if(1==Tb&&1==xd)ga[1]==sh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==sh&&(ga[2]=ga[3]),oa[0]=Rm,oa[1]=sh,oa[2]=ga[2],oa[3]=ga[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){Lq(mc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Tb?ad=1:ad=-1}}var W=oa,Pj=Jb,qb=void 0;Pj[0]==W[1]?(qb= +W[0],W[0]=W[1],W[1]=qb,qb=W[2],W[2]=W[3],W[3]=qb):Pj[0]==W[2]?(qb=W[2],W[2]=W[0],W[0]=qb,qb=W[1],W[1]=W[3],W[3]=qb):Pj[0]==W[3]&&(qb=W[3],W[3]=W[0],W[0]=qb,qb=W[1],W[1]=W[2],W[2]=qb);Pj[1]==W[2]?(qb=W[1],W[1]=W[2],W[2]=qb,qb=W[2],W[2]=W[3],W[3]=qb):Pj[1]==W[3]&&(qb=W[1],W[1]=W[3],W[3]=qb,qb=W[2],W[2]=W[3],W[3]=qb);oa[2]==Jb[2]?Om[nc]=1:oa[2]==Jb[3]?Om[nc]=-1:Lq(mc.n,"Error in stereoprocessing ! - t30");Om[nc]*=ad}}}ob=new eG;j=y(I,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u]; +Q[c]&&tn(ob.a,ra);0<Ab[u]&&bH(a,c,Ab[c],ob,Od);var vh=v[c],Lb=void 0,Qj=void 0,wh=void 0,T=void 0,T=Qc,Lb=!1;0!=a.A[c]&&(Lb=!0);0!=Pd[c]&&(Lb=!0);wh=-1;for(Qj=1;Qj<=a.y;++Qj)if(a.q[Qj][0]==c){wh=a.q[Qj][1];break}-1<wh&&(Lb=!0);a.n.Nb&&0<a.d[c]&&(Lb=!0,wh=1);switch(a.b[c]){case 2:T=yb;break;case 3:vh?T="c":T=Cb;break;case 4:vh?(T=zf,0<a.x[c]&&(Lb=!0)):T=ec;break;case 5:vh?T="o":T=oc;break;case 7:vh?(T="p",0<a.x[c]&&(Lb=!0)):T=qc;break;case 8:vh?T=ug:T=Bc;break;case 13:vh?T=xg:T=Dc;Lb=!0;break;case 6:T= +Gc;Lb=!0;break;case 9:T=Pb;break;case 10:T=Gb;break;case 11:T=Bb;break;case 12:T=Wb;break;case 1:T=Ub;Lb=!0;break;case 19:T=rc;Lb=!0;break;case 20:T=sc;Lb=!0;break;case 21:T=tc;Lb=!0;break;case 22:T=uc;Lb=!0;break;case 18:Lb=!0,T=a.o[c],(F(T,ta)||F(T,dd)||F(T,ub))&&(Lb=!1)}Lb&&(T=Rc+T,1==Pd[c]?T+=sb:-1==Pd[c]&&(T+="@@"),1==a.x[c]?T+=Ub:1<a.x[c]&&(T+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ua:T+=xa,1<ak(a.A[c])&&(T+=ak(a.A[c]))),-1<wh&&(T+=hb+wh),T+=Uc);tn(ob.a,T);for(G=1;G<=da;++G)if(r[G]==c||q[G]==c)d= +q[G],d==c&&(d=r[G]),j[c]<j[d]&&bH(a,r[G],q[G],ob,Od),9<G&&tn(ob.a,"%"),un(ob,l+(new S(G)).a);Nd[c]&&tn(ob.a,sa)}return io(ob.a)}function GE(a){a=new QC(a);cE(a);return a} +function dE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)gD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function eE(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.e[e]=a.e[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&dE(a,c);0==a.z[d]&&dE(a,d)} +function WG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=NG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&dE(a,c)}}}function TG(a){var b;b=a.b.length;a.G=js([b,7]);a.z=y(I,s,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function YG(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(I,s,-1,a.u+1,1);r=y(VG,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[NG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(ub)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(VG,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f= +a.H[h];g=a.I[h];e=y(VG,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]="#8"),4==a.b[f]&&(a.b[f]=18,a.o[f]="#7"),8==a.b[f]&&(a.b[f]=18,a.o[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:UG(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j], +g=a.I[j],r[f]&&r[g])){d=y(VG,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function fD(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(AD((a.J[b]+a.J[c])/2))),a.N[d]=N(M(AD((a.M[b]+a.M[c])/2)))}function XG(a,b){var c;for(c=1;c<=a.u;++c)HD(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0} +function FD(a,b){var c;c=(BC(),HC)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function UG(a,b){return 2==a.s[b]?!0:!1}function HD(a,b,c){var d,e,f,g;g=1;a.a=y(I,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function qE(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=js([b+5,2]),fG(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function aE(a){var b;a.y=0;a.r=0;HE(a);for(b=1;b<=a.t;++b)a.D=b,qE(a);a.D=0} +function bE(a){var b,c;b=y(cD,m,-1,4,1);dD(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function XC(a,b){var c,d,e,f,g,j,h,n;c=y(cD,m,-1,4,1);dD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;dD(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function DE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function gE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Rc)&&ZF(c,Uc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(va)&&(f=!0);-1<c.indexOf(jb)&&(f=!0);-1<c.indexOf(ha)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(hb);e=c.indexOf(Ub);g=$j(c.indexOf(ua),c.indexOf(xa));if(-1<d){j=Wu(c,d+1);try{a.n.y=aC(j,10)}catch(h){if(h=Ti(h),A(h,78))a.n.y=0;else throw h;}a.D=b;qE(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=F(d,Cb)?3:F(d,yb)?2:F(d,ec)?4:F(d,oc)?5:F(d,qc)?7:F(d,Bc)?8:F(d,Pb)?9:F(d,Gb)?10:F(d,Bb)?11:F(d,Wb)?12:F(d,Ub)?1:F(d,Dc)?13:F(d,Gc)?6:F(d,rc)?19:F(d,sc)?20:F(d,tc)?21:F(d,uc)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=YF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=YF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=YF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=YF(c,g++);for(;45==e;)--d,e=YF(c,g++)}a.A[b]=d}}} +function PD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new wC(b);try{for(;b.j=pC(b,b.a),b.j<b.i;)d=ND(aC(sC(b),10)).a,c=e=ND(aC(sC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ti(f),A(f,78))rn(f);else throw f;}}function bH(a,b,c,d,e){b=NG(a,b,c);5!=a.f[b]&&UG(a,b)?tn(d.a,nb):3==a.s[b]?tn(d.a,ha):9==a.s[b]?(e=rb,a=a.e[b],null!=a&&(e=a),tn(d.a,e)):1==e[b]?tn(d.a,Va):-1==e[b]&&tn(d.a,Tc)} +function rE(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Lq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Lq(a.n,"Stereomarking allowed only on single and double bonds!")} +function $G(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=NG(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=NG(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=NG(a,f,r);1==a.s[h]&&5!=a.f[h]&&0==d[h]&&(o=r);0==o&&(h=NG(a,f,j),1==a.s[h]&&5!=a.f[h]&&(o=j));if(!(0==b||0==o))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,u=(a.M[o]-a.M[e])*h-(a.J[o]-a.J[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))Lq(a.n,"Not unique E/Z geometry !");else{j=NG(a,b,e);f=NG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.z[b];++n)if(g=a.G[b][n],g!=e&&(h=NG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function SG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=NG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(UG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function aH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function fE(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=SG(c,d);if(-1==e)c.x[d]=0;else{switch(c.b[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function hD(a){KG(this);this.n=a;this.y=this.u=this.t=0} +function OD(a,b){var c,d,e,f,g,j,h;hD.call(this,a);f=l;j=LD(b);if(null!=j){h=new vC(b,j,!0);for(e=1;4>=e;++e)f=MD(h,j);g=ND(aC(eo(f.substr(0,3)),10)).a;c=ND(aC(eo(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)sE(this),f=MD(h,j),this.J[e]=(new VF(SF(eo(f.substr(0,10))))).a,this.M[e]=-(new VF(SF(eo(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=eo(f.substr(31,d-31)),gE(this,e,d),62<=f.length&&(f=eo(f.substr(60,3)),0<f.length&&(f=ND(aC(f,10)).a,0<f&&(this.D=e,a.y=f,qE(this),this.D=0)));for(e=1;e<=c;++e)zE(this), +f=MD(h,j),this.H[e]=ND(aC(eo(f.substr(0,3)),10)).a,this.I[e]=ND(aC(eo(f.substr(3,3)),10)).a,g=ND(aC(eo(f.substr(6,3)),10)).a,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=ND(aC(eo(f.substr(9,3)),10)).a),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);TG(this);DE(this);eD(this);for(cE(this);(h.j=pC(h,h.a),h.j<h.i)&&!(null==(f=sC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new uC(f);sC(g);sC(g);j=ND(aC(sC(g),10)).a; +for(e=1;e<=j;++e)c=ND(aC(sC(g),10)).a,this.A[c]=ND(aC(sC(g),10)).a}if(0==f.indexOf("M APO")){g=new uC(f);sC(g);sC(g);j=ND(aC(sC(g),10)).a;for(e=1;e<=j;++e)c=ND(aC(sC(g),10)).a,f=ND(aC(sC(g),10)).a,this.D=c,Z(this,0),gE(this,this.t,rc+f),this.D=0}}WG(this);cE(this)}} +function KE(a,b){var c,d,e,f,g;hD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));ZF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new uC(b);d=ND(aC(sC(f),10)).a;e=ND(aC(sC(f),10)).a;for(c=1;c<=d;++c)g=sC(f),sE(this),gE(this,this.t,g),this.J[c]=(new VF(SF(sC(f)))).a,this.M[c]=-(new VF(SF(sC(f)))).a;for(c=1;c<=e;++c)if(zE(this),this.H[c]=ND(aC(sC(f),10)).a,this.I[c]=ND(aC(sC(f),10)).a,this.s[c]=ND(aC(sC(f),10)).a,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else if(11==this.s[c]||12==this.s[c]||13==this.s[c]||14==this.s[c])this.B[c]=this.s[c],this.s[c]=9;TG(this);DE(this);eD(this)}catch(j){j=Ti(j);if(A(j,78)){j.Dc();this.t=0;return}throw j;}WG(this);cE(this)}} +function RD(a,b,c){var d,e,f;hD.call(this,a);f=y(I,s,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.a[a]==c&&(sE(this),this.b[this.t]=b.b[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.d[this.t]=b.d[a],this.c[this.t]=b.c[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.a[d]!=c&&b.a[e]!=c)&&!(b.a[d]!=c||b.a[e]!=c))zE(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.e[this.u]=b.e[a];for(a= +1;a<=b.y;++a)d=b.q[a][0],d==c&&(++this.y,this.q[this.y][0]=f[d],this.q[this.y][1]=b.q[a][1]);this.j=b.j;cE(this);eD(this)} +function jE(a,b,c){var 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113:X(b,PA);c=a.Y-8;e=g+~~((a.Y-c)/2);d=f+~~((a.Y-c)/2);qB(b,e,d,c,c);X(b,JA);LF(a, -b,g,f,EA,"i");break;case 201:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)+2);Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)-2);Z(b,g+a.Y-c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)-2);break;case 202:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));break;case 203:Z(b,g+c,f+~~(a.Y/2)-2,g+a.Y-c,f+~~(a.Y/2)-2);Z(b,g+c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)+2);break;case 204:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));Z(b,g+c,f+~~(a.Y/2)-3,g+a.Y-c,f+~~(a.Y/2)-3);Z(b,g+c,f+~~(a.Y/2)+3,g+a.Y-c,f+~~(a.Y/2)+3);break;case 205:Z(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:MF(a,b,g,f+2,3);break;case 207:MF(a,b,g,f,4);break;case 208:MF(a,b,g,f,5);break;case 209:MF(a,b,g,f,1);break;case 210:MF(a,b,g,f,6);break;case 211:MF(a,b,g,f,7);break;case 212:MF(a,b,g,f,8);break;case 213:KF(a,b,g,f,"FG"),a.F=new FB(g,f)}else 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b,c,d,e;if(a.lb){e=a.cb.b;c=a.C.c-a.Y;b=a.C.b-3*a.Y-a.S;X(e,a.t);qB(e,0,0,c,b);d=a.db?(MB(),PB):(MB(),RB);if((MB(),NB)==(MB(),NB))d==PB?e.b=j:e.b=rg;d=new bA(a.eb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ha);for(d=1;d<=a.tb;++d){var f=a.fb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,H=w=o=m=void 0,B=n=void 0,K=m=q=o=i=void 0,P=m=i=void 0,Y=h=o=h=void 0,da=w=B=void 0,N=da=q=n=l=B=m=q=H=K=n=void 0,N=h=n=o=o=K=N=Y=i=P=P=H=Y=n=n=P=Y=void 0,w=B=1,l= -2,da=3;f.w&&(AF(f),xF(f.n,1,f.n.tb,0),f.w=!1);1!=f.n.B&&(l*=f.n.B,da*=f.n.B,i=1,0.7>f.n.B&&(i=1.2),i=J(13*f.n.B*i),f.n.k=new dB(Vb,0,i),f.n.n=new TB((gq(),f.n.k)));f.n.A&&(X(g,(DA(),JA)),EF(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=M(L(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(hF(),lF)[f.e[i]]),h=g,o=J(f.J[i]-m/2),P=J(f.M[i]-m/2),Y=N=m,FF(h,!0),GF(h,HF(h,o,P,N,Y)));for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],0!=f.e[h]&&f.e[h]==f.e[m]&&(X(g,(hF(),lF)[f.e[h]]),n=f.J[m]-f.J[h], 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if(2==f.B[i]||4==f.B[i]){q=da*B;n=da*w;for(h=0;10>h;++h)H=Y-(Y-P)/10*h,K=N-(N-o)/10*h,m=h/10,Z(g,M(L(Math.round(H+q*m))),M(L(Math.round(K-n*m))),M(L(Math.round(H-q*m))),M(L(Math.round(K+n*m))))}else Z(g,M(L(Math.round(Y))),M(L(Math.round(N))),M(L(Math.round(P))),M(L(Math.round(o))))}}w=v(yF,r,-1,f.t+1,1);B=v(I,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++B[h],++B[m],w[h]=w[h]/ -B[h]+o/B[h],w[m]=w[m]/B[m]+l/B[m];OF(g,f.n.k);m=UF(f.n.n);N=v(mt,r,1,f.t+1,0);P=v(I,k,-1,f.t+1,1);o=v(I,k,-1,f.t+1,1);l=v(VF,r,98,f.t+1,0);for(i=1;i<=f.t;++i)h=WF(f,i),(null==h||1>h.length)&&(h=xa),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(N[i]=h,P[i]=o[i]=UB(f.n.n,h),l[i]=XF(f,i,P[i],P[i],m,!1)):(Y=w[i]<f.J[i],H=!0,1<B[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(H=!1),2<B[i]&&(H=!1),1==B[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(Y=!0),n=h,K=j,f.n.Fb&&0<f.x[i]&&(K+=Ub, 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-f.n.c&&(da=g,i=K,B=H,da.o&&(FF(da,!1),GF(da,TF(da,i,B,5,!0)))),106==f.n.c&&YF(f,f.H[f.E],f.I[f.E]))){da=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++da;if(da>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(DA(),KA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],EF(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(DA(),IA)),Z(e,c-1,0,c-1,b-1)):(X(e,RA(ID)),Z(e,c-1,0,c-1,b-1),X(e,ID),Z(e,c-2,0,c-2,b-1),X(e,jF),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(DA(),NA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new dB(Vb,0,13),a.W=new TB(a.T),null!=a.bb&&(d=UB(a.W,a.bb),c=M(L(Math.round((c-d)/2))),b-=13,X(e,(DA(),JA)),OF(e,a.T),PF(e,a.bb,c,b)));QF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function MF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(I,k,-1,9,1);l=v(I,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.o&&(FF(b,!1),GF(b,TF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function ZF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,ID);qB(d,0,0,b,c);a.nb?(X(d,(DA(),IA)),c=13*(a.Y+a.S),EF(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,RA(ID)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,jF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)DF(a,d,b,1),DF(a,d,b,2);a.c=c;QF(a.Ob,a.Lb,0,0)}} -function JF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);IF(a,b,c+m-i,f,d-4-i-1,e,h)} -function $F(a,b){var c,d,e,f,g,i,h;ND(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=aG(b);h=new XC(b,g,!0);d=j;for(c=1;5>=c;++c)d=bG(h,g);c=rE(EC(Tn(d.substr(0,3)),10)).b;f=rE(EC(Tn(d.substr(3,3)),10)).b;bG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=bG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new cG(a,e)}xF(a,1,c,1);xF(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new cG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",hD(a),!1;null!=a.i&&a.Z&&CD(a.Z,a.i,!0);null!=a.j&& -a.Z&&CD(a.Z,a.j,!1);g=dG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new eG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];xF(a,1,g,0)}hD(a);return!0} -function fG(a,b){var c,d,e,f,g,i,h,l;ND(a);c=f=0;l=new XC(b,"|>",!0);e=-1<b.indexOf(rb);i=1;g=QC(l);a.tb=0;for(d=1;d<=g;++d)if(h=UC(l),Tn(h),!D(h,bh))if(D(h,rb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new RD(a,h);if(0==a.Z.t)return TD(a,"ERROR - problems in reading/processing molecule !"),qC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return TD(a,"ERROR - strange reaction - fixing !"),qC(),!1;if(3<i)return TD(a,"ERROR - strange reaction !"),qC(),!1;1<a.tb&&!e&&wD(a,yf);e&&!a.Bb&&wD(a,Zf);!e&&a.Bb&& -wD(a,Cf);e?(xF(a,1,f,1),xF(a,f+1,c-1,2),xF(a,c,a.tb,3)):xF(a,1,a.tb,0);hD(a);return!0}function ur(a,b){a.jb=!0;a.J=b} -function yr(a,b){var c,d;if(0==b)return!1;vF(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:JD(a);d=a.$;d.b=d.c;d.c.d=null;gG(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;hG(a,eF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new Fv("Cannot redo. Index is out of range."); -if(!d.b.d)throw new Fv(Yb);d.b=d.b.d;hG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=vu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(ur(a,cc+(a.Db.b+1)+fa+a.Db.d),d=xE(d),DD(a,d,!1),null!=a.rb&&ZC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=vu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(ur(a,cc+(a.Db.b+1)+fa+a.Db.d),d=xE(d),DD(a,d,!1),null!=a.rb&&ZC(a.rb,null));break;case 101:a.Gb&&ZE(a.Gb);a.Gb=new iG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new jG(a):a.zb.ac.d.hb?kG(a.zb.ac.d): -GD(a.zb);break;case 113:a.b&&ZE(a.b);a.b=new iG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,xD(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=lG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(yF,r,-1,4,1);zF(a.Z,d);a.lb=!0;a.Z=new oF(a.Z);d=J(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;SD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 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e,f,g;g=bt([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)lG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(rG(g[1][0],3)+rG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+sG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+sG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new tG(a,a.fb,a.tb)),c=sG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function uG(a,b,c,d){var e;e=c;var f=d,g,i;(g=vG(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=tD(a,!0)),a.w):(!a.v&&(a.v=tD(a,!1)),a.v),pG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=wG(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=uD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",hD(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=yr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)mG(a.Z,a.Z.D),a.Z.D=0,wF(a);else{if(106==a.c)return!0;if(108==a.c)xG(a.Z,a.Z.D,0),wF(a);else if(157==a.c)xG(a.Z,a.Z.D,1),wF(a);else if(158==a.c)xG(a.Z,a.Z.D,-1),wF(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):wF(a);else if(206<= -a.c&&229>=a.c)a.O=2,yG(a.Z),wF(a);else if(230==a.c)a.O=3,wF(a);else if(233<=a.c&&262>a.c)zG(a.Z,!1),wF(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;qG(a.Z,a.Z.D,Xn(a.zb.f.ac.b.pb,Ug));wF(a)}else if(105==a.c)AG(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=Xn((vr(),wr).ac.b.pb,Ug),1>d.length&&(d=Nc),qG(a.Z,a.Z.D,d)),wF(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,yG(a.Z),wF(a);else if(0<a.Z.E)if(104==a.c)nG(a.Z,a.Z.E),a.Z.E= -0,wF(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])ur(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;mG(d,c);d.b[c]=0}a.Z.E=0;wF(a)}else if(201==a.c)BG(a.Z,a.Z.E),wF(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),wF(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,wF(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,wF(a);else if(206<= -a.c&&229>=a.c)a.O=2,yG(a.Z),wF(a);else if(107==a.c){if(!a.zb.c)return!0;d=Xn(a.zb.f.ac.b.pb,Ug);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;wF(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new CF(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(CG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? -(a.Z.L=c,a.Z.O=d,a.O=2,yG(a.Z)):300<a.c?(CG(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=Xn((vr(),wr).ac.b.pb,Ug),1>d.length&&(d=Nc),qG(a.Z,1,d))):230==a.c?BD(a,null):233<=a.c&&262>a.c?(CG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,zG(a.Z,!0)):qC();wF(a)}else e=!1;e&&(oG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,hD(a))}return e} -function DG(a,b,c,d){var e,f;if(a.z||!a.hb||vG(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=EG(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else 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VG(a,b,c,d){var e,f,g,i,h,l,m,o,n;h=v(I,k,-1,4,1);f=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(f*f+g*g);0.001>m&&(m=0.001);n=g/m;e=f/m;l=v(I,k,-1,4,1);for(i=0;4>i;++i)d[i]==c||0>=d[i]||(0==l[1]?l[1]=d[i]:0==l[2]?l[2]=d[i]:0==l[3]&&(l[3]=d[i]));o=v(yF,r,-1,4,1);d=v(yF,r,-1,4,1);for(i=1;3>=i;++i)3==i&&0==l[3]||(f=(a.J[l[i]]-a.J[b])*e+(a.M[l[i]]-a.M[b])*n,g=(a.M[l[i]]-a.M[b])*e-(a.J[l[i]]-a.J[b])*n,m=Math.sqrt(f*f+g*g),0.001>m&&(m=0.001),o[i]=g/m,d[i]=f/m);a=WG(o[1],d[1],o[2],d[2]);0<l[3]?(b= -WG(o[2],d[2],o[3],d[3]),d=WG(o[1],d[1],o[3],d[3]),0<a&&0<b?(h[1]=l[1],h[2]=l[2],h[3]=l[3]):0<d&&0>b?(h[1]=l[1],h[2]=l[3],h[3]=l[2]):0>a&&0<d?(h[1]=l[2],h[2]=l[1],h[3]=l[3]):0<b&&0>d?(h[1]=l[2],h[2]=l[3],h[3]=l[1]):0>d&&0<a?(h[1]=l[3],h[2]=l[1],h[3]=l[2]):0>b&&0>a&&(h[1]=l[3],h[2]=l[2],h[3]=l[1])):0<a?(h[1]=l[1],h[2]=l[2]):(h[1]=l[2],h[2]=l[1]);h[0]=c;return h} -function $(a,b){var c,d,e,f,g,i,h,l;CG(a);switch(a.z[a.D]){case 0:a.J[a.t]=a.J[a.D]+21.65*a.n.B;a.M[a.t]=a.M[a.D]+12.5*a.n.B;break;case 1:c=a.G[a.D][1];d=0;2==a.z[c]&&(a.G[c][1]==a.D?d=a.G[c][2]:d=a.G[c][1]);e=a.J[a.D]-a.J[c];f=a.M[a.D]-a.M[c];i=Math.sqrt(e*e+f*f);0.001>i&&(i=0.001);f/=i;e/=i;h=i+25*a.n.B*Math.cos(1.0471975511965976);l=25*a.n.B*Math.sin(1.0471975511965976);g=XG(a,a.D,c);if(3==a.s[g]||204==a.n.c||1!=a.s[g]&&(203==a.n.c||204==a.n.c)||a.p)h=i+25*a.n.B,l=0;0<d&&0<(a.M[d]-a.M[c])*e-(a.J[d]- -a.J[c])*f&&(l=-l);0<b&&0>l?l=-l:0>b&&0<l&&(l=-l);a.J[a.t]=a.J[c]+h*e-l*f;a.M[a.t]=a.M[c]+l*e+h*f;break;case 2:c=v(yF,r,-1,2,1);YG(a,a.D,25*a.n.B,c);a.J[a.t]=c[0];a.M[a.t]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.z[a.D]&&!(c=a.G[a.D][g],e=a.J[a.D]-a.J[c],f=a.M[a.D]-a.M[c],i=Math.sqrt(e*e+f*f),0.001>i&&(i=0.001),a.J[a.t]=a.J[a.D]+25*a.n.B*e/i,a.M[a.t]=a.M[a.D]+25*a.n.B*f/i,0==EG(a,a.t)||g==a.z[a.D]);++g);break;default:--a.t;ur(a.n,"Are you trying to draw an hedgehog ?");a.n.O=9;return}a.z[a.t]= -1;++a.z[a.D];HG(a);a.s[a.u]=1;203==a.n.c&&(a.s[a.u]=2);204==a.n.c&&(a.s[a.u]=3);a.H[a.u]=a.D;a.I[a.u]=a.t;201==a.n.c&&BG(a,a.u);a.G[a.t][1]=a.D;a.G[a.D][a.z[a.D]]=a.t;a.K[a.u]=M(L(vE((a.J[a.D]+a.J[a.t])/2)));a.N[a.u]=M(L(vE((a.M[a.D]+a.M[a.t])/2)));a.L=a.J[a.t];a.O=a.M[a.t]} -function zG(a,b){var c;a.F=a.D;c=0;if(233==a.n.c||237==a.n.c||236==a.n.c||239==a.n.c||251==a.n.c||252==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.p=!1,a.D=a.t-1,$(a,0),a.D=a.t-2,$(a,0),237==a.n.c&&(a.c[a.t]=10,a.c[a.t-1]=10,a.c[a.t-2]=10),236==a.n.c&&(a.c[a.t]=9,a.c[a.t-1]=9,a.c[a.t-2]=9),239==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t-2]=5,a.c[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),252==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t-2]=4,a.c[a.t-3]=8,a.s[a.u]=2,a.s[a.u-1]=2),251==a.n.c&&(a.c[a.t]=5,a.c[a.t-1]=5,a.c[a.t- -2]=5,a.c[a.t-3]=7,a.s[a.u]=2),c=4;else if(244==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.c[a.t]=8,a.D=a.t,a.p=!0,$(a,0),a.p=!1,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-2,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=5;else if(234==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,a.n.wb&&xG(a,a.D,1),$(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.n.wb?(a.s[a.u]=1,xG(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)$(a,0),a.D= -a.t,$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t-2,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=4;else if(260==a.n.c)$(a,0),a.D=a.t,$(a,0),a.c[a.t]=4,a.D=a.t-1,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(261==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(241==a.n.c)$(a,0),a.c[a.t]=5,a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=4;else if(243==a.n.c)$(a,0),a.c[a.t]=4,a.D=a.t,$(a,0),a.D=a.t-1,$(a,0),c=3;else if(238==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]= -3,a.p=!1,c=2;else if(249==a.n.c)$(a,0),a.D=a.t,$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=2;else if(250==a.n.c)$(a,0),a.s[a.u]=2,a.c[a.t]=5,c=1;else if(245==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.D=a.t,a.s[a.u]=3,$(a,0),a.p=!1,c=3;else if(242==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]=3,a.c[a.t]=4,a.p=!1,c=2;else if(254==a.n.c)$(a,0),a.c[a.t]=9,c=1;else if(255==a.n.c)$(a,0),a.c[a.t]=10,c=1;else if(256==a.n.c)$(a,0),a.c[a.t]=11,c=1;else if(257==a.n.c)$(a,0),a.c[a.t]=12,c=1;else if(258==a.n.c)$(a,0),a.c[a.t]=4, -c=1;else if(259==a.n.c)$(a,0),a.c[a.t]=5,c=1;else if(246==a.n.c)$(a,0),a.D=a.t,$(a,0),c=2;else if(247==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=3;else if(248==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=4;else if(253==a.n.c){var d,e,f,g,i,h,l,m,o,n,q;if(a.n.Kb){c=0;m=a.n.Kb;for(l=1;l<=m.y;++l)d=m.q[l][0],1==m.q[l][1]&&(c=d);d=a.t;l=a.D;$(a,0);e=a.J[a.t];g=a.M[a.t];mG(a,a.t);e=a.J[l]-e;g=a.M[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.t;++h)CG(a),a.c[a.t]=m.c[h],a.A[a.t]=m.A[h], 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function yG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])$G(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,$G(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){ur(a.n,"ERROR - cannot add aromatic spiro ring 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)CG(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)CG(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)HG(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[XG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[XG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(I,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=M(L(vE((a.J[b]+a.J[e])/2))),a.N[c]=M(L(vE((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;HG(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=M(L(vE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=M(L(vE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(HG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=M(L(vE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(vE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(HG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=M(L(vE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(vE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(mG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&ZG(a,i);-1<l&&(a.D=l)} -function $G(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)CG(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function ZG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=EG(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function XG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function aH(a,b,c){var d,e,f,g;e=dh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Ot(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Ot(c[d])&&!Ct(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)It(c[d],e)&&(b[d]=g,c[d]=dh,++f);if(f==a.t)break}return g==a.t} -function AF(a){var b,c,d;b=v(yF,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{zF(a,b);c=~~(c/2)-M(L(Math.round(b[0])));d=~~(d/2)-M(L(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;BF(a)}} -function zF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function xG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=bH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&ur(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?ur(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?ur(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?ur(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:ur(a.n,"Charge change not possible on the halogen !");break;case 18:ur(a.n, -"Use X button to change charge on the X atom !")}} -function dG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(I,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&mG(a,c);AF(a);ur(a.n,"Smaller part(s) removed !");return 1} -function EG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function IG(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];oG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),oG(a));4==a.s[d]&&(a.s[d]=1)}} -function WG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function SD(a){var b;cH(a);b=a.s.length;a.K=v(I,k,-1,b,1);a.N=v(I,k,-1,b,1);BF(a);oG(a)} -function CG(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(I,k,-1,c,1),EE(a.c,b,a.c.length),a.c=b,b=v(I,k,-1,c,1),EE(a.A,b,a.A.length),a.A=b,b=v(I,k,-1,c,1),EE(a.x,b,a.x.length),a.x=b,b=v(I,k,-1,c,1),EE(a.e,b,a.e.length),a.e=b,b=v(mt,r,1,c,0),EE(a.d,b,a.d.length),a.d=b,b=v(mt,r,1,c,0),EE(a.o,b,a.o.length),a.o=b,b=v(yF,r,-1,c,1),EE(a.J,b,a.J.length),a.J=b,b=v(yF,r,-1,c,1),EE(a.M,b,a.M.length),a.M=b,b=bt([c,7]),EE(a.G,b,a.G.length),a.G=b,c=v(I,k,-1,c,1),EE(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function XF(a,b,c,d,e,f){var g;g=M(L(vE(a.J[b]-c/2)));f||(g-=d-c);a=M(L(vE(a.M[b]-~~(e/2))));return new Ez(g-1-2,a-2,d+1+4,e+4)} -function HG(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(I,k,-1,b,1),EE(a.H,c,a.H.length),a.H=c,c=v(I,k,-1,b,1),EE(a.I,c,a.I.length),a.I=c,c=v(I,k,-1,b,1),EE(a.s,c,a.s.length),a.s=c,c=v(I,k,-1,b,1),EE(a.B,c,a.B.length),a.B=c,c=v(I,k,-1,b,1),EE(a.K,c,a.K.length),a.K=c,c=v(I,k,-1,b,1),EE(a.N,c,a.N.length),a.N=c,b=v(mt,r,1,b,0),EE(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function sG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(hF(),aa);i+="JME 2013-04-10 "+new SE+"\n \n";i+=rG(a.t,3)+rG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=KG(0.055999999999999994*(a.J[e]-c),10,4)+KG(0.055999999999999994*(g-a.M[e]),10,4)+KG(0,10,4);h=WF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+rG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=rG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:dH(a,e)&&(g=2),c=rG(a.H[e],3)+rG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=rG(a.I[e],3)+rG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=rG(a.I[e],3)+rG(a.H[e],3)),i+=c+rG(g,3)+rG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+rG(e,4)+rG(a.A[e],4)+aa);return i+"M END\n"} -function LG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,B,K,P,Y,da,N,oc,Dc,bg,xb,Od,Pd,Qd,Va,Ec;o=v(I,k,-1,a.t+10,1);n=v(I,k,-1,a.t+10,1);l=v(I,k,-1,a.t+1,1);m=v(I,k,-1,7,1);xb=v(I,k,-1,a.t+1,1);w=v(eH,r,-1,a.t+1,2);H=v(eH,r,-1,a.u+1,2);oc=0;if(0==a.t)return j;dG(a,!0);bg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){bg=!1;break}if(a.n.s&&bg){fH(a);IG(a);gH(a,H);hH(a,w,H);var Gb,td,ef,bc,ze,ud,vd,eb,lI,Td,t,wa,Im,Jm,Es,mf,Ma,Km,Lm,Hc,Mm;Gb=v(I,k,-1,a.t+1,1);td=v(I,k,-1,a.t+1,1);eb=v(iH,r,-1,a.t+1,3);var Fs=a.t,Nm, -th,Gs,ng,Cj,Fe,nf;Cj=v(iH,r,-1,Fs+2,3);Fe=v(I,k,-1,100,1);nf=5;ng=0;Fe[0]=3;Cj[1]=fh;Cj[2]=gh;Gs=2;if(!(3>Fs))for(;nf<Fe[ng]*Fe[ng];){th=0;for(Nm=!0;Nm&&th<=ng&&nf>=Fe[th]*Fe[th];)0==nf%Fe[th]?Nm=!1:++th;if(Nm){Cj[++Gs]=Lt(nf);if(Gs>=Fs)break;ng<Fe.length-1&&(++ng,Fe[ng]=nf)}nf+=2}for(t=1;t<=a.t;++t){for(wa=Lm=1;wa<=a.u;++wa)(a.H[wa]==t||a.I[wa]==t)&&(Lm*=a.i[wa]);Km=a.c[t];18==Km&&(Mm=a.o[t],ud=Mm.charCodeAt(0)-65+1,vd=0,1<Mm.length&&(vd=Mm.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Km=28*ud+vd); -mf=0;-2>a.A[t]?mf=1:-2==a.A[t]?mf=2:-1==a.A[t]?mf=3:1==a.A[t]?mf=4:2==a.A[t]?mf=5:2<a.A[t]&&(mf=6);Hc=1;eb[t]=Lt(Lm);Hc*=126;eb[t]=Gt(eb[t],Lt(a.x[t]*Hc));Hc*=7;eb[t]=Gt(eb[t],Lt(mf*Hc));Hc*=7;eb[t]=Gt(eb[t],Lt(Km*Hc));Hc*=783;eb[t]=Gt(eb[t],Lt(a.z[t]*Hc))}for(ze=0;!aH(a,Gb,eb);){Es=!1;for(t=1;t<=a.t;++t)Gb[t]!=td[t]&&(td[t]=Gb[t],Es=!0);if(Es){for(t=1;t<=a.t;++t){eb[t]=eh;for(wa=1;wa<=a.z[t];++wa)eb[t]=Pt(eb[t],Cj[Gb[a.G[t][wa]]])}ze=0}else if(0<ze){for(t=1;t<=a.t;++t)eb[t]=eh;t=1;a:for(;t<=a.t- -1;++t)for(wa=t+1;wa<=a.t;++wa)if(Gb[t]==Gb[wa]){eb[t]=fh;break a}}else{for(t=1;t<=a.t;++t){eb[t]=eh;for(wa=1;wa<=a.z[t];++wa)ef=a.G[t][wa],eb[t]=Pt(eb[t],Lt(a.c[ef]*a.i[XG(a,t,ef)]))}ze=1}aH(a,Gb,eb);for(t=1;t<=a.t;++t)eb[t]=Lt(td[t]*a.t+Gb[t])}for(t=1;t<=a.t;++t)td[t]=Gb[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(td[t]==Ma){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; -a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];td[t]=td[Ma];td[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Gb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Gb[a.H[t]],a.I[t]=Gb[a.I[t]],a.H[t]>a.I[t]&&(Td=a.H[t],a.H[t]=a.I[t],a.I[t]=Td,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Jm=Im= -a.t;bc=0;for(wa=t;wa<=a.u;++wa)a.H[wa]<Im?(Im=a.H[wa],Jm=a.I[wa],bc=wa):a.H[wa]==Im&&a.I[wa]<Jm&&(Jm=a.I[wa],bc=wa);Td=a.H[t];a.H[t]=a.H[bc];a.H[bc]=Td;Td=a.I[t];a.I[t]=a.I[bc];a.I[bc]=Td;Td=a.s[t];a.s[t]=a.s[bc];a.s[bc]=Td;Td=a.B[t];a.B[t]=a.B[bc];a.B[bc]=Td;lI=a.f[t];a.f[t]=a.f[bc];a.f[bc]=lI}SD(a);oG(a);gH(a,H);hH(a,w,H)}else{gH(a,H);a.i=v(I,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(I,k,-1,a.t+1,1);Ec=1;a.b[1]=1;for(da=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=xb[c]){Dc=!0;for(K=1;K<=oc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Dc=!1;break}Dc&&(++oc,o[oc]=c,n[oc]=g)}}else m[++N]=g;if(0==N){if(Ec==a.t)break;c=l[da--]}else if(1==N)xb[m[1]]=c,c=m[1],a.b[c]=++Ec;else{l[++da]=c;e=0;for(q=1;q<=N;++q)if(h=XG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=XG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);xb[e]=c;c=e;a.b[e]=++Ec}}xb=v(I,k,-1,a.t+1,1);b=v(I,k,-1,a.t+1,1);P=v(eH,r,-1,a.t+1,2);Od=v(eH,r,-1,a.t+1,2);f=Ec=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(xb[c]=f);b[++Ec]=c;for(a.b[c]=0;;){N=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=oc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++N,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Od[c]=!0;c=l[da--]}else break}f=c;c=e;1<N&&(l[++da]=f,P[e]=!0)}Pd=v(I,k,-1,a.u+1,1);Qd=v(I,k,-1,a.t+1,1);if(a.n.Jb){var nI=xb,tM=oc,Hs,oI,uh,Ge,Is,Js,Ka,Dj,Ks;uh=v(I,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)uh[b[Ka]]=Ka;Is=v(eH, -r,-1,a.u+1,2);for(Ka=1;Ka<=a.t;++Ka)Hs=b[Ka],oI=nI[Hs],Ge=XG(a,Hs,oI),0!=Ge&&(jH(a,Ge,uh,Pd,H),Is[Ge]=!0);for(Ka=1;Ka<=a.u;++Ka)Is[Ka]||jH(a,Ka,uh,Pd,H);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Js=Ks=0;for(Dj=1;Dj<=a.z[Ka];++Dj){Ge=XG(a,Ka,a.G[Ka][Dj]);if(5==a.i[Ge])continue a;1==a.s[Ge]&&0!=kH(a,Ge,Ka)&&++Ks;2==a.s[Ge]&&(Js=a.G[Ka][Dj])}if(0!=Ks)if(0<Js){var ia=a,qI=Ka,of=uh,Tc=Qd,qc=void 0,Ej=void 0,Ic=void 0,He=void 0,Jc=void 0,Om=void 0,Pm=void 0,Qm=void 0,Ud=void 0,Uc=void 0,Vc=void 0, -Ls=void 0,Fj=void 0,Vd=void 0,Gj=void 0,Ie=void 0,Hj=void 0,Ms=void 0,Ij=void 0,Je=void 0,rI=void 0,pf=void 0,sI=void 0,Ns=void 0,Jj=void 0,qf=void 0,Vc=1,Ej=qI,qc=v(I,k,-1,ia.t+1,1);for(qc[1]=qI;;){Ls=!1;for(Uc=1;Uc<=ia.z[Ej];++Uc)if(Ic=ia.G[Ej][Uc],!(Ic==qc[1]||Ic==qc[Vc-1]))if(He=XG(ia,Ej,Ic),2==ia.s[He]&&5!=ia.i[He]){Ej=qc[++Vc]=Ic;Ls=!0;break}if(!Ls)break}if(!(0==Vc%2||2>ia.z[qc[Vc]]||3<ia.z[qc[Vc]])){qf=qc[1];Jc=qc[~~((Vc+1)/2)];Ud=qc[Vc];pf=Je=Ie=Vd=0;Ns=Ms=!1;for(Uc=1;Uc<=ia.z[qf];++Uc)Ic= -ia.G[qf][Uc],He=XG(ia,qf,Ic),1!=ia.s[He]||5==ia.i[He]||(0==Vd?Vd=Ic:Ie=Ic);0<of[Ie]&&of[Vd]>of[Ie]&&(Om=Vd,Vd=Ie,Ie=Om);Fj=Vd;0==Vd&&(Fj=Ie,Ms=!0);for(Uc=1;Uc<=ia.z[Ud];++Uc)Ic=ia.G[Ud][Uc],He=XG(ia,Ud,Ic),1!=ia.s[He]||5==ia.i[He]||(0==Je?Je=Ic:pf=Ic);0<of[pf]&&of[Je]>of[pf]&&(Om=Je,Je=pf,pf=Om);Ij=Je;0==Je&&(Ij=pf,Ns=!0);Gj=kH(ia,XG(ia,qf,Vd),qf);Hj=kH(ia,XG(ia,qf,Ie),qf);rI=kH(ia,XG(ia,Ud,Je),Ud);sI=kH(ia,XG(ia,Ud,pf),Ud);1<(0>Gj+Hj?-(Gj+Hj):Gj+Hj)||0!=rI||0!=sI?ur(ia.n,"Bad stereoinfo on allene !"): -(Pm=ia.J[qc[Vc-1]]-ia.J[Ud],Qm=ia.M[qc[Vc-1]]-ia.M[Ud],Jj=Math.sqrt(Pm*Pm+Qm*Qm),0.001>Jj&&(Jj=0.001),0<(ia.M[Ij]-ia.M[qc[Vc-1]])*(Pm/Jj)-(ia.J[Ij]-ia.J[qc[Vc-1]])*(Qm/Jj)?Tc[Jc]=1:Tc[Jc]=-1,Ms&&(Tc[Jc]*=-1),Ns&&(Tc[Jc]*=-1),Fj==Vd&&0>Gj&&(Tc[Jc]*=-1),Fj==Ie&&0>Hj&&(Tc[Jc]*=-1),of[Fj]>of[Ij]&&(Tc[Jc]*=-1))}}else b:{var sb=a,Ya=Ka,Os=nI,tI=uh,uI=o,vI=n,uM=tM,Rm=Qd,Sm=void 0,Wc=void 0,Ps=void 0,vh=void 0,za=void 0,wh=void 0,xd=void 0,Kj=void 0,Wd=void 0,Ob=void 0,ea=void 0,ca=void 0,Ke=void 0,Tm=void 0, -Xc=void 0,G=void 0,Um=void 0,ca=v(I,k,-1,4,1),Tm=v(I,k,-1,4,1),Lj=void 0,Yc=void 0,Vm=void 0,Wm=void 0,Qs=void 0,Mj=void 0,Mj=-1;0<Os[Ya]&&(ca[++Mj]=Os[Ya]);for(Yc=1;Yc<=uM;++Yc)uI[Yc]==Ya&&(ca[++Mj]=vI[Yc]),vI[Yc]==Ya&&(ca[++Mj]=uI[Yc]);for(Yc=Mj+1;Yc<sb.z[Ya];++Yc){Qs=sb.t+1;Vm=1;c:for(;Vm<=sb.z[Ya];++Vm){Lj=sb.G[Ya][Vm];for(Wm=0;Wm<Yc;++Wm)if(Lj==ca[Wm])continue c;tI[Lj]<Qs&&(Qs=tI[Lj],ca[Yc]=Lj)}}0==Os[Ya]&&0<sb.x[Ya]?(ca[3]=ca[2],ca[2]=ca[1],ca[1]=ca[0],ca[0]=-1):0<sb.x[Ya]&&(ca[3]=ca[2],ca[2]= -ca[1],ca[1]=-1);for(za=Kj=wh=vh=Um=xd=Ob=0;4>za;++za)0>=ca[za]||(Sm=XG(sb,Ya,ca[za]),Tm[za]=kH(sb,Sm,Ya),0<Tm[za]?(++Ob,Um=ca[za],wh=ca[za]):0>Tm[za]?(++xd,vh=ca[za],wh=ca[za]):Kj=ca[za]);Wd=Ob+xd;G=v(I,k,-1,4,1);Xc=0;if(3==sb.z[Ya]){if(1==Ob&&1==xd||3==Wd&&0<Ob&&0<xd){ur(sb.n,"Error in C3H stereospecification !");break b}Ke=ca[0];1==Wd?Ke=wh:2==Wd&&(Ke=Kj);ea=VG(sb,Ya,Ke,ca);G[0]=wh;G[1]=-1;G[2]=ea[2];G[3]=ea[1];0<Ob?Xc=1:Xc=-1}else if(4==sb.z[Ya])if(1==Wd)ea=VG(sb,Ya,wh,ca),G[0]=ea[0],G[1]=ea[3], -G[2]=ea[2],G[3]=ea[1],0<Ob?Xc=1:Xc=-1;else{Ke=ca[0];1<Kj&&(Ke=Kj);1==Ob?Ke=Um:1==xd&&(Ke=vh);ea=VG(sb,Ya,Ke,ca);Wc=v(I,k,-1,4,1);for(za=0;4>za;++za)Sm=XG(sb,Ya,ea[za]),Wc[za]=kH(sb,Sm,Ya);if(4==Wd){if(0==Ob||0==xd){ur(sb.n,"Error in C4 stereospecification !");break b}if(1==Ob||1==xd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],Xc=Wc[0];else{for(za=0;4>za;++za)-1==Wc[za]&&(Wc[za]=0);Wd=2}}else if(3==Wd)if(3==Ob||3==xd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],0<Ob?Xc=-1:Xc=1;else{1==Ob?Ob=Ps=1:xd= -Ps=-1;for(za=0;4>za;++za)Wc[za]==Ps&&(Wc[za]=0);Wd=2}if(2==Wd)if(1==Ob&&1==xd)ea[1]==vh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==vh&&(ea[2]=ea[3]),G[0]=Um,G[1]=vh,G[2]=ea[2],G[3]=ea[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){ur(sb.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(G[0]=ea[0],G[1]=ea[2],G[2]=ea[1],G[3]=ea[3]):(G[0]=ea[1],G[1]=ea[3],G[2]=ea[2],G[3]=ea[0]);1<Ob?Xc=1:Xc=-1}}var lb=void 0;ca[0]==G[1]?(lb=G[0],G[0]=G[1],G[1]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[0]==G[2]?(lb=G[2],G[2]=G[0], -G[0]=lb,lb=G[1],G[1]=G[3],G[3]=lb):ca[0]==G[3]&&(lb=G[3],G[3]=G[0],G[0]=lb,lb=G[1],G[1]=G[2],G[2]=lb);ca[1]==G[2]?(lb=G[1],G[1]=G[2],G[2]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[1]==G[3]&&(lb=G[1],G[1]=G[3],G[3]=lb,lb=G[2],G[2]=G[3],G[3]=lb);G[2]==ca[2]?Rm[Ya]=1:G[2]==ca[3]?Rm[Ya]=-1:ur(sb.n,"Error in stereoprocessing ! - t30");Rm[Ya]*=Xc}}}Va=new DE;i=v(I,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];P[c]&&(Va.b.b+=ua);0<xb[q]&&lH(a,c,xb[c],Va,Pd);var xh=w[c],Ib=void 0,Nj=void 0, -yh=void 0,U=void 0,U=Nc,Ib=!1;0!=a.A[c]&&(Ib=!0);0!=Qd[c]&&(Ib=!0);yh=-1;for(Nj=1;Nj<=a.y;++Nj)if(a.q[Nj][0]==c){yh=a.q[Nj][1];break}-1<yh&&(Ib=!0);a.n.Ib&&0<a.e[c]&&(Ib=!0,yh=1);switch(a.c[c]){case 2:U=Ab;break;case 3:xh?U="c":U=Db;break;case 4:xh?(U=zf,0<a.x[c]&&(Ib=!0)):U=dc;break;case 5:xh?U="o":U=kc;break;case 7:xh?(U="p",0<a.x[c]&&(Ib=!0)):U=mc;break;case 8:xh?U=jg:U=zc;break;case 13:xh?U=mg:U=Bc;Ib=!0;break;case 6:U=Cc;Ib=!0;break;case 9:U=Qb;break;case 10:U=Jb;break;case 11:U=Cb;break;case 12:U= -Wb;break;case 1:U=Ub;Ib=!0;break;case 19:U=nc;Ib=!0;break;case 20:U=pc;Ib=!0;break;case 21:U=rc;Ib=!0;break;case 22:U=sc;Ib=!0;break;case 18:Ib=!0,U=a.o[c],(D(U,xa)||D(U,Sc)||D(U,vb))&&(Ib=!1)}Ib&&(U=Oc+U,1==Qd[c]?U+=ub:-1==Qd[c]&&(U+="@@"),1==a.x[c]?U+=Ub:1<a.x[c]&&(U+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?U+=ya:U+=Ca,1<Bj(a.A[c])&&(U+=Bj(a.A[c]))),-1<yh&&(U+=mb+yh),U+=Qc);kn(Va.b,U);for(B=1;B<=oc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&lH(a,o[B],n[B],Va,Pd),9<B&&(Va.b.b+="%"),jn(Va,j+ -(new S(B)).b);Od[c]&&(Va.b.b+=va)}return Va.b.b} -function mG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)JD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function nG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&mG(a,c);0==a.z[d]&&mG(a,d)} -function fH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=XG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&mG(a,c)}}}function cH(a){var b;b=a.c.length;a.G=bt([b,7]);a.z=v(I,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function hH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(I,k,-1,a.u+1,1);o=v(eH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[XG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:dH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(eH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function BF(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=M(L(vE((a.J[b]+a.J[c])/2))),a.N[d]=M(L(vE((a.M[b]+a.M[c])/2)))}function gH(a,b){var c;for(c=1;c<=a.u;++c)YF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function WF(a,b){var c;c=(hF(),zD)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function dH(a,b){return 2==a.s[b]?!0:!1}function YF(a,b,c){var d,e,f,g;g=1;a.b=v(I,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function AG(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=bt([b+5,2]),EE(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function xD(a){var b;a.y=0;a.r=0;LG(a);for(b=1;b<=a.t;++b)a.D=b,AG(a);a.D=0} -function lG(a){var b,c;b=v(yF,r,-1,4,1);zF(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function uF(a,b){var c,d,e,f,g,i,h,l;c=v(yF,r,-1,4,1);zF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;zF(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function JG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function qG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&wE(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Ub);g=Aj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=Un(c,d+1);try{a.n.y=EC(i,10)}catch(h){if(h=Hi(h),y(h,119))a.n.y=0;else throw h;}a.D=b;AG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Db)?3:D(d,Ab)?2:D(d,dc)?4:D(d,kc)?5:D(d,mc)?7:D(d,zc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Cb)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Bc)?13:D(d,Cc)?6:D(d,nc)?19:D(d,pc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=eE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=eE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=eE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=eE(c,g++);for(;45==e;)--d,e=eE(c,g++)}a.A[b]=d}}} -function CD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new YC(b);try{for(;b.k=RC(b,b.b),b.k<b.j;)d=rE(EC(UC(b),10)).b,c=e=rE(EC(UC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Hi(f),y(f,119))gn(f);else throw f;}}function lH(a,b,c,d,e){b=XG(a,b,c);5!=a.i[b]&&dH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=tb,a=a.f[b],null!=a&&(e=a),kn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Pc)} -function BG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,ur(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:ur(a.n,"Stereomarking allowed only on single and double bonds!")} -function jH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=XG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=XG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=XG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=XG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))ur(a.n,"Not unique E/Z geometry !");else{i=XG(a,b,e);f=XG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=XG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function bH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=XG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(dH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function kH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function oG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=bH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function CF(a){UG(this);this.n=a;this.y=this.u=this.t=0} -function 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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Zt(c+a*Math.sin(j)),n[f]=Zt(d+a*Math.cos(j));f=e+1;b.o&&(hF(b,!1),iF(b,yF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Zt(c+(a-3)*Math.sin(j)),n[f]=Zt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function EF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,AE);wC(d,0,0,b,c);a.pb?(T(d,(HB(),MB)),c=14*(a.Z+a.T),gF(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,XB(AE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,BE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)fF(a,d,b,1),fF(a,d,b,2);a.d=c;sF(a.Vb,a.Rb,0,0)}} +function lF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);kF(a,b,c+o-j,f,d-4-j-1,e,h)} +function FF(a,b,c){var d,e,f,g,j,h;GF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=HF(b);b=new eE(b,j,!0);e=l;for(d=1;5>=d;++d)e=IF(b,j);d=JF(KD(uo(e.substr(0,3)),10)).b;g=JF(KD(uo(e.substr(3,3)),10)).b;IF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=IF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new KF(a,f)}YE(a,1,d,1);YE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new KF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",sE(a),!1;null!=a.j&&a.$&&LF(a.$,a.j,!0);null!=a.k&& +a.$&&LF(a.$,a.k,!1);j=MF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new NF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];YE(a,1,j,0)}c&&sE(a);return!0}function es(a,b){a.lb=!0;a.K=b}function xF(a,b){100>b&&(!HE[b]&&(HE[b]=new 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Index is out of range.");if(!d.b.d)throw new ww(bc); +d.b=d.b.d;OF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=ov(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(es(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QF(d),RF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=ov(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(es(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QF(d),RF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 101:a.Mb&&SF(a.Mb);a.Mb=new TF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new UF(a):a.Eb.hc.d.hb?VF(a.Eb.hc.d):WF(a.Eb);break;case 114:a.c&& +SF(a.c);a.c=new TF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,XF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=YF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(ZE,m,-1,4,1);$E(a.$,d);a.nb=!0;a.$=new NE(a.$);d=Zt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;ZF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,$F(a.$,a.$.E),a.$.E=0,WE(a)):0<a.$.F&&(a.nb=!0,aG(a.$,a.$.F),a.$.F=0,WE(a));bG(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new PC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new IC(c),OC(j,g),g.d=c,aB(g.e,a);Yz(a,j);a.F=j}cG(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(SF(a.p),a.p=null);0==a.$.E&&(a.p=new TF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,WE(a)),18==a.e&&(d=Go((fs(),gs).hc.b.pb,kh),dG(a.$,a.$.E,d),WE(a)),bG(a.$))}sE(a);return!0} +function Br(a){var b,c,d;d=RE(a);c=l;if(a.Gb){var e,f,g;g=Qt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)YF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(eG(g[1][0],3)+eG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+fG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+fG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new gG(a,a.gb,a.vb)),c=fG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function hG(a,b,c,d){var e;e=c;var f=d,g,j;(g=iG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=eF(a,!0)),a.x):(!a.w&&(a.w=eF(a,!1)),a.w),cG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=jG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=uF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",sE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",sE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=is(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)$F(a.$,a.$.E),a.$.E=0,WE(a);else{if(106==a.d)return!0;if(108==a.d)kG(a.$,a.$.E,0),WE(a);else if(157==a.d)kG(a.$,a.$.E,1),WE(a);else if(158==a.d)kG(a.$,a.$.E,-1),WE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):WE(a);else if(206<=a.d&&229>=a.d)a.P=2,lG(a.$),WE(a);else if(230==a.d)a.P=3,WE(a);else if(233<=a.d&&262>a.d)mG(a.$,!1),WE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;dG(a.$,a.$.E,Go(a.Eb.f.hc.b.pb,kh));a.$.n=!0;WE(a)}else if(105==a.d)nG(a.$),WE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Go((fs(),gs).hc.b.pb,kh),1>d.length&&(d=Nc),dG(a.$,a.$.E, +d)),WE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,lG(a.$),WE(a);else if(0<a.$.F)if(104==a.d)aG(a.$,a.$.F),a.$.F=0,WE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])es(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;$F(d,c);d.b[c]=0}a.$.F=0;WE(a)}else if(201==a.d)oG(a.$,a.$.F),WE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),WE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,WE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,WE(a);else if(206<=a.d&&229>=a.d)a.P=2,lG(a.$),WE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Go(a.Eb.f.hc.b.pb,kh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;WE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new dF(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(pG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,lG(a.$)):300<a.d?(pG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Go((fs(),gs).hc.b.pb,kh),1>d.length&&(d=Nc),dG(a.$,1,d))):230==a.d?qG(a,null,!0):233<=a.d&&262>a.d?(pG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,mG(a.$,!0)):wD();WE(a)}else e=!1;e&&(bG(a.$),a.mb=!1,a.ob=!1,a.nb=!0,sE(a))}return e} +function rG(a,b,c,d){var e,f;if(a.A||!a.ib||iG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=sG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)$F(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],W(b,0),aG(b,e),0<sG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){es(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;W(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<sG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;es(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(jG(b)||iG(b))UE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(ZE,m,-1,4,1);$E(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;VE(a);a.nb=!0;sE(a);a.Tb=c;a.Ub=d;return!0} +function tG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||iG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((yE(),GE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;uG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(uG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;VE(a);a.nb=!0;sE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function vG(a){if(a.A)return!0;a.jb&&(a.jb=!1,WE(a));a.lb=!1;a.Q=uh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=sG(b,b.u),6>b.A[c]&&(wG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),$F(b,b.u));b.D=!1;WE(a)}else a:{var b=a.$,e,f;c=sG(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):es(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],es(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(wF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(wF((b.N[b.G]+b.N[c])/2))))}}bF(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,PF(b),b.b.d=c),WE(a),a.s=!1)}else 5==a.P&&(bF(a.$),WE(a));0<a.P&&(a.E=!1,VE(a),a.nb=!0,bG(a.$),xG(a.$),sE(a),a.P=0,a.i=!1);if(GE&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,VE(a),a.nb=!0,sE(a);return!0}function VE(a){a.mb=!1;a.ob=!1;a.nb=!1} +function uG(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,gE(a.sb,K(yG,m,127,[new S(a.f),new S(b)]))} +function zG(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Qf)?a.Gb=!1:-1<b.indexOf(ng)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Lf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Uf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& 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GI(a){a.c=y(M,s,-1,20,1);a.B=y(M,s,-1,20,1);a.K=y(ZE,m,-1,20,1);a.N=y(ZE,m,-1,20,1);a.H=Qt([20,7]);a.e=y(M,s,-1,20,1);a.d=y(bu,m,1,20,0);a.p=y(bu,m,1,20,0);a.y=y(M,s,-1,20,1);a.A=y(M,s,-1,20,1);a.I=y(M,s,-1,20,1);a.J=y(M,s,-1,20,1);a.t=y(M,s,-1,20,1);a.C=y(M,s,-1,20,1);a.L=y(M,s,-1,20,1);a.O=y(M,s,-1,20,1);a.f=y(bu,m,1,20,0);a.r=Qt([10,2]);a.j=y(M,s,-1,101,1)} +function HI(a,b,c,d){var e,f,g,j,h,n,o,r,q;h=y(M,s,-1,4,1);f=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(f*f+g*g);0.001>o&&(o=0.001);q=g/o;e=f/o;n=y(M,s,-1,4,1);for(j=0;4>j;++j)d[j]==c||0>=d[j]||(0==n[1]?n[1]=d[j]:0==n[2]?n[2]=d[j]:0==n[3]&&(n[3]=d[j]));r=y(ZE,m,-1,4,1);d=y(ZE,m,-1,4,1);for(j=1;3>=j;++j)3==j&&0==n[3]||(f=(a.K[n[j]]-a.K[b])*e+(a.N[n[j]]-a.N[b])*q,g=(a.N[n[j]]-a.N[b])*e-(a.K[n[j]]-a.K[b])*q,o=Math.sqrt(f*f+g*g),0.001>o&&(o=0.001),r[j]=g/o,d[j]=f/o);a=II(r[1],d[1],r[2],d[2]);0<n[3]?(b= 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2:c=y(ZE,m,-1,2,1);KI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==sG(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;es(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];wG(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&oG(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(wF((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(wF((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function mG(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.E=a.u-2,W(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&kG(a,a.E,1),W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,kG(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)W(a,0),a.E= +a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];$F(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)pG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)wG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];ZF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];$F(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];wG(a);a.I[a.v]=n;a.J[a.v]=c+d;ZF(a);b&&($F(a,n),aF(a))}c=4}LI(a,c);a.E=a.G;b&& +(a.E=0)} +function KI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function lG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])MI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,MI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){es(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[JI(a,a.E,a.H[a.E][d])],2<d||1!=b){es(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(ZE,m,-1,2,1);KI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)pG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)pG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)pG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)wG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[JI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[JI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(wF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(wF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;wG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(wF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(wF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(wG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(wF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(wF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(wG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(wF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(wF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&($F(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&LI(a,j);-1<n&&(a.E=n)} +function MI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)pG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function LI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=sG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function JI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function NI(a,b,c){var d,e,f,g;e=uh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Hu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Hu(c[d])&&!vu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Bu(c[d],e)&&(b[d]=g,c[d]=uh,++f);if(f==a.u)break}return g==a.u} +function aF(a){var b,c,d;b=y(ZE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{$E(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;bF(a)}} +function $E(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function kG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=OI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&es(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?es(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?es(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?es(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:es(a.o,"Charge change not possible on the halogen !");break;case 18:es(a.o, +"Use X button to change charge on the X atom !")}} +function MF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&$F(a,c);aF(a);es(a.o,"Smaller part(s) removed !");return 1} +function sG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function xG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];bG(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),bG(a));4==a.t[d]&&(a.t[d]=1)}} +function II(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function ZF(a){var b;PI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);bF(a);bG(a)} +function pG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),cI(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),cI(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),cI(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),cI(a.e,b,a.e.length),a.e=b,b=y(bu,m,1,c,0),cI(a.d,b,a.d.length),a.d=b,b=y(bu,m,1,c,0),cI(a.p,b,a.p.length),a.p=b,b=y(ZE,m,-1,c,1),cI(a.K,b,a.K.length),a.K=b,b=y(ZE,m,-1,c,1),cI(a.N,b,a.N.length),a.N=b,b=Qt([c,7]),cI(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),cI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function CF(a,b,c,d,e,f,g){var j;j=O(N(wF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(wF(a.N[c]-~~(f/2))));return new GA(j-1-b,a-b,e+1+2*b,f+2*b)} +function wG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),cI(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),cI(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),cI(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),cI(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),cI(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),cI(a.O,c,a.O.length),a.O=c,b=y(bu,m,1,b,0),cI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function fG(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(yE(),aa);j+="JME 2013-10-12 "+new qI+"\n \n";j+=eG(a.u,3)+eG(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=CG(0.055999999999999994*(a.K[e]-c),10,4)+CG(0.055999999999999994*(g-a.N[e]),10,4)+CG(0,10,4);h=BF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+eG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=eG(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:QI(a,e)&&(g=2),c=eG(a.I[e],3)+eG(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=eG(a.J[e],3)+eG(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=eG(a.J[e],3)+eG(a.I[e],3)),j+=c+eG(g,3)+eG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+eG(e,4)+eG(a.B[e],4)+aa);return j+"M END\n"} +function EG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,vb,Y,L,ea,Oc,vg,zb,Vd,Wd,Xd,$a,Pc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);zb=y(M,s,-1,a.u+1,1);v=y(RI,m,-1,a.u+1,2);D=y(RI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;MF(a,!0);vg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){vg=!1;break}if(a.o.t&&vg){SI(a);xG(a);TI(a,D);UI(a,v,D);var Jb,Bd,uf,fc,Je,Cd,Dd,ib,XJ,ce,w,Aa,nn,on,xt,Af,Qa,pn,qn,Sc,rn;Jb=y(M,s,-1,a.u+1,1);Bd=y(M,s,-1,a.u+1,1);ib=y(VI,m,-1,a.u+1,3);var yt=a.u,sn, +Kh,zt,Hg,Vj,Qe,Bf;Vj=y(VI,m,-1,yt+2,3);Qe=y(M,s,-1,100,1);Bf=5;Hg=0;Qe[0]=3;Vj[1]=wh;Vj[2]=xh;zt=2;if(!(3>yt))for(;Bf<Qe[Hg]*Qe[Hg];){Kh=0;for(sn=!0;sn&&Kh<=Hg&&Bf>=Qe[Kh]*Qe[Kh];)0==Bf%Qe[Kh]?sn=!1:++Kh;if(sn){Vj[++zt]=Eu(Bf);if(zt>=yt)break;Hg<Qe.length-1&&(++Hg,Qe[Hg]=Bf)}Bf+=2}for(w=1;w<=a.u;++w){for(Aa=qn=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(qn*=a.i[Aa]);pn=a.c[w];18==pn&&(rn=a.p[w],Cd=rn.charCodeAt(0)-65+1,Dd=0,1<rn.length&&(Dd=rn.charCodeAt(1)-97),0>Cd&&(Cd=0),0>Dd&&(Dd=0),pn=28*Cd+Dd); +Af=0;-2>a.B[w]?Af=1:-2==a.B[w]?Af=2:-1==a.B[w]?Af=3:1==a.B[w]?Af=4:2==a.B[w]?Af=5:2<a.B[w]&&(Af=6);Sc=1;ib[w]=Eu(qn);Sc*=126;ib[w]=zu(ib[w],Eu(a.y[w]*Sc));Sc*=7;ib[w]=zu(ib[w],Eu(Af*Sc));Sc*=7;ib[w]=zu(ib[w],Eu(pn*Sc));Sc*=783;ib[w]=zu(ib[w],Eu(a.A[w]*Sc))}for(Je=0;!NI(a,Jb,ib);){xt=!1;for(w=1;w<=a.u;++w)Jb[w]!=Bd[w]&&(Bd[w]=Jb[w],xt=!0);if(xt){for(w=1;w<=a.u;++w){ib[w]=vh;for(Aa=1;Aa<=a.A[w];++Aa)ib[w]=Iu(ib[w],Vj[Jb[a.H[w][Aa]]])}Je=0}else if(0<Je){for(w=1;w<=a.u;++w)ib[w]=vh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Jb[w]==Jb[Aa]){ib[w]=wh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=vh;for(Aa=1;Aa<=a.A[w];++Aa)uf=a.H[w][Aa],ib[w]=Iu(ib[w],Eu(a.c[uf]*a.i[JI(a,w,uf)]))}Je=1}NI(a,Jb,ib);for(w=1;w<=a.u;++w)ib[w]=Eu(Bd[w]*a.u+Jb[w])}for(w=1;w<=a.u;++w)Bd[w]=Jb[w];for(Qa=1;Qa<=a.u;++Qa)for(w=1;w<=a.u;++w)if(Bd[w]==Qa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Qa];a.B[w]=a.B[Qa];a.K[w]=a.K[Qa];a.N[w]=a.N[Qa];a.A[w]=a.A[Qa];a.c[Qa]=a.c[0];a.B[Qa]=a.B[0]; +a.K[Qa]=a.K[0];a.N[Qa]=a.N[0];a.A[Qa]=a.A[0];Bd[w]=Bd[Qa];Bd[Qa]=Qa;a.p[0]=a.p[w];a.p[w]=a.p[Qa];a.p[Qa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Qa];a.e[Qa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Qa];a.d[Qa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Qa];a.y[Qa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Jb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Jb[a.I[w]],a.J[w]=Jb[a.J[w]],a.I[w]>a.J[w]&&(ce=a.I[w],a.I[w]=a.J[w],a.J[w]=ce,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){on=nn= 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if(1==L)zb[o[1]]=c,c=o[1],a.b[c]=++Pc;else{n[++Y]=c;e=0;for(u=1;u<=L;++u)if(h=JI(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=JI(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Pc}}zb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(RI,m,-1,a.u+1,2);Vd=y(RI,m,-1,a.u+1,2);f=Pc=Y=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(zb[c]=f);b[++Pc]=c;for(a.b[c]=0;;){L=e=0;vb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<vb&&(e=g,vb=a.b[g]))}if(0==e){if(0==Y)break a;Vd[c]=!0;c=n[Y--]}else break}f=c;c=e;1<L&&(n[++Y]=f,Q[e]=!0)}Wd=y(M,s,-1,a.v+1,1);Xd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var ZJ=zb,hO=ea,At,$J,Lh,Re,Bt,Ct,Oa,Wj,Dt;Lh=y(M,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Lh[b[Oa]]=Oa;Bt=y(RI,m,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)At=b[Oa],$J=ZJ[At],Re=JI(a,At,$J),0!=Re&&(WI(a,Re,Lh,Wd,D),Bt[Re]=!0);for(Oa=1;Oa<=a.v;++Oa)Bt[Oa]||WI(a,Oa,Lh,Wd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Ct=Dt=0;for(Wj=1;Wj<=a.A[Oa];++Wj){Re=JI(a,Oa,a.H[Oa][Wj]);if(5==a.i[Re])continue a;1==a.t[Re]&&0!=XI(a,Re,Oa)&&++Dt;2==a.t[Re]&&(Ct=a.H[Oa][Wj])}if(0!=Dt)if(0<Ct){var ka=a,bK=Oa,Cf=Lh,cd=Xd,vc=void 0,Xj=void 0,Tc=void 0,Se=void 0,Uc=void 0,tn=void 0,un=void 0,vn=void 0,de=void 0,dd=void 0,ed=void 0, +Et=void 0,Yj=void 0,ee=void 0,Zj=void 0,Te=void 0,$j=void 0,Ft=void 0,ak=void 0,Ue=void 0,cK=void 0,Df=void 0,dK=void 0,Gt=void 0,bk=void 0,Ef=void 0,ed=1,Xj=bK,vc=y(M,s,-1,ka.u+1,1);for(vc[1]=bK;;){Et=!1;for(dd=1;dd<=ka.A[Xj];++dd)if(Tc=ka.H[Xj][dd],!(Tc==vc[1]||Tc==vc[ed-1]))if(Se=JI(ka,Xj,Tc),2==ka.t[Se]&&5!=ka.i[Se]){Xj=vc[++ed]=Tc;Et=!0;break}if(!Et)break}if(!(0==ed%2||2>ka.A[vc[ed]]||3<ka.A[vc[ed]])){Ef=vc[1];Uc=vc[~~((ed+1)/2)];de=vc[ed];Df=Ue=Te=ee=0;Gt=Ft=!1;for(dd=1;dd<=ka.A[Ef];++dd)Tc= +ka.H[Ef][dd],Se=JI(ka,Ef,Tc),1!=ka.t[Se]||5==ka.i[Se]||(0==ee?ee=Tc:Te=Tc);0<Cf[Te]&&Cf[ee]>Cf[Te]&&(tn=ee,ee=Te,Te=tn);Yj=ee;0==ee&&(Yj=Te,Ft=!0);for(dd=1;dd<=ka.A[de];++dd)Tc=ka.H[de][dd],Se=JI(ka,de,Tc),1!=ka.t[Se]||5==ka.i[Se]||(0==Ue?Ue=Tc:Df=Tc);0<Cf[Df]&&Cf[Ue]>Cf[Df]&&(tn=Ue,Ue=Df,Df=tn);ak=Ue;0==Ue&&(ak=Df,Gt=!0);Zj=XI(ka,JI(ka,Ef,ee),Ef);$j=XI(ka,JI(ka,Ef,Te),Ef);cK=XI(ka,JI(ka,de,Ue),de);dK=XI(ka,JI(ka,de,Df),de);1<(0>Zj+$j?-(Zj+$j):Zj+$j)||0!=cK||0!=dK?es(ka.o,"Bad stereoinfo on allene !"): +(un=ka.K[vc[ed-1]]-ka.K[de],vn=ka.N[vc[ed-1]]-ka.N[de],bk=Math.sqrt(un*un+vn*vn),0.001>bk&&(bk=0.001),0<(ka.N[ak]-ka.N[vc[ed-1]])*(un/bk)-(ka.K[ak]-ka.K[vc[ed-1]])*(vn/bk)?cd[Uc]=1:cd[Uc]=-1,Ft&&(cd[Uc]*=-1),Gt&&(cd[Uc]*=-1),Yj==ee&&0>Zj&&(cd[Uc]*=-1),Yj==Te&&0>$j&&(cd[Uc]*=-1),Cf[Yj]>Cf[ak]&&(cd[Uc]*=-1))}}else b:{var wc=a,xc=Oa,iO=ZJ,jO=Lh,kO=r,lO=q,mO=hO,wn=Xd,xn=void 0,fd=void 0,Ht=void 0,Mh=void 0,Ea=void 0,Nh=void 0,Fd=void 0,ck=void 0,fe=void 0,Sb=void 0,ia=void 0,Lb=void 0,Ve=void 0,yn=void 0, +gd=void 0,pa=void 0,zn=void 0,Lb=y(M,s,-1,4,1),yn=y(M,s,-1,4,1),Oh=wc,ge=xc,eK=jO,It=iO,fK=kO,gK=lO,nO=mO,Mb=Lb,dk=void 0,hd=void 0,An=void 0,Bn=void 0,Jt=void 0,ek=void 0,ek=-1;0<It[ge]&&(Mb[++ek]=It[ge]);for(hd=1;hd<=nO;++hd)fK[hd]==ge&&(Mb[++ek]=gK[hd]),gK[hd]==ge&&(Mb[++ek]=fK[hd]);for(hd=ek+1;hd<Oh.A[ge];++hd){Jt=Oh.u+1;An=1;c:for(;An<=Oh.A[ge];++An){dk=Oh.H[ge][An];for(Bn=0;Bn<hd;++Bn)if(dk==Mb[Bn])continue c;eK[dk]<Jt&&(Jt=eK[dk],Mb[hd]=dk)}}0==It[ge]&&0<Oh.y[ge]?(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]= +Mb[0],Mb[0]=-1):0<Oh.y[ge]&&(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]=-1);for(Ea=ck=Nh=Mh=zn=Fd=Sb=0;4>Ea;++Ea)0>=Lb[Ea]||(xn=JI(wc,xc,Lb[Ea]),yn[Ea]=XI(wc,xn,xc),0<yn[Ea]?(++Sb,zn=Lb[Ea],Nh=Lb[Ea]):0>yn[Ea]?(++Fd,Mh=Lb[Ea],Nh=Lb[Ea]):ck=Lb[Ea]);fe=Sb+Fd;pa=y(M,s,-1,4,1);gd=0;if(3==wc.A[xc]){if(1==Sb&&1==Fd||3==fe&&0<Sb&&0<Fd){es(wc.o,"Error in C3H stereospecification !");break b}Ve=Lb[0];1==fe?Ve=Nh:2==fe&&(Ve=ck);ia=HI(wc,xc,Ve,Lb);pa[0]=Nh;pa[1]=-1;pa[2]=ia[2];pa[3]=ia[1];0<Sb?gd=1:gd=-1}else if(4==wc.A[xc])if(1== +fe)ia=HI(wc,xc,Nh,Lb),pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],0<Sb?gd=1:gd=-1;else{Ve=Lb[0];1<ck&&(Ve=ck);1==Sb?Ve=zn:1==Fd&&(Ve=Mh);ia=HI(wc,xc,Ve,Lb);fd=y(M,s,-1,4,1);for(Ea=0;4>Ea;++Ea)xn=JI(wc,xc,ia[Ea]),fd[Ea]=XI(wc,xn,xc);if(4==fe){if(0==Sb||0==Fd){es(wc.o,"Error in C4 stereospecification !");break b}if(1==Sb||1==Fd)pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],gd=fd[0];else{for(Ea=0;4>Ea;++Ea)-1==fd[Ea]&&(fd[Ea]=0);fe=2}}else if(3==fe)if(3==Sb||3==Fd)pa[0]=ia[0],pa[1]=ia[3],pa[2]= +ia[2],pa[3]=ia[1],0<Sb?gd=-1:gd=1;else{1==Sb?Sb=Ht=1:Fd=Ht=-1;for(Ea=0;4>Ea;++Ea)fd[Ea]==Ht&&(fd[Ea]=0);fe=2}if(2==fe)if(1==Sb&&1==Fd)ia[1]==Mh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Mh&&(ia[2]=ia[3]),pa[0]=zn,pa[1]=Mh,pa[2]=ia[2],pa[3]=ia[1],gd=1;else{if(fd[0]==fd[1]||fd[1]==fd[2]){es(wc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=fd[0]?(pa[0]=ia[0],pa[1]=ia[2],pa[2]=ia[1],pa[3]=ia[3]):(pa[0]=ia[1],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[0]);1<Sb?gd=1:gd=-1}}var $=pa,fk=Lb,rb=void 0;fk[0]==$[1]?(rb= +$[0],$[0]=$[1],$[1]=rb,rb=$[2],$[2]=$[3],$[3]=rb):fk[0]==$[2]?(rb=$[2],$[2]=$[0],$[0]=rb,rb=$[1],$[1]=$[3],$[3]=rb):fk[0]==$[3]&&(rb=$[3],$[3]=$[0],$[0]=rb,rb=$[1],$[1]=$[2],$[2]=rb);fk[1]==$[2]?(rb=$[1],$[1]=$[2],$[2]=rb,rb=$[2],$[2]=$[3],$[3]=rb):fk[1]==$[3]&&(rb=$[1],$[1]=$[3],$[3]=rb,rb=$[2],$[2]=$[3],$[3]=rb);pa[2]==Lb[2]?wn[xc]=1:pa[2]==Lb[3]?wn[xc]=-1:es(wc.o,"Error in stereoprocessing ! - t30");wn[xc]*=gd}}}$a=new bI;j=y(M,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&($a.b.b+=ua);0<zb[u]&&YI(a,c,zb[c],$a,Wd);var Ph=v[c],Nb=void 0,gk=void 0,Qh=void 0,V=void 0,V=Nc,Nb=!1;0!=a.B[c]&&(Nb=!0);0!=Xd[c]&&(Nb=!0);Qh=-1;for(gk=1;gk<=a.z;++gk)if(a.r[gk][0]==c){Qh=a.r[gk][1];break}-1<Qh&&(Nb=!0);a.o.Ob&&0<a.e[c]&&(Nb=!0,Qh=1);switch(a.c[c]){case 2:V=Bb;break;case 3:Ph?V="c":V=Fb;break;case 4:Ph?(V=Mf,0<a.y[c]&&(Nb=!0)):V=ic;break;case 5:Ph?V="o":V=pc;break;case 7:Ph?(V="p",0<a.y[c]&&(Nb=!0)):V=rc;break;case 8:Ph?V=zg:V=Fc;break;case 13:Ph?V=Dg:V=Hc;Nb=!0;break;case 6:V= +Ic;Nb=!0;break;case 9:V=Ub;break;case 10:V=Kb;break;case 11:V=Eb;break;case 12:V=$b;break;case 1:V=Yb;Nb=!0;break;case 19:V=sc;Nb=!0;break;case 20:V=tc;Nb=!0;break;case 21:V=uc;Nb=!0;break;case 22:V=yc;Nb=!0;break;case 18:Nb=!0,V=a.p[c],(H(V,wa)||H(V,Zc)||H(V,wb))&&(Nb=!1)}Nb&&(V=Qc+V,1==Xd[c]?V+=tb:-1==Xd[c]&&(V+=ub),1==a.y[c]?V+=Yb:1<a.y[c]&&(V+=Yb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<jk(a.B[c])&&(V+=jk(a.B[c]))),-1<Qh&&(V+=lb+Qh),V+=Wc);Jn($a.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&YI(a,r[E],q[E],$a,Wd),9<E&&($a.b.b+="%"),In($a,l+(new S(E)).b);Vd[c]&&($a.b.b+=va)}return $a.b.b}function DG(a){a=new NE(a);ZF(a);return a} +function $F(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)cF(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function aG(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&$F(a,c);0==a.A[d]&&$F(a,d)} +function SI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=JI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&$F(a,c)}}}function PI(a){var b;b=a.c.length;a.H=Qt([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function UI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(RI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[JI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(RI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(RI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:QI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(RI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function bF(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(wF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(wF((a.N[b]+a.N[c])/2)))}function TI(a,b){var c;for(c=1;c<=a.v;++c)DF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function BF(a,b){var c;c=(yE(),EE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function QI(a,b){return 2==a.t[b]?!0:!1}function DF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function nG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Qt([b+5,2]),cI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function XF(a){var b;a.z=0;a.s=0;EG(a);for(b=1;b<=a.u;++b)a.E=b,nG(a);a.E=0} +function YF(a){var b,c;b=y(ZE,m,-1,4,1);$E(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function UE(a,b){var c,d,e,f,g,j,h,n;c=y(ZE,m,-1,4,1);$E(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;$E(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function AG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function dG(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&XH(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Yb);g=ik(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Co(c,d+1);try{a.o.z=KD(j,10)}catch(h){if(h=cj(h),A(h,124))a.o.z=0;else throw h;}a.E=b;nG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Fb)?3:H(d,Bb)?2:H(d,ic)?4:H(d,pc)?5:H(d,rc)?7:H(d,Fc)?8:H(d,Ub)?9:H(d,Kb)?10:H(d,Eb)?11:H(d,$b)?12:H(d,Yb)?1:H(d,Hc)?13:H(d,Ic)?6:H(d,sc)?19:H(d,tc)?20:H(d,uc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=IH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=IH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=IH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=IH(c,g++);for(;45==e;)--d,e=IH(c,g++)}a.B[b]=d}}} +function LF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new fE(b);try{for(;b.k=ZD(b,b.b),b.k<b.j;)d=JF(KD(bE(b),10)).b,c=e=JF(KD(bE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=cj(f),A(f,124))Gn(f);else throw f;}}function YI(a,b,c,d,e){b=JI(a,b,c);5!=a.i[b]&&QI(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),Jn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Vc)} +function oG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,es(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:es(a.o,"Stereomarking allowed only on single and double bonds!")} +function WI(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=JI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=JI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=JI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=JI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))es(a.o,"Not unique E/Z geometry !");else{j=JI(a,b,e);f=JI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=JI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function OI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=JI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(QI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function XI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function bG(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=OI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function dF(a){GI(this);this.o=a;this.z=this.v=this.u=0} +function KF(a,b){var c,d,e,f,g,j,h;dF.call(this,a);f=l;j=HF(b);if(null!=j){h=new eE(b,j,!0);for(e=1;4>=e;++e)f=IF(h,j);g=JF(KD(uo(f.substr(0,3)),10)).b;c=JF(KD(uo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)pG(this),f=IF(h,j),this.K[e]=(new UH(RH(uo(f.substr(0,10))))).b,this.N[e]=-(new UH(RH(uo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=uo(f.substr(31,d-31)),dG(this,e,d),62<=f.length&&(f=uo(f.substr(60,3)),0<f.length&&(f=JF(KD(f,10)).b,0<f&&(this.E=e,a.z=f,nG(this),this.E=0)));for(e=1;e<=c;++e)wG(this), +f=IF(h,j),this.I[e]=JF(KD(uo(f.substr(0,3)),10)).b,this.J[e]=JF(KD(uo(f.substr(3,3)),10)).b,g=JF(KD(uo(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=JF(KD(uo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);PI(this);AG(this);aF(this);for(ZF(this);(h.k=ZD(h,h.b),h.k<h.j)&&!(null==(f=bE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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104:U(b,yA);X(b,h+7,g+7,h+a.Z-7,g+a.Z-7);X(b,h+8,g+7,h+a.Z-6,g+a.Z-7);X(b,h+7,g+a.Z-7,h+a.Z-7,g+7);X(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,xA);break;case 105:a.Ob?(U(b,CA),X(b,h+11,g+5,h+9,g+9),X(b,h+9,g+9,h+4,g+9),X(b,h+4,g+9,h+8,g+12),X(b, +h+8,g+12,h+6,g+18),X(b,h+6,g+18,h+11,g+15),X(b,h+12,g+5,h+14,g+9),X(b,h+14,g+9,h+19,g+9),X(b,h+19,g+9,h+15,g+12),X(b,h+15,g+12,h+17,g+18),X(b,h+17,g+18,h+12,g+15),U(b,xA)):MD(a,b,h,g,"123");break;case 114:U(b,EA);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);fB(b,d,c,f,f);U(b,xA);ND(a,b,h,g,rA,"i");break;case 201:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);X(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:X(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);X(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:X(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));X(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);X(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:X(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));X(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));X(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:OD(a,b,h,g+2,3);break;case 207:OD(a,b,h,g,4);break; +case 208:OD(a,b,h,g,5);break;case 209:OD(a,b,h,g,1);break;case 210:OD(a,b,h,g,6);break;case 211:OD(a,b,h,g,7);break;case 212:OD(a,b,h,g,8);break;case 213:MD(a,b,h,g,"FG"),a.G=new uB(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=cD[d]&&ND(a,b,h,g,aD[d],cD[d])} +function PD(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,U(d,ZC),fB(d,0,0,c,b),a.pb?(U(d,(qA(),vA)),GD(d,-1,0,c,b-1)):(U(d,$C),X(d,0,0,c-1-2,0),U(d,GA(ZC)),X(d,0,b-1,c-1,b-1),X(d,c-1,0,c-1,b-1)),QD(d,a.Y),U(d,(qA(),xA)),-1!=a.K.toLowerCase().indexOf(je)&&U(d,yA),RD(d,a.K,10,15),SD(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function TD(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;U(d,ZC);fB(d,0,0,c,b);a.pb?(U(d,(qA(),vA)),X(d,0,b-1,c,b-1),e=UD*(a.Z+a.T)+2,X(d,0,e,c,e),X(d,0,e,0,b),X(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,$C),X(d,0,0,0,b-1),X(d,0,UD*a.Z,b-1,UD*a.Z),U(d,GA(ZC)),X(d,c-1,0,c-1,b-1-a.Z),X(d,0,b-1,c-1,b-1));for(b=3;b<=UD+2;++b)FD(a,d,1,b);SD(a.Vb,a.R,0,2*a.Z+a.T)}} +function VD(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;U(e,a.u);fB(e,0,0,c,b);d=a.eb?(CB(),FB):(CB(),HB);if((CB(),DB)==(CB(),DB))d==FB?e.b=l:e.b=xg;d=new Pz(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,qb=o=v=r=j=void 0,V=o=j=void 0,L=h=r=h=void 0,fa=D=Q=void 0,J=h=q=r=r=E=u=L=j=V=V=v=L=J=q=V=L=u=fa=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,fa=3;f.x&&(AD(f),xD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=N(M(WD(13*f.o.C*j)));XD(f.o,j);f.o.B&&(U(g,(qA(),xA)),GD(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=N(M(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(XC(),dD)[f.e[j]]),h=g,r=K(f.K[j]-o/2),V=K(f.N[j]-o/2),L=u=o,HD(h,!0),ID(h,JD(h,r,V,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(U(g,(XC(),dD)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+ +Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*fa*Q,J=3*fa*D,V=y(I,s,-1,4,1),r=y(I,s,-1,4,1),V[0]=K(f.K[h]+q),r[0]=K(f.N[h]-J),V[1]=K(f.K[o]+q),r[1]=K(f.N[o]-J),V[2]=K(f.K[o]-q),r[2]=K(f.N[o]+J),V[3]=K(f.K[h]-q),r[3]=K(f.N[h]+J),o=g,h=V,HD(o,!0),ID(o,YD(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){U(g,(qA(),xA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(XC(),dD)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];V=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=V-L,Q=r-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), +Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,BA);q=n*Q;J=n*D;X(g,N(M(Math.round(L+q))),N(M(Math.round(u-J))),N(M(Math.round(V+q))),N(M(Math.round(r-J))));X(g,N(M(Math.round(L-q))),N(M(Math.round(u+J))),N(M(Math.round(V-q))),N(M(Math.round(r+J))));U(g,xA);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));r=N(M(Math.round(r)));X(g,o,h,V,r);L=N(M(Math.round(fa*Q)));u=N(M(Math.round(fa*D)));X(g,o+L,h-u,V+L,r-u);X(g,o-L,h+u,V-L,r+u);break;case 9:case 0:for(h=0;10>h;++h)v= +L-(L-V)/10*h,E=u-(u-r)/10*h,X(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));QD(g,f.o.n);o=ZD(f.o.o);J=f.f[j];h=ub;null!=J&&(h=J);J=KB(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));q=N(M(Math.round((u+r)/2+~~(o/2)-1)));U(g,BA);RD(g,h,L,q);U(g,xA);break;default:if(1==f.C[j]||3==f.C[j])q=fa*Q,J=fa*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+q))),v[0]=N(M(Math.round(r-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V-q))),v[2]=N(M(Math.round(r+ +J))),o=g,h=E,r=v,HD(o,!0),ID(o,YD(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*Q;J=fa*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-r)/10*h,o=h/10,X(g,N(M(Math.round(v+q*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-q*o))),N(M(Math.round(E+J*o))))}else X(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(r))))}}D=y(yD,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]=D[o]/Q[o]+n/Q[o];QD(g,f.o.n); +o=ZD(f.o.o);J=y(Ks,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);r=y(I,s,-1,f.u+1,1);n=y($D,m,55,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(WD(2*f.o.C))));for(j=1;j<=f.u;++j)h=aE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=r[j]=KB(f.o.o,h),n[j]=bE(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,qb=l,f.o.Lb&&0<f.y[j]&&(qb+=Xb,1<f.y[j]&& +(qb+=f.y[j])),v=l,0!=f.B[j]&&(1<Wj(f.B[j])&&(v+=Wj(f.B[j])),0<f.B[j]?v+=ya:v+=Ca),L||!E?h=h+qb+v+l:h=v+qb+l+h,E||(q=h),J[j]=h,q=KB(f.o.o,q),v=KB(f.o.o,h),V[j]=q,r[j]=v,v=n[j]=bE(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(XC(),dD)[f.e[j]]),fB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(XC(),dD)[f.e[j]]):U(g,(qA(),xA)):U(g,(XC(),aD)[f.c[j]]),RD(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=V[j],v=r[j],L=N(M(WD(f.K[j]-q/2))),q=N(M(WD(f.N[j]+~~(o/2)-1))),U(g,(qA(),BA)),RD(g,ba+f.r[h][1], +L+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(qA(),yA):(qA(),EA)),0<f.E&&106!=f.o.d&&(v=n[f.E],GD(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(fa+1)*Q,J=(fa+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(WD(f.K[h]+q))),E[1]=N(M(WD(f.K[o]+q))),v[0]=N(M(WD(f.N[h]-J))),v[1]=N(M(WD(f.N[o]-J))),E[3]=N(M(WD(f.K[h]-q))),E[2]=N(M(WD(f.K[o]-q))),v[3]=N(M(WD(f.N[h]+J))),v[2]=N(M(WD(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(fa= +g,j=E,Q=v,fa.o&&(HD(fa,!1),ID(fa,YD(fa,j,Q,5,!0)))),106==f.o.d&&cE(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(qA(),yA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],GD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(qA(),vA)),X(e,c-1,0,c-1,b-1)):(U(e,GA(ZC)),X(e,c-1,0,c-1,b-1),U(e,ZC),X(e,c-2,0,c-2,b-1),U(e,$C),X(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(qA(),BA)),X(e,d,~~(b/2),d+48,~~(b/2)),X(e,d+48,~~(b/2),d+48-6,~~(b/2)+6), +X(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new TA($b,0,13),a.X=new JB(a.U),null!=a.cb&&(d=KB(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,U(e,(qA(),xA)),QD(e,a.U),RD(e,a.cb,c,b)));SD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function OD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(HD(b,!1),ID(b,YD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));X(b,h[0],n[0],h[1],n[1]);X(b,h[2],n[2],h[3],n[3]);X(b,h[4],n[4],h[5],n[5])}} +function dE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,ZC);fB(d,0,0,b,c);a.pb?(U(d,(qA(),vA)),c=14*(a.Z+a.T),GD(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,GA(ZC)),X(d,b-1,0,b-1,c-1),X(d,0,c-1,b-1-2,c-1),U(d,$C),X(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)FD(a,d,b,1),FD(a,d,b,2);a.d=c;SD(a.Vb,a.Rb,0,0)}} +function LD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);X(a,j,q,f,h);X(a,g,q,f,h);j=~~(n/3);X(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);KD(a,b,c+o-j,f,d-4-j-1,e,h)} +function eE(a,b,c){var d,e,f,g,j,h;fE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=gE(b);b=new RC(b,j,!0);e=l;for(d=1;5>=d;++d)e=hE(b,j);d=iE(wC(go(e.substr(0,3)),10)).b;g=iE(wC(go(e.substr(3,3)),10)).b;hE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=hE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new jE(a,f)}xD(a,1,d,1);xD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new jE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",uD(a),!1;null!=a.j&&a.$&&kE(a.$,a.j,!0);null!=a.k&& +a.$&&kE(a.$,a.k,!1);j=lE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new mE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];xD(a,1,j,0)}c&&uD(a);return!0}function br(a,b){a.lb=!0;a.K=b}function XD(a,b){100>b&&(!fD[b]&&(fD[b]=new TA($b,0,b)),!hD[b]&&Fs(hD,b,new JB(fD[b])),a.n=fD[b],a.o=hD[b])} +function fr(a,b){var c,d;if(0==b)return!1;tD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:CD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;nE(a,oE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new qv("Cannot redo. Index is out of range.");if(!d.b.d)throw new qv(cc); +d.b=d.b.d;nE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=ku(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(br(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=pE(d),qE(a,d,!1,!0),null!=a.tb&&TC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=ku(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(br(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=pE(d),qE(a,d,!1,!0),null!=a.tb&&TC(a.tb,null));break;case 101:a.Mb&&rE(a.Mb);a.Mb=new sE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new tE(a):a.Eb.hc.d._?uE(a.Eb.hc.d):vE(a.Eb);break;case 114:a.c&& +rE(a.c);a.c=new sE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,wE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=xE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(yD,m,-1,4,1);zD(a.$,d);a.nb=!0;a.$=new lD(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;yE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,zE(a.$,a.$.E),a.$.E=0,vD(a)):0<a.$.F&&(a.nb=!0,AE(a.$,a.$.F),a.$.F=0,vD(a));BE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new zB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new rB(c),xB(j,g),g.d=c,Kz(g.e,a);Hy(a,j);a.F=j}yB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(rE(a.p),a.p=null);0==a.$.E&&(a.p=new sE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,vD(a)),18==a.e&&(d=oo((cr(),dr).hc.b.hb,Zg),CE(a.$,a.$.E,d),vD(a)),BE(a.$))}uD(a);return!0} +function Zq(a){var b,c,d;d=pD(a);c=l;if(a.Gb){var e,f,g;g=zs([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)xE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(DE(g[1][0],3)+DE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+EE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+EE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new FE(a,a.gb,a.vb)),c=EE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function GE(a,b,c,d){var e;e=c;var f=d,g,j;(g=HE(b),j=0!=(b.f&2),g||j)?(a.Gb?yB((!a.x&&(a.x=ED(a,!0)),a.x),a,e,f):yB((!a.w&&(a.w=ED(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=IE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=UD+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",uD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",uD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=fr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)zE(a.$,a.$.E),a.$.E=0,vD(a);else{if(106==a.d)return!0;if(108==a.d)JE(a.$,a.$.E,0),vD(a);else if(157==a.d)JE(a.$,a.$.E,1),vD(a);else if(158==a.d)JE(a.$,a.$.E,-1),vD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Y(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):vD(a);else if(206<=a.d&&229>=a.d)a.P=2,KE(a.$),vD(a);else if(230==a.d)a.P=3,vD(a);else if(233<=a.d&&262>a.d)LE(a.$,!1),vD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;CE(a.$,a.$.E,oo(a.Eb.f.hc.b.hb,Zg));a.$.n=!0;vD(a)}else if(105==a.d)ME(a.$),vD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=oo((cr(),dr).hc.b.hb,Zg),1>d.length&&(d=Sc),CE(a.$,a.$.E, +d)),vD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,KE(a.$),vD(a);else if(0<a.$.F)if(104==a.d)AE(a.$,a.$.F),a.$.F=0,vD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])br(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;zE(d,c);d.b[c]=0}a.$.F=0;vD(a)}else if(201==a.d)NE(a.$,a.$.F),vD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),vD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,vD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,vD(a);else if(206<=a.d&&229>=a.d)a.P=2,KE(a.$),vD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=oo(a.Eb.f.hc.b.hb,Zg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;vD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new DD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(OE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Y(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,KE(a.$)):300<a.d?(OE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=oo((cr(),dr).hc.b.hb,Zg),1>d.length&&(d=Sc),CE(a.$,1,d))):230==a.d?PE(a,null,!0):233<=a.d&&262>a.d?(OE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,LE(a.$,!0)):iC();vD(a)}else e=!1;e&&(BE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,uD(a))}return e} +function QE(a,b,c,d){var e,f;if(a.A||!a.ib||HE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=RE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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+a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)VE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];yE(a);a.E=c+d;Y(a,0);o=a.K[a.u];q=a.N[a.u];zE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];VE(a);a.I[a.v]=n;a.J[a.v]=c+d;yE(a);b&&(zE(a,n),AD(a))}c=4}jH(a,c);a.E=a.G;b&& +(a.E=0)} +function iH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function KE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])kH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Y(a,0),a.E=a.u,kH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){br(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[hH(a,a.E,a.H[a.E][d])],2<d||1!=b){br(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(yD,m,-1,2,1);iH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)OE(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)OE(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)OE(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)VE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[hH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[hH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(WD((a.K[b]+a.K[e])/2))),a.O[c]=N(M(WD((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;VE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(WD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(WD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(VE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(WD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(WD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(VE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(WD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(WD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(zE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&jH(a,j);-1<n&&(a.E=n)} +function kH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)OE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function jH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=RE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function hH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function lH(a,b,c){var d,e,f,g;e=ih;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ct(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ct(c[d])&&!qt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)wt(c[d],e)&&(b[d]=g,c[d]=ih,++f);if(f==a.u)break}return g==a.u} +function AD(a){var b,c,d;b=y(yD,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{zD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;BD(a)}} +function zD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function JE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=mH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&br(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?br(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?br(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?br(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:br(a.o,"Charge change not possible on the halogen !");break;case 18:br(a.o, +"Use X button to change charge on the X atom !")}} +function lE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&zE(a,c);AD(a);br(a.o,"Smaller part(s) removed !");return 1} +function RE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function WE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];BE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),BE(a));4==a.t[d]&&(a.t[d]=1)}} +function gH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function yE(a){var b;nH(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);BD(a);BE(a)} +function OE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),AG(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),AG(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),AG(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),AG(a.e,b,a.e.length),a.e=b,b=y(Ks,m,1,c,0),AG(a.d,b,a.d.length),a.d=b,b=y(Ks,m,1,c,0),AG(a.p,b,a.p.length),a.p=b,b=y(yD,m,-1,c,1),AG(a.K,b,a.K.length),a.K=b,b=y(yD,m,-1,c,1),AG(a.N,b,a.N.length),a.N=b,b=zs([c,7]),AG(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),AG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function bE(a,b,c,d,e,f,g){var j;j=N(M(WD(a.K[c]-d/2)));g||(j-=e-d);a=N(M(WD(a.N[c]-~~(f/2))));return new qz(j-1-b,a-b,e+1+2*b,f+2*b)} +function VE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),AG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),AG(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),AG(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),AG(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),AG(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),AG(a.O,c,a.O.length),a.O=c,b=y(Ks,m,1,b,0),AG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function EE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(XC(),aa);j+="JME 2013-10-12 "+new OG+"\n \n";j+=DE(a.u,3)+DE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=aF(0.055999999999999994*(a.K[e]-c),10,4)+aF(0.055999999999999994*(g-a.N[e]),10,4)+aF(0,10,4);h=aE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+DE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=DE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:oH(a,e)&&(g=2),c=DE(a.I[e],3)+DE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=DE(a.J[e],3)+DE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=DE(a.J[e],3)+DE(a.I[e],3)),j+=c+DE(g,3)+DE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+DE(e,4)+DE(a.B[e],4)+aa);return j+"M END\n"} +function cF(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,qb,V,L,fa,Ec,cg,vb,Md,Nd,Od,Va,Fc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);vb=y(I,s,-1,a.u+1,1);v=y(pH,m,-1,a.u+1,2);D=y(pH,m,-1,a.v+1,2);fa=0;if(0==a.u)return l;lE(a,!0);cg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){cg=!1;break}if(a.o.t&&cg){qH(a);WE(a);rH(a,D);sH(a,v,D);var Eb,td,gf,Zb,ye,ud,vd,eb,lI,Td,w,xa,Jm,Km,Ts,nf,Oa,Lm,Mm,Ic,Nm;Eb=y(I,s,-1,a.u+1,1);td=y(I,s,-1,a.u+1,1);eb=y(tH,m,-1,a.u+1,3);var Us=a.u,Om, 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if(0<ye){for(w=1;w<=a.u;++w)eb[w]=jh;w=1;a:for(;w<=a.u- +1;++w)for(xa=w+1;xa<=a.u;++xa)if(Eb[w]==Eb[xa]){eb[w]=kh;break a}}else{for(w=1;w<=a.u;++w){eb[w]=jh;for(xa=1;xa<=a.A[w];++xa)gf=a.H[w][xa],eb[w]=Dt(eb[w],zt(a.c[gf]*a.i[hH(a,w,gf)]))}ye=1}lH(a,Eb,eb);for(w=1;w<=a.u;++w)eb[w]=zt(td[w]*a.u+Eb[w])}for(w=1;w<=a.u;++w)td[w]=Eb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(td[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; 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+a.u;Zb=0;for(xa=w;xa<=a.v;++xa)a.I[xa]<Jm?(Jm=a.I[xa],Km=a.J[xa],Zb=xa):a.I[xa]==Jm&&a.J[xa]<Km&&(Km=a.J[xa],Zb=xa);Td=a.I[w];a.I[w]=a.I[Zb];a.I[Zb]=Td;Td=a.J[w];a.J[w]=a.J[Zb];a.J[Zb]=Td;Td=a.t[w];a.t[w]=a.t[Zb];a.t[Zb]=Td;Td=a.C[w];a.C[w]=a.C[Zb];a.C[Zb]=Td;lI=a.f[w];a.f[w]=a.f[Zb];a.f[Zb]=lI}yE(a);BE(a);rH(a,D);sH(a,v,D)}else{rH(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Fc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=vb[c]){Ec=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++fa,r[fa]=c,q[fa]=g)}}else o[++L]=g;if(0==L){if(Fc==a.u)break;c=n[V--]}else if(1==L)vb[o[1]]=c,c=o[1],a.b[c]=++Fc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=hH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=hH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);vb[e]=c;c=e;a.b[e]=++Fc}}vb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(pH,m,-1,a.u+1,2);Md=y(pH,m,-1,a.u+1,2);f=Fc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(vb[c]=f);b[++Fc]=c;for(a.b[c]=0;;){L=e=0;qb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<qb&&(e=g,qb=a.b[g]))}if(0==e){if(0==V)break a;Md[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Nd=y(I,s,-1,a.v+1,1);Od=y(I,s,-1,a.u+1,1);if(a.o.Pb){var nI=vb,pM=fa,Ws,oI,th,He,Xs,Ys,Na,Dj,Zs;th=y(I,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)th[b[Na]]=Na;Xs=y(pH,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)Ws=b[Na],oI=nI[Ws],He=hH(a,Ws,oI),0!=He&&(uH(a,He,th,Nd,D),Xs[He]=!0);for(Na=1;Na<=a.v;++Na)Xs[Na]||uH(a,Na,th,Nd,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){Ys=Zs=0;for(Dj=1;Dj<=a.A[Na];++Dj){He=hH(a,Na,a.H[Na][Dj]);if(5==a.i[He])continue a;1==a.t[He]&&0!=vH(a,He,Na)&&++Zs;2==a.t[He]&&(Ys=a.H[Na][Dj])}if(0!=Zs)if(0<Ys){var ja=a,qI=Na,pf=th,Xc=Od,kc=void 0,Ej=void 0,Jc=void 0,Ie=void 0,Kc=void 0,Pm=void 0,Qm=void 0,Rm=void 0,Ud=void 0,Yc=void 0,Zc=void 0, +$s=void 0,Fj=void 0,Vd=void 0,Gj=void 0,Je=void 0,Hj=void 0,at=void 0,Ij=void 0,Ke=void 0,rI=void 0,qf=void 0,sI=void 0,bt=void 0,Jj=void 0,rf=void 0,Zc=1,Ej=qI,kc=y(I,s,-1,ja.u+1,1);for(kc[1]=qI;;){$s=!1;for(Yc=1;Yc<=ja.A[Ej];++Yc)if(Jc=ja.H[Ej][Yc],!(Jc==kc[1]||Jc==kc[Zc-1]))if(Ie=hH(ja,Ej,Jc),2==ja.t[Ie]&&5!=ja.i[Ie]){Ej=kc[++Zc]=Jc;$s=!0;break}if(!$s)break}if(!(0==Zc%2||2>ja.A[kc[Zc]]||3<ja.A[kc[Zc]])){rf=kc[1];Kc=kc[~~((Zc+1)/2)];Ud=kc[Zc];qf=Ke=Je=Vd=0;bt=at=!1;for(Yc=1;Yc<=ja.A[rf];++Yc)Jc= +ja.H[rf][Yc],Ie=hH(ja,rf,Jc),1!=ja.t[Ie]||5==ja.i[Ie]||(0==Vd?Vd=Jc:Je=Jc);0<pf[Je]&&pf[Vd]>pf[Je]&&(Pm=Vd,Vd=Je,Je=Pm);Fj=Vd;0==Vd&&(Fj=Je,at=!0);for(Yc=1;Yc<=ja.A[Ud];++Yc)Jc=ja.H[Ud][Yc],Ie=hH(ja,Ud,Jc),1!=ja.t[Ie]||5==ja.i[Ie]||(0==Ke?Ke=Jc:qf=Jc);0<pf[qf]&&pf[Ke]>pf[qf]&&(Pm=Ke,Ke=qf,qf=Pm);Ij=Ke;0==Ke&&(Ij=qf,bt=!0);Gj=vH(ja,hH(ja,rf,Vd),rf);Hj=vH(ja,hH(ja,rf,Je),rf);rI=vH(ja,hH(ja,Ud,Ke),Ud);sI=vH(ja,hH(ja,Ud,qf),Ud);1<(0>Gj+Hj?-(Gj+Hj):Gj+Hj)||0!=rI||0!=sI?br(ja.o,"Bad stereoinfo on allene !"): +(Qm=ja.K[kc[Zc-1]]-ja.K[Ud],Rm=ja.N[kc[Zc-1]]-ja.N[Ud],Jj=Math.sqrt(Qm*Qm+Rm*Rm),0.001>Jj&&(Jj=0.001),0<(ja.N[Ij]-ja.N[kc[Zc-1]])*(Qm/Jj)-(ja.K[Ij]-ja.K[kc[Zc-1]])*(Rm/Jj)?Xc[Kc]=1:Xc[Kc]=-1,at&&(Xc[Kc]*=-1),bt&&(Xc[Kc]*=-1),Fj==Vd&&0>Gj&&(Xc[Kc]*=-1),Fj==Je&&0>Hj&&(Xc[Kc]*=-1),pf[Fj]>pf[Ij]&&(Xc[Kc]*=-1))}}else b:{var lc=a,mc=Na,qM=nI,rM=th,sM=r,tM=q,uM=pM,Sm=Od,Tm=void 0,$c=void 0,ct=void 0,uh=void 0,Aa=void 0,vh=void 0,xd=void 0,Kj=void 0,Wd=void 0,Ob=void 0,ha=void 0,Gb=void 0,Le=void 0,Um=void 0, +ad=void 0,oa=void 0,Vm=void 0,Gb=y(I,s,-1,4,1),Um=y(I,s,-1,4,1),wh=lc,Xd=mc,tI=rM,dt=qM,uI=sM,vI=tM,vM=uM,Hb=Gb,Lj=void 0,bd=void 0,Wm=void 0,Xm=void 0,et=void 0,Mj=void 0,Mj=-1;0<dt[Xd]&&(Hb[++Mj]=dt[Xd]);for(bd=1;bd<=vM;++bd)uI[bd]==Xd&&(Hb[++Mj]=vI[bd]),vI[bd]==Xd&&(Hb[++Mj]=uI[bd]);for(bd=Mj+1;bd<wh.A[Xd];++bd){et=wh.u+1;Wm=1;c:for(;Wm<=wh.A[Xd];++Wm){Lj=wh.H[Xd][Wm];for(Xm=0;Xm<bd;++Xm)if(Lj==Hb[Xm])continue c;tI[Lj]<et&&(et=tI[Lj],Hb[bd]=Lj)}}0==dt[Xd]&&0<wh.y[Xd]?(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]= +Hb[0],Hb[0]=-1):0<wh.y[Xd]&&(Hb[3]=Hb[2],Hb[2]=Hb[1],Hb[1]=-1);for(Aa=Kj=vh=uh=Vm=xd=Ob=0;4>Aa;++Aa)0>=Gb[Aa]||(Tm=hH(lc,mc,Gb[Aa]),Um[Aa]=vH(lc,Tm,mc),0<Um[Aa]?(++Ob,Vm=Gb[Aa],vh=Gb[Aa]):0>Um[Aa]?(++xd,uh=Gb[Aa],vh=Gb[Aa]):Kj=Gb[Aa]);Wd=Ob+xd;oa=y(I,s,-1,4,1);ad=0;if(3==lc.A[mc]){if(1==Ob&&1==xd||3==Wd&&0<Ob&&0<xd){br(lc.o,"Error in C3H stereospecification !");break b}Le=Gb[0];1==Wd?Le=vh:2==Wd&&(Le=Kj);ha=fH(lc,mc,Le,Gb);oa[0]=vh;oa[1]=-1;oa[2]=ha[2];oa[3]=ha[1];0<Ob?ad=1:ad=-1}else if(4==lc.A[mc])if(1== +Wd)ha=fH(lc,mc,vh,Gb),oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],0<Ob?ad=1:ad=-1;else{Le=Gb[0];1<Kj&&(Le=Kj);1==Ob?Le=Vm:1==xd&&(Le=uh);ha=fH(lc,mc,Le,Gb);$c=y(I,s,-1,4,1);for(Aa=0;4>Aa;++Aa)Tm=hH(lc,mc,ha[Aa]),$c[Aa]=vH(lc,Tm,mc);if(4==Wd){if(0==Ob||0==xd){br(lc.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==xd)oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],ad=$c[0];else{for(Aa=0;4>Aa;++Aa)-1==$c[Aa]&&($c[Aa]=0);Wd=2}}else if(3==Wd)if(3==Ob||3==xd)oa[0]=ha[0],oa[1]=ha[3],oa[2]= +ha[2],oa[3]=ha[1],0<Ob?ad=-1:ad=1;else{1==Ob?Ob=ct=1:xd=ct=-1;for(Aa=0;4>Aa;++Aa)$c[Aa]==ct&&($c[Aa]=0);Wd=2}if(2==Wd)if(1==Ob&&1==xd)ha[1]==uh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==uh&&(ha[2]=ha[3]),oa[0]=Vm,oa[1]=uh,oa[2]=ha[2],oa[3]=ha[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){br(lc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(oa[0]=ha[0],oa[1]=ha[2],oa[2]=ha[1],oa[3]=ha[3]):(oa[0]=ha[1],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[0]);1<Ob?ad=1:ad=-1}}var W=oa,Nj=Gb,mb=void 0;Nj[0]==W[1]?(mb= +W[0],W[0]=W[1],W[1]=mb,mb=W[2],W[2]=W[3],W[3]=mb):Nj[0]==W[2]?(mb=W[2],W[2]=W[0],W[0]=mb,mb=W[1],W[1]=W[3],W[3]=mb):Nj[0]==W[3]&&(mb=W[3],W[3]=W[0],W[0]=mb,mb=W[1],W[1]=W[2],W[2]=mb);Nj[1]==W[2]?(mb=W[1],W[1]=W[2],W[2]=mb,mb=W[2],W[2]=W[3],W[3]=mb):Nj[1]==W[3]&&(mb=W[1],W[1]=W[3],W[3]=mb,mb=W[2],W[2]=W[3],W[3]=mb);oa[2]==Gb[2]?Sm[mc]=1:oa[2]==Gb[3]?Sm[mc]=-1:br(lc.o,"Error in stereoprocessing ! - t30");Sm[mc]*=ad}}}Va=new zG;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Va.b.b+=ua);0<vb[u]&&wH(a,c,vb[c],Va,Nd);var xh=v[c],Ib=void 0,Oj=void 0,yh=void 0,T=void 0,T=Sc,Ib=!1;0!=a.B[c]&&(Ib=!0);0!=Od[c]&&(Ib=!0);yh=-1;for(Oj=1;Oj<=a.z;++Oj)if(a.r[Oj][0]==c){yh=a.r[Oj][1];break}-1<yh&&(Ib=!0);a.o.Ob&&0<a.e[c]&&(Ib=!0,yh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:xh?T="c":T=Fb;break;case 4:xh?(T=Df,0<a.y[c]&&(Ib=!0)):T=ic;break;case 5:xh?T="o":T=sc;break;case 7:xh?(T="p",0<a.y[c]&&(Ib=!0)):T=uc;break;case 8:xh?T=qg:T=Hc;break;case 13:xh?T=tg:T=Mc;Ib=!0;break;case 6:T= +Nc;Ib=!0;break;case 9:T=Tb;break;case 10:T=Mb;break;case 11:T=Db;break;case 12:T=ac;break;case 1:T=Xb;Ib=!0;break;case 19:T=vc;Ib=!0;break;case 20:T=wc;Ib=!0;break;case 21:T=xc;Ib=!0;break;case 22:T=yc;Ib=!0;break;case 18:Ib=!0,T=a.p[c],(G(T,wa)||G(T,ed)||G(T,xb))&&(Ib=!1)}Ib&&(T=Tc+T,1==Od[c]?T+=wb:-1==Od[c]&&(T+="@@"),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=ya:T+=Ca,1<Wj(a.B[c])&&(T+=Wj(a.B[c]))),-1<yh&&(T+=nb+yh),T+=Wc);xn(Va.b,T);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&wH(a,r[E],q[E],Va,Nd),9<E&&(Va.b.b+="%"),wn(Va,l+(new S(E)).b);Md[c]&&(Va.b.b+=va)}return Va.b.b}function bF(a){a=new lD(a);yE(a);return a} +function zE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)CD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function AE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&zE(a,c);0==a.A[d]&&zE(a,d)} +function qH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=hH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&zE(a,c)}}}function nH(a){var b;b=a.c.length;a.H=zs([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function sH(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(pH,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[hH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(xb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(pH,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(pH,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:oH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(pH,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function BD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(WD((a.K[b]+a.K[c])/2))),a.O[d]=N(M(WD((a.N[b]+a.N[c])/2)))}function rH(a,b){var c;for(c=1;c<=a.v;++c)cE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function aE(a,b){var c;c=(XC(),cD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function oH(a,b){return 2==a.t[b]?!0:!1}function cE(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function ME(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=zs([b+5,2]),AG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function wE(a){var b;a.z=0;a.s=0;cF(a);for(b=1;b<=a.u;++b)a.E=b,ME(a);a.E=0} +function xE(a){var b,c;b=y(yD,m,-1,4,1);zD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function sD(a,b){var c,d,e,f,g,j,h,n;c=y(yD,m,-1,4,1);zD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;zD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function ZE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function CE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&tG(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Xb);g=Vj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){j=lv(c,d+1);try{a.o.z=wC(j,10)}catch(h){if(h=Pi(h),A(h,79))a.o.z=0;else throw h;}a.E=b;ME(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Fb)?3:G(d,Bb)?2:G(d,ic)?4:G(d,sc)?5:G(d,uc)?7:G(d,Hc)?8:G(d,Tb)?9:G(d,Mb)?10:G(d,Db)?11:G(d,ac)?12:G(d,Xb)?1:G(d,Mc)?13:G(d,Nc)?6:G(d,vc)?19:G(d,wc)?20:G(d,xc)?21:G(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=sG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=sG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=sG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=sG(c,g++);for(;45==e;)--d,e=sG(c,g++)}a.B[b]=d}}} +function kE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new SC(b);try{for(;b.k=LC(b,b.b),b.k<b.j;)d=iE(wC(OC(b),10)).b,c=e=iE(wC(OC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Pi(f),A(f,79))un(f);else throw f;}}function wH(a,b,c,d,e){b=hH(a,b,c);5!=a.i[b]&&oH(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),xn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Vc)} +function NE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,br(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:br(a.o,"Stereomarking allowed only on single and double bonds!")} +function uH(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=hH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=hH(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=hH(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=hH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))br(a.o,"Not unique E/Z geometry !");else{j=hH(a,b,e);f=hH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=hH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function mH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=hH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(oH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function vH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function BE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=mH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function DD(a){eH(this);this.o=a;this.z=this.v=this.u=0} +function 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QC(f);OC(g);OC(g);j=iE(wC(OC(g),10)).b; +for(e=1;e<=j;++e)c=iE(wC(OC(g),10)).b,this.B[c]=iE(wC(OC(g),10)).b}if(0==f.indexOf("M APO")){g=new QC(f);OC(g);OC(g);j=iE(wC(OC(g),10)).b;for(e=1;e<=j;++e)c=iE(wC(OC(g),10)).b,f=iE(wC(OC(g),10)).b,this.E=c,Y(this,0),CE(this,this.u,vc+f),this.E=0}}qH(this);yE(this)}} +function fF(a,b){var c,d,e,f,g;DD.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));tG(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new QC(b);d=iE(wC(OC(f),10)).b;e=iE(wC(OC(f),10)).b;for(c=1;c<=d;++c)g=OC(f),OE(this),CE(this,this.u,g),this.K[c]=(new pG(mG(OC(f)))).b,this.N[c]=-(new pG(mG(OC(f)))).b;for(c=1;c<=e;++c)if(VE(this),this.I[c]=iE(wC(OC(f),10)).b,this.J[c]=iE(wC(OC(f),10)).b,this.t[c]=iE(wC(OC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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103:U(b,GD); +a.qb&&EB(b,h+1,g+1,a.Z,a.Z,!1);U(b,XA);sE(a,b,h,g,"NEW");break;case 106:U(b,YA);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,XA);V(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));sE(a,b,h+6,g,qc);break;case 104:U(b,YA);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,XA);break;case 105:a.Ob?(U(b,bB),V(b,h+11,g+5,h+9,g+9),V(b,h+9,g+9,h+4,g+9),V(b,h+4,g+9,h+8,g+12),V(b, +h+8,g+12,h+6,g+18),V(b,h+6,g+18,h+11,g+15),V(b,h+12,g+5,h+14,g+9),V(b,h+14,g+9,h+19,g+9),V(b,h+19,g+9,h+15,g+12),V(b,h+15,g+12,h+17,g+18),V(b,h+17,g+18,h+12,g+15),U(b,XA)):sE(a,b,h,g,"123");break;case 114:U(b,dB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);FB(b,d,c,f,f);U(b,XA);tE(a,b,h,g,RA,"i");break;case 201:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:V(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));V(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);V(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:V(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));V(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));V(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:uE(a,b,h,g+2,3);break;case 207:uE(a,b,h,g,4);break; +case 208:uE(a,b,h,g,5);break;case 209:uE(a,b,h,g,1);break;case 210:uE(a,b,h,g,6);break;case 211:uE(a,b,h,g,7);break;case 212:uE(a,b,h,g,8);break;case 213:sE(a,b,h,g,"FG"),a.G=new UB(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=KD[d]&&tE(a,b,h,g,ID[d],KD[d])} +function vE(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,U(d,GD),FB(d,0,0,c,b),a.pb?(U(d,(QA(),VA)),mE(d,-1,0,c,b-1)):(U(d,HD),V(d,0,0,c-1-2,0),U(d,fB(GD)),V(d,0,b-1,c-1,b-1),V(d,c-1,0,c-1,b-1)),wE(d,a.Y),U(d,(QA(),XA)),-1!=a.K.toLowerCase().indexOf(ke)&&U(d,YA),xE(d,a.K,10,15),yE(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function zE(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;U(d,GD);FB(d,0,0,c,b);a.pb?(U(d,(QA(),VA)),V(d,0,b-1,c,b-1),e=AE*(a.Z+a.T)+2,V(d,0,e,c,e),V(d,0,e,0,b),V(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,HD),V(d,0,0,0,b-1),V(d,0,AE*a.Z,b-1,AE*a.Z),U(d,fB(GD)),V(d,c-1,0,c-1,b-1-a.Z),V(d,0,b-1,c-1,b-1));for(b=3;b<=AE+2;++b)lE(a,d,1,b);yE(a.Vb,a.R,0,2*a.Z+a.T)}} +function BE(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;U(e,a.u);FB(e,0,0,c,b);d=a.eb?(aC(),dC):(aC(),fC);if((aC(),bC)==(aC(),bC))d==dC?e.b=l:e.b=xg;d=new oA(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,R=void 0,ub=o=v=r=j=void 0,Y=o=j=void 0,M=h=r=h=void 0,ea=D=R=void 0,J=h=q=r=r=E=t=M=j=Y=Y=v=M=J=q=Y=M=t=ea=q=J=n=R=o=v=v=E=J=void 0, +D=R=1,n=2,ea=3;f.x&&(gE(f),dE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=P(O(CE(13*f.o.C*j)));DE(f.o,j);f.o.B&&(U(g,(QA(),XA)),mE(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=P(O(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(ED(),LD)[f.e[j]]),h=g,r=vt(f.K[j]-o/2),Y=vt(f.N[j]-o/2),M=t=o,nE(h,!0),oE(h,pE(h,r,Y,t,M)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(U(g,(ED(),LD)[f.e[h]]),J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J* +J+R*R),1>D&&(D=1),R/=D,D=J/D,q=3*ea*R,J=3*ea*D,Y=y(N,s,-1,4,1),r=y(N,s,-1,4,1),Y[0]=vt(f.K[h]+q),r[0]=vt(f.N[h]-J),Y[1]=vt(f.K[o]+q),r[1]=vt(f.N[o]-J),Y[2]=vt(f.K[o]-q),r[2]=vt(f.N[o]+J),Y[3]=vt(f.K[h]-q),r[3]=vt(f.N[h]+J),o=g,h=Y,nE(o,!0),oE(o,EE(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){U(g,(QA(),XA));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(ED(),LD)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;M=f.K[h];t=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-M,R=r-t,D=Math.sqrt(J*J+R*R), +1>D&&(D=1),R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,aB);q=n*R;J=n*D;V(g,P(O(Math.round(M+q))),P(O(Math.round(t-J))),P(O(Math.round(Y+q))),P(O(Math.round(r-J))));V(g,P(O(Math.round(M-q))),P(O(Math.round(t+J))),P(O(Math.round(Y-q))),P(O(Math.round(r+J))));U(g,XA);break;case 3:o=P(O(Math.round(M)));h=P(O(Math.round(t)));Y=P(O(Math.round(Y)));r=P(O(Math.round(r)));V(g,o,h,Y,r);M=P(O(Math.round(ea*R)));t=P(O(Math.round(ea*D)));V(g,o+M,h-t,Y+M,r-t);V(g,o-M,h+t,Y-M,r+t);break;case 9:case 0:for(h= +0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,V(g,P(O(Math.round(v))),P(O(Math.round(E))),P(O(Math.round(v))),P(O(Math.round(E))));wE(g,f.o.n);o=FE(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=iC(f.o.o,h);M=P(O(Math.round((M+Y)/2-J/2)));q=P(O(Math.round((t+r)/2+~~(o/2)-1)));U(g,aB);xE(g,h,M,q);U(g,XA);break;default:if(1==f.C[j]||3==f.C[j])q=ea*R,J=ea*D,E=y(N,s,-1,3,1),v=y(N,s,-1,3,1),E[0]=P(O(Math.round(Y+q))),v[0]=P(O(Math.round(r-J))),E[1]=P(O(Math.round(M))),v[1]=P(O(Math.round(t))),E[2]=P(O(Math.round(Y- +q))),v[2]=P(O(Math.round(r+J))),o=g,h=E,r=v,nE(o,!0),oE(o,EE(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*R;J=ea*D;for(h=0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,o=h/10,V(g,P(O(Math.round(v+q*o))),P(O(Math.round(E-J*o))),P(O(Math.round(v-q*o))),P(O(Math.round(E+J*o))))}else V(g,P(O(Math.round(M))),P(O(Math.round(t))),P(O(Math.round(Y))),P(O(Math.round(r))))}}D=y(eE,m,-1,f.u+1,1);R=y(N,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]= +D[o]/R[o]+n/R[o];wE(g,f.o.n);o=FE(f.o.o);J=y(yt,m,1,f.u+1,0);Y=y(N,s,-1,f.u+1,1);r=y(N,s,-1,f.u+1,1);n=y(GE,m,55,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(CE(2*f.o.C))));for(j=1;j<=f.u;++j)h=HE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=iC(f.o.o,h),n[j]=IE(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,ub=l,f.o.Lb&& +0<f.y[j]&&(ub+=Vb,1<f.y[j]&&(ub+=f.y[j])),v=l,0!=f.B[j]&&(1<Uj(f.B[j])&&(v+=Uj(f.B[j])),0<f.B[j]?v+=xa:v+=Ca),M||!E?h=h+ub+v+l:h=v+ub+l+h,E||(q=h),J[j]=h,q=iC(f.o.o,q),v=iC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=IE(f,t,j,q,v,o,M),M=v.d+t+1,q=v.e+o+t,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(ED(),LD)[f.e[j]]),FB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(ED(),LD)[f.e[j]]):U(g,(QA(),XA)):U(g,(ED(),ID)[f.c[j]]),xE(g,h,M,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],M=P(O(CE(f.K[j]-q/2))),q=P(O(CE(f.N[j]+~~(o/2)-1))), +U(g,(QA(),aB)),xE(g,ba+f.r[h][1],M+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(QA(),YA):(QA(),dB)),0<f.E&&106!=f.o.d&&(v=n[f.E],mE(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(ea+1)*R,J=(ea+1)*D,E=y(N,s,-1,5,1),v=y(N,s,-1,5,1),E[0]=P(O(CE(f.K[h]+q))),E[1]=P(O(CE(f.K[o]+q))),v[0]=P(O(CE(f.N[h]-J))),v[1]=P(O(CE(f.N[o]-J))),E[3]=P(O(CE(f.K[h]-q))),E[2]=P(O(CE(f.K[o]-q))),v[3]=P(O(CE(f.N[h]+J))),v[2]=P(O(CE(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,R=v,ea.o&&(nE(ea,!1),oE(ea,EE(ea,j,R,5,!0)))),106==f.o.d&&JE(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(QA(),YA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],mE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(QA(),VA)),V(e,c-1,0,c-1,b-1)):(U(e,fB(GD)),V(e,c-1,0,c-1,b-1),U(e,GD),V(e,c-2,0,c-2,b-1),U(e,HD),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(QA(),aB)),V(e,d,~~(b/2),d+48,~~(b/2)),V(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),V(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new sB(Wb,0,13),a.X=new hC(a.U),null!=a.cb&&(d=iC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(QA(),XA)),wE(e,a.U),xE(e,a.cb,c,b)));yE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function uE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,s,-1,9,1);n=y(N,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=vt(c+a*Math.sin(j)),n[f]=vt(d+a*Math.cos(j));f=e+1;b.o&&(nE(b,!1),oE(b,EE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=vt(c+(a-3)*Math.sin(j)),n[f]=vt(d+(a-3)*Math.cos(j));V(b,h[0],n[0],h[1],n[1]);V(b,h[2],n[2],h[3],n[3]);V(b,h[4],n[4],h[5],n[5])}} +function KE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,GD);FB(d,0,0,b,c);a.pb?(U(d,(QA(),VA)),c=14*(a.Z+a.T),mE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,fB(GD)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,HD),V(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)lE(a,d,b,1),lE(a,d,b,2);a.d=c;yE(a.Vb,a.Rb,0,0)}} +function rE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);V(a,j,q,f,h);V(a,g,q,f,h);j=~~(n/3);V(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);qE(a,b,c+o-j,f,d-4-j-1,e,h)} +function LE(a,b,c){var d,e,f,g,j,h;ME(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=NE(b);b=new pD(b,j,!0);e=l;for(d=1;5>=d;++d)e=OE(b,j);d=PE(VC($n(e.substr(0,3)),10)).b;g=PE(VC($n(e.substr(3,3)),10)).b;OE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=OE(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new QE(a,f)}dE(a,1,d,1);dE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new QE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",yD(a),!1;null!=a.j&&a.$&&RE(a.$,a.j,!0);null!=a.k&& +a.$&&RE(a.$,a.k,!1);j=SE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new TE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];dE(a,1,j,0)}c&&yD(a);return!0}function Cr(a,b){a.lb=!0;a.K=b}function DE(a,b){100>b&&(!ND[b]&&(ND[b]=new sB(Wb,0,b)),!PD[b]&&st(PD,b,new hC(ND[b])),a.n=ND[b],a.o=PD[b])} +function Gr(a,b){var c,d;if(0==b)return!1;aE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:iE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;UE(a,VE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Uv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Uv(Zb); +d.b=d.b.d;UE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Cr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=WE(d),XE(a,d,!1,!0),null!=a.tb&&rD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Cr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=WE(d),XE(a,d,!1,!0),null!=a.tb&&rD(a.tb,null));break;case 101:a.Mb&&YE(a.Mb);a.Mb=new ZE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new $E(a):a.Eb.hc.d._?aF(a.Eb.hc.d):bF(a.Eb);break;case 114:a.c&& +YE(a.c);a.c=new ZE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,cF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=dF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(eE,m,-1,4,1);fE(a.$,d);a.nb=!0;a.$=new TD(a.$);d=vt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;eF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,fF(a.$,a.$.E),a.$.E=0,bE(a)):0<a.$.F&&(a.nb=!0,gF(a.$,a.$.F),a.$.F=0,bE(a));hF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new YB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new RB(c),XB(j,g),g.d=c,jA(g.e,a);fz(a,j);a.F=j}iF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(YE(a.p),a.p=null);0==a.$.E&&(a.p=new ZE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,bE(a)),18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),jF(a.$,a.$.E,d),bE(a)),hF(a.$))}yD(a);return!0} +function Zq(a){var b,c,d;d=XD(a);c=l;if(a.Gb){var e,f,g;g=mt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)dF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(kF(g[1][0],3)+kF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+lF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+lF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new mF(a,a.gb,a.vb)),c=lF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function nF(a,b,c,d){var e;e=c;var f=d,g,j;(g=oF(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=kE(a,!0)),a.x):(!a.w&&(a.w=kE(a,!1)),a.w),iF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=pF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=AE+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",yD(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",yD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Gr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)fF(a.$,a.$.E),a.$.E=0,bE(a);else{if(106==a.d)return!0;if(108==a.d)qF(a.$,a.$.E,0),bE(a);else if(157==a.d)qF(a.$,a.$.E,1),bE(a);else if(158==a.d)qF(a.$,a.$.E,-1),bE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):bE(a);else if(206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(230==a.d)a.P=3,bE(a);else if(233<=a.d&&262>a.d)sF(a.$,!1),bE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;jF(a.$,a.$.E,co(a.Eb.f.hc.b.hb,$g));a.$.n=!0;bE(a)}else if(105==a.d)tF(a.$),bE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),1>d.length&&(d=Pc),jF(a.$,a.$.E, +d)),bE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(0<a.$.F)if(104==a.d)gF(a.$,a.$.F),a.$.F=0,bE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Cr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;fF(d,c);d.b[c]=0}a.$.F=0;bE(a)}else if(201==a.d)uF(a.$,a.$.F),bE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),bE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,bE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,bE(a);else if(206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=co(a.Eb.f.hc.b.hb,$g);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;bE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new jE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(vF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,X(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,rF(a.$)):300<a.d?(vF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),1>d.length&&(d=Pc),jF(a.$,1,d))):230==a.d?wF(a,null,!0):233<=a.d&&262>a.d?(vF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,sF(a.$,!0)):HC();bE(a)}else e=!1;e&&(hF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,yD(a))}return e} +function xF(a,b,c,d){var e,f;if(a.A||!a.ib||oF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=yF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)fF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],X(b,0),gF(b,e),0<yF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Cr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;X(b,P(O(Math.round(h))));b.j[b.w]=b.u;0<yF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Cr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else 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if(258==a.o.d)X(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)X(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)X(a,0),a.E=a.u,X(a,0),c=2;else if(247==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=3;else if(248==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;X(a,0);e=a.K[a.u];g=a.N[a.u];fF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)vF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)CF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];eF(a);a.E=c+d;X(a,0);o=a.K[a.u];q=a.N[a.u];fF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];CF(a);a.I[a.v]=n;a.J[a.v]=c+d;eF(a);b&&(fF(a,n),gE(a))}c=4}WH(a,c);a.E=a.G;b&& +(a.E=0)} +function VH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function rF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])XH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,XH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Cr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[UH(a,a.E,a.H[a.E][d])],2<d||1!=b){Cr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(eE,m,-1,2,1);VH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)vF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)vF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)vF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)CF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[UH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[UH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(N,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=P(O(CE((a.K[b]+a.K[e])/2))),a.O[c]=P(O(CE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;CF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=P(O(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=P(O(CE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(CF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=P(O(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(CE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(CF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=P(O(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(CE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(fF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&WH(a,j);-1<n&&(a.E=n)} +function XH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)vF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function WH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=yF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function UH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function YH(a,b,c){var d,e,f,g;e=jh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(du(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)du(c[d])&&!St(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Yt(c[d],e)&&(b[d]=g,c[d]=jh,++f);if(f==a.u)break}return g==a.u} +function gE(a){var b,c,d;b=y(eE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{fE(a,b);c=~~(c/2)-P(O(Math.round(b[0])));d=~~(d/2)-P(O(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;hE(a)}} +function fE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function qF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=ZH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Cr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Cr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Cr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Cr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Cr(a.o,"Charge change not possible on the halogen !");break;case 18:Cr(a.o, +"Use X button to change charge on the X atom !")}} +function SE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(N,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&fF(a,c);gE(a);Cr(a.o,"Smaller part(s) removed !");return 1} +function yF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function DF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];hF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),hF(a));4==a.t[d]&&(a.t[d]=1)}} +function TH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function eF(a){var b;$H(a);b=a.t.length;a.L=y(N,s,-1,b,1);a.O=y(N,s,-1,b,1);hE(a);hF(a)} +function vF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,s,-1,c,1),nH(a.c,b,a.c.length),a.c=b,b=y(N,s,-1,c,1),nH(a.B,b,a.B.length),a.B=b,b=y(N,s,-1,c,1),nH(a.y,b,a.y.length),a.y=b,b=y(N,s,-1,c,1),nH(a.e,b,a.e.length),a.e=b,b=y(yt,m,1,c,0),nH(a.d,b,a.d.length),a.d=b,b=y(yt,m,1,c,0),nH(a.p,b,a.p.length),a.p=b,b=y(eE,m,-1,c,1),nH(a.K,b,a.K.length),a.K=b,b=y(eE,m,-1,c,1),nH(a.N,b,a.N.length),a.N=b,b=mt([c,7]),nH(a.H,b,a.H.length),a.H=b,c=y(N,s,-1,c,1),nH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function IE(a,b,c,d,e,f,g){var j;j=P(O(CE(a.K[c]-d/2)));g||(j-=e-d);a=P(O(CE(a.N[c]-~~(f/2))));return new Pz(j-1-b,a-b,e+1+2*b,f+2*b)} +function CF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,s,-1,b,1),nH(a.I,c,a.I.length),a.I=c,c=y(N,s,-1,b,1),nH(a.J,c,a.J.length),a.J=c,c=y(N,s,-1,b,1),nH(a.t,c,a.t.length),a.t=c,c=y(N,s,-1,b,1),nH(a.C,c,a.C.length),a.C=c,c=y(N,s,-1,b,1),nH(a.L,c,a.L.length),a.L=c,c=y(N,s,-1,b,1),nH(a.O,c,a.O.length),a.O=c,b=y(yt,m,1,b,0),nH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function lF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(ED(),aa);j+="JME 2013-10-12 "+new BH+"\n \n";j+=kF(a.u,3)+kF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=IF(0.055999999999999994*(a.K[e]-c),10,4)+IF(0.055999999999999994*(g-a.N[e]),10,4)+IF(0,10,4);h=HE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+kF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=kF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:aI(a,e)&&(g=2),c=kF(a.I[e],3)+kF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=kF(a.J[e],3)+kF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=kF(a.J[e],3)+kF(a.I[e],3)),j+=c+kF(g,3)+kF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+kF(e,4)+kF(a.B[e],4)+aa);return j+"M END\n"} +function KF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,R,ub,Y,M,ea,Bc,ag,zb,Ld,Md,Nd,Ya,Cc;r=y(N,s,-1,a.u+10,1);q=y(N,s,-1,a.u+10,1);n=y(N,s,-1,a.u+1,1);o=y(N,s,-1,7,1);zb=y(N,s,-1,a.u+1,1);v=y(bI,m,-1,a.u+1,2);D=y(bI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;SE(a,!0);ag=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ag=!1;break}if(a.o.t&&ag){cI(a);DF(a);dI(a,D);eI(a,v,D);var Fb,od,df,$b,ue,pd,qd,jb,$I,Sd,w,ya,zm,Am,Ms,kf,Oa,Bm,Cm,Fc,Dm;Fb=y(N,s,-1,a.u+1,1);od=y(N,s,-1,a.u+1,1);jb=y(fI,m,-1,a.u+1,3);var Ns=a.u,Em, +mh,Os,mg,vj,Ce,lf;vj=y(fI,m,-1,Ns+2,3);Ce=y(N,s,-1,100,1);lf=5;mg=0;Ce[0]=3;vj[1]=lh;vj[2]=sh;Os=2;if(!(3>Ns))for(;lf<Ce[mg]*Ce[mg];){mh=0;for(Em=!0;Em&&mh<=mg&&lf>=Ce[mh]*Ce[mh];)0==lf%Ce[mh]?Em=!1:++mh;if(Em){vj[++Os]=au(lf);if(Os>=Ns)break;mg<Ce.length-1&&(++mg,Ce[mg]=lf)}lf+=2}for(w=1;w<=a.u;++w){for(ya=Cm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Cm*=a.i[ya]);Bm=a.c[w];18==Bm&&(Dm=a.p[w],pd=Dm.charCodeAt(0)-65+1,qd=0,1<Dm.length&&(qd=Dm.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Bm=28*pd+qd); +kf=0;-2>a.B[w]?kf=1:-2==a.B[w]?kf=2:-1==a.B[w]?kf=3:1==a.B[w]?kf=4:2==a.B[w]?kf=5:2<a.B[w]&&(kf=6);Fc=1;jb[w]=au(Cm);Fc*=126;jb[w]=Wt(jb[w],au(a.y[w]*Fc));Fc*=7;jb[w]=Wt(jb[w],au(kf*Fc));Fc*=7;jb[w]=Wt(jb[w],au(Bm*Fc));Fc*=783;jb[w]=Wt(jb[w],au(a.A[w]*Fc))}for(ue=0;!YH(a,Fb,jb);){Ms=!1;for(w=1;w<=a.u;++w)Fb[w]!=od[w]&&(od[w]=Fb[w],Ms=!0);if(Ms){for(w=1;w<=a.u;++w){jb[w]=kh;for(ya=1;ya<=a.A[w];++ya)jb[w]=eu(jb[w],vj[Fb[a.H[w][ya]]])}ue=0}else if(0<ue){for(w=1;w<=a.u;++w)jb[w]=kh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Fb[w]==Fb[ya]){jb[w]=lh;break a}}else{for(w=1;w<=a.u;++w){jb[w]=kh;for(ya=1;ya<=a.A[w];++ya)df=a.H[w][ya],jb[w]=eu(jb[w],au(a.c[df]*a.i[UH(a,w,df)]))}ue=1}YH(a,Fb,jb);for(w=1;w<=a.u;++w)jb[w]=au(od[w]*a.u+Fb[w])}for(w=1;w<=a.u;++w)od[w]=Fb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(od[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];od[w]=od[Oa];od[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Fb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Fb[a.I[w]],a.J[w]=Fb[a.J[w]],a.I[w]>a.J[w]&&(Sd=a.I[w],a.I[w]=a.J[w],a.J[w]=Sd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Am=zm= +a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<zm?(zm=a.I[ya],Am=a.J[ya],$b=ya):a.I[ya]==zm&&a.J[ya]<Am&&(Am=a.J[ya],$b=ya);Sd=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Sd;Sd=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Sd;Sd=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Sd;Sd=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Sd;$I=a.f[w];a.f[w]=a.f[$b];a.f[$b]=$I}eF(a);hF(a);dI(a,D);eI(a,v,D)}else{dI(a,D);a.i=y(N,s,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,s,-1,a.u+1,1);Cc=1;a.b[1]=1;for(Y=0;;){M=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Bc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Bc=!1;break}Bc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++M]=g;if(0==M){if(Cc==a.u)break;c=n[Y--]}else if(1==M)zb[o[1]]=c,c=o[1],a.b[c]=++Cc;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=UH(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=UH(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Cc}}zb=y(N,s,-1,a.u+1,1);b=y(N,s,-1,a.u+1,1);R=y(bI,m,-1,a.u+1,2);Ld=y(bI,m,-1,a.u+1,2);f=Cc=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(zb[c]=f);b[++Cc]=c;for(a.b[c]=0;;){M=e=0;ub=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==Y)break a;Ld[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,R[e]=!0)}Md=y(N,s,-1,a.v+1,1);Nd=y(N,s,-1,a.u+1,1);if(a.o.Pb){var bJ=zb,bN=ea,Ps,cJ,nh,De,Qs,Rs,La,wj,Ss;nh=y(N,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)nh[b[La]]=La;Qs=y(bI,m,-1, +a.v+1,2);for(La=1;La<=a.u;++La)Ps=b[La],cJ=bJ[Ps],De=UH(a,Ps,cJ),0!=De&&(gI(a,De,nh,Md,D),Qs[De]=!0);for(La=1;La<=a.v;++La)Qs[La]||gI(a,La,nh,Md,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){Rs=Ss=0;for(wj=1;wj<=a.A[La];++wj){De=UH(a,La,a.H[La][wj]);if(5==a.i[De])continue a;1==a.t[De]&&0!=hI(a,De,La)&&++Ss;2==a.t[De]&&(Rs=a.H[La][wj])}if(0!=Ss)if(0<Rs){var ja=a,eJ=La,mf=nh,Tc=Nd,lc=void 0,xj=void 0,Gc=void 0,Ee=void 0,Hc=void 0,Fm=void 0,Gm=void 0,Hm=void 0,Td=void 0,Uc=void 0,Vc=void 0, +Ts=void 0,yj=void 0,Ud=void 0,zj=void 0,Fe=void 0,Aj=void 0,Us=void 0,Bj=void 0,Ge=void 0,fJ=void 0,nf=void 0,gJ=void 0,Vs=void 0,Cj=void 0,of=void 0,Vc=1,xj=eJ,lc=y(N,s,-1,ja.u+1,1);for(lc[1]=eJ;;){Ts=!1;for(Uc=1;Uc<=ja.A[xj];++Uc)if(Gc=ja.H[xj][Uc],!(Gc==lc[1]||Gc==lc[Vc-1]))if(Ee=UH(ja,xj,Gc),2==ja.t[Ee]&&5!=ja.i[Ee]){xj=lc[++Vc]=Gc;Ts=!0;break}if(!Ts)break}if(!(0==Vc%2||2>ja.A[lc[Vc]]||3<ja.A[lc[Vc]])){of=lc[1];Hc=lc[~~((Vc+1)/2)];Td=lc[Vc];nf=Ge=Fe=Ud=0;Vs=Us=!1;for(Uc=1;Uc<=ja.A[of];++Uc)Gc= +ja.H[of][Uc],Ee=UH(ja,of,Gc),1!=ja.t[Ee]||5==ja.i[Ee]||(0==Ud?Ud=Gc:Fe=Gc);0<mf[Fe]&&mf[Ud]>mf[Fe]&&(Fm=Ud,Ud=Fe,Fe=Fm);yj=Ud;0==Ud&&(yj=Fe,Us=!0);for(Uc=1;Uc<=ja.A[Td];++Uc)Gc=ja.H[Td][Uc],Ee=UH(ja,Td,Gc),1!=ja.t[Ee]||5==ja.i[Ee]||(0==Ge?Ge=Gc:nf=Gc);0<mf[nf]&&mf[Ge]>mf[nf]&&(Fm=Ge,Ge=nf,nf=Fm);Bj=Ge;0==Ge&&(Bj=nf,Vs=!0);zj=hI(ja,UH(ja,of,Ud),of);Aj=hI(ja,UH(ja,of,Fe),of);fJ=hI(ja,UH(ja,Td,Ge),Td);gJ=hI(ja,UH(ja,Td,nf),Td);1<(0>zj+Aj?-(zj+Aj):zj+Aj)||0!=fJ||0!=gJ?Cr(ja.o,"Bad stereoinfo on allene !"): +(Gm=ja.K[lc[Vc-1]]-ja.K[Td],Hm=ja.N[lc[Vc-1]]-ja.N[Td],Cj=Math.sqrt(Gm*Gm+Hm*Hm),0.001>Cj&&(Cj=0.001),0<(ja.N[Bj]-ja.N[lc[Vc-1]])*(Gm/Cj)-(ja.K[Bj]-ja.K[lc[Vc-1]])*(Hm/Cj)?Tc[Hc]=1:Tc[Hc]=-1,Us&&(Tc[Hc]*=-1),Vs&&(Tc[Hc]*=-1),yj==Ud&&0>zj&&(Tc[Hc]*=-1),yj==Fe&&0>Aj&&(Tc[Hc]*=-1),mf[yj]>mf[Bj]&&(Tc[Hc]*=-1))}}else b:{var wb=a,ab=La,Ws=bJ,hJ=nh,iJ=r,jJ=q,cN=bN,Im=Nd,Jm=void 0,Wc=void 0,Xs=void 0,oh=void 0,Ba=void 0,ph=void 0,sd=void 0,Dj=void 0,Vd=void 0,Ob=void 0,ia=void 0,ga=void 0,He=void 0,Km=void 0, +Xc=void 0,K=void 0,Lm=void 0,ga=y(N,s,-1,4,1),Km=y(N,s,-1,4,1),Ej=void 0,Yc=void 0,Mm=void 0,Nm=void 0,Ys=void 0,Fj=void 0,Fj=-1;0<Ws[ab]&&(ga[++Fj]=Ws[ab]);for(Yc=1;Yc<=cN;++Yc)iJ[Yc]==ab&&(ga[++Fj]=jJ[Yc]),jJ[Yc]==ab&&(ga[++Fj]=iJ[Yc]);for(Yc=Fj+1;Yc<wb.A[ab];++Yc){Ys=wb.u+1;Mm=1;c:for(;Mm<=wb.A[ab];++Mm){Ej=wb.H[ab][Mm];for(Nm=0;Nm<Yc;++Nm)if(Ej==ga[Nm])continue c;hJ[Ej]<Ys&&(Ys=hJ[Ej],ga[Yc]=Ej)}}0==Ws[ab]&&0<wb.y[ab]?(ga[3]=ga[2],ga[2]=ga[1],ga[1]=ga[0],ga[0]=-1):0<wb.y[ab]&&(ga[3]=ga[2],ga[2]= +ga[1],ga[1]=-1);for(Ba=Dj=ph=oh=Lm=sd=Ob=0;4>Ba;++Ba)0>=ga[Ba]||(Jm=UH(wb,ab,ga[Ba]),Km[Ba]=hI(wb,Jm,ab),0<Km[Ba]?(++Ob,Lm=ga[Ba],ph=ga[Ba]):0>Km[Ba]?(++sd,oh=ga[Ba],ph=ga[Ba]):Dj=ga[Ba]);Vd=Ob+sd;K=y(N,s,-1,4,1);Xc=0;if(3==wb.A[ab]){if(1==Ob&&1==sd||3==Vd&&0<Ob&&0<sd){Cr(wb.o,"Error in C3H stereospecification !");break b}He=ga[0];1==Vd?He=ph:2==Vd&&(He=Dj);ia=SH(wb,ab,He,ga);K[0]=ph;K[1]=-1;K[2]=ia[2];K[3]=ia[1];0<Ob?Xc=1:Xc=-1}else if(4==wb.A[ab])if(1==Vd)ia=SH(wb,ab,ph,ga),K[0]=ia[0],K[1]=ia[3], +K[2]=ia[2],K[3]=ia[1],0<Ob?Xc=1:Xc=-1;else{He=ga[0];1<Dj&&(He=Dj);1==Ob?He=Lm:1==sd&&(He=oh);ia=SH(wb,ab,He,ga);Wc=y(N,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Jm=UH(wb,ab,ia[Ba]),Wc[Ba]=hI(wb,Jm,ab);if(4==Vd){if(0==Ob||0==sd){Cr(wb.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==sd)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],Xc=Wc[0];else{for(Ba=0;4>Ba;++Ba)-1==Wc[Ba]&&(Wc[Ba]=0);Vd=2}}else if(3==Vd)if(3==Ob||3==sd)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],0<Ob?Xc=-1:Xc=1;else{1==Ob?Ob=Xs=1:sd= +Xs=-1;for(Ba=0;4>Ba;++Ba)Wc[Ba]==Xs&&(Wc[Ba]=0);Vd=2}if(2==Vd)if(1==Ob&&1==sd)ia[1]==oh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==oh&&(ia[2]=ia[3]),K[0]=Lm,K[1]=oh,K[2]=ia[2],K[3]=ia[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){Cr(wb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(K[0]=ia[0],K[1]=ia[2],K[2]=ia[1],K[3]=ia[3]):(K[0]=ia[1],K[1]=ia[3],K[2]=ia[2],K[3]=ia[0]);1<Ob?Xc=1:Xc=-1}}var rb=void 0;ga[0]==K[1]?(rb=K[0],K[0]=K[1],K[1]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[0]==K[2]?(rb=K[2],K[2]=K[0], +K[0]=rb,rb=K[1],K[1]=K[3],K[3]=rb):ga[0]==K[3]&&(rb=K[3],K[3]=K[0],K[0]=rb,rb=K[1],K[1]=K[2],K[2]=rb);ga[1]==K[2]?(rb=K[1],K[1]=K[2],K[2]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[1]==K[3]&&(rb=K[1],K[1]=K[3],K[3]=rb,rb=K[2],K[2]=K[3],K[3]=rb);K[2]==ga[2]?Im[ab]=1:K[2]==ga[3]?Im[ab]=-1:Cr(wb.o,"Error in stereoprocessing ! - t30");Im[ab]*=Xc}}}Ya=new mH;j=y(N,s,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t];R[c]&&(Ya.b.b+=ua);0<zb[t]&&iI(a,c,zb[c],Ya,Md);var qh=v[c],Hb=void 0,Gj=void 0, +rh=void 0,W=void 0,W=Pc,Hb=!1;0!=a.B[c]&&(Hb=!0);0!=Nd[c]&&(Hb=!0);rh=-1;for(Gj=1;Gj<=a.z;++Gj)if(a.r[Gj][0]==c){rh=a.r[Gj][1];break}-1<rh&&(Hb=!0);a.o.Ob&&0<a.e[c]&&(Hb=!0,rh=1);switch(a.c[c]){case 2:W=Bb;break;case 3:qh?W="c":W=Eb;break;case 4:qh?(W=Ef,0<a.y[c]&&(Hb=!0)):W=fc;break;case 5:qh?W="o":W=nc;break;case 7:qh?(W="p",0<a.y[c]&&(Hb=!0)):W=pc;break;case 8:qh?W=qg:W=Ac;break;case 13:qh?W=tg:W=Ec;Hb=!0;break;case 6:W=Ic;Hb=!0;break;case 9:W=Rb;break;case 10:W=Kb;break;case 11:W=Db;break;case 12:W= +Xb;break;case 1:W=Vb;Hb=!0;break;case 19:W=qc;Hb=!0;break;case 20:W=rc;Hb=!0;break;case 21:W=sc;Hb=!0;break;case 22:W=tc;Hb=!0;break;case 18:Hb=!0,W=a.p[c],(H(W,wa)||H(W,bd)||H(W,vb))&&(Hb=!1)}Hb&&(W=Qc+W,1==Nd[c]?W+=tb:-1==Nd[c]&&(W+="@@"),1==a.y[c]?W+=Vb:1<a.y[c]&&(W+=Vb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<Uj(a.B[c])&&(W+=Uj(a.B[c]))),-1<rh&&(W+=lb+rh),W+=Zc);rn(Ya.b,W);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&iI(a,r[E],q[E],Ya,Md),9<E&&(Ya.b.b+="%"),qn(Ya,l+ +(new T(E)).b);Ld[c]&&(Ya.b.b+=va)}return Ya.b.b}function JF(a){a=new TD(a);eF(a);return a} +function fF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)iE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function gF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&fF(a,c);0==a.A[d]&&fF(a,d)} +function cI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=UH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&fF(a,c)}}}function $H(a){var b;b=a.c.length;a.H=mt([b,7]);a.A=y(N,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function eI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,s,-1,a.v+1,1);r=y(bI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[UH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(vb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(bI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(bI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:aI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(bI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function hE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=P(O(CE((a.K[b]+a.K[c])/2))),a.O[d]=P(O(CE((a.N[b]+a.N[c])/2)))}function dI(a,b){var c;for(c=1;c<=a.v;++c)JE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function HE(a,b){var c;c=(ED(),KD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function aI(a,b){return 2==a.t[b]?!0:!1}function JE(a,b,c){var d,e,f,g;g=1;a.b=y(N,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function tF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=mt([b+5,2]),nH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function cF(a){var b;a.z=0;a.s=0;KF(a);for(b=1;b<=a.u;++b)a.E=b,tF(a);a.E=0} +function dF(a){var b,c;b=y(eE,m,-1,4,1);fE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function $D(a,b){var c,d,e,f,g,j,h,n;c=y(eE,m,-1,4,1);fE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;fE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function GF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function jF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&gH(c,Zc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Vb);g=Tj(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=ao(c,d+1);try{a.o.z=VC(j,10)}catch(h){if(h=Oi(h),A(h,79))a.o.z=0;else throw h;}a.E=b;tF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Eb)?3:H(d,Bb)?2:H(d,fc)?4:H(d,nc)?5:H(d,pc)?7:H(d,Ac)?8:H(d,Rb)?9:H(d,Kb)?10:H(d,Db)?11:H(d,Xb)?12:H(d,Vb)?1:H(d,Ec)?13:H(d,Ic)?6:H(d,qc)?19:H(d,rc)?20:H(d,sc)?21:H(d,tc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=SG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=SG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=SG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=SG(c,g++);for(;45==e;)--d,e=SG(c,g++)}a.B[b]=d}}} +function RE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new qD(b);try{for(;b.k=jD(b,b.b),b.k<b.j;)d=PE(VC(mD(b),10)).b,c=e=PE(VC(mD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Oi(f),A(f,79))on(f);else throw f;}}function iI(a,b,c,d,e){b=UH(a,b,c);5!=a.i[b]&&aI(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),rn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Sc)} +function uF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Cr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Cr(a.o,"Stereomarking allowed only on single and double bonds!")} +function gI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=UH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=UH(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=UH(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=UH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))Cr(a.o,"Not unique E/Z geometry !");else{j=UH(a,b,e);f=UH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=UH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function ZH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=UH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(aI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function hI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function hF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=ZH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function jE(a){RH(this);this.o=a;this.z=this.v=this.u=0} +function 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oD(f);mD(g);mD(g);j=PE(VC(mD(g),10)).b; +for(e=1;e<=j;++e)c=PE(VC(mD(g),10)).b,this.B[c]=PE(VC(mD(g),10)).b}if(0==f.indexOf("M APO")){g=new oD(f);mD(g);mD(g);j=PE(VC(mD(g),10)).b;for(e=1;e<=j;++e)c=PE(VC(mD(g),10)).b,f=PE(VC(mD(g),10)).b,this.E=c,X(this,0),jF(this,this.u,qc+f),this.E=0}}cI(this);eF(this)}} +function NF(a,b){var c,d,e,f,g;jE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));gH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new oD(b);d=PE(VC(mD(f),10)).b;e=PE(VC(mD(f),10)).b;for(c=1;c<=d;++c)g=mD(f),vF(this),jF(this,this.u,g),this.K[c]=(new dH(aH(mD(f)))).b,this.N[c]=-(new dH(aH(mD(f)))).b;for(c=1;c<=e;++c)if(CF(this),this.I[c]=PE(VC(mD(f),10)).b,this.J[c]=PE(VC(mD(f),10)).b,this.t[c]=PE(VC(mD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function nR(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])QR(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,QR(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){tC(a.k,Cf);a.k.N=9;return}for(d=1;d<=a.y[a.C];++d)if(b=a.r[NR(a, -a.C,a.F[a.C][d])],2<d||1!=b){tC(a.k,Gf);a.k.N=9;return}b=v(oQ,k,-1,2,1);OR(a,a.C,h,b);e=a.I[a.C]-b[0];g=a.L[a.C]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)rR(a),o=f*d+1.5707963267948966,a.I[a.s]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.D){b=a.G[a.D];c=a.H[a.D];d=0;2==a.y[b]?a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]:2==a.y[c]&&(a.F[c][1]!=b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]); -e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;r=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(r=-r,m=0);n=a.I[b]+o*e-r*g;r=a.L[b]+r*e+o*g;for(d=1;d<=i;++d)rR(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=r+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)rR(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)wR(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&&(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f= -1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[NR(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f],1<a.r[NR(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2; -a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(I,q,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=K(J(kP((a.I[b]+a.I[e])/2))),a.M[c]=K(J(kP((a.L[b]+a.L[e])/2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]= -0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;wR(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2)));a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]? -(wR(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(wR(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=K(J(kP((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=K(J(kP((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0<h[f]&&(cR(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b]; -for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&PR(a,i);-1<l&&(a.C=l)}function QR(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)rR(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)} -function PR(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=tR(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)}function NR(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function RR(a,b,c){var d,e,f,g;e=It;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(AE(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)AE(c[d])&&!oE(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)uE(c[d],e)&&(b[d]=g,c[d]=It,++f);if(f==a.s)break}return g==a.s} -function qQ(a){var b,c,d;b=v(oQ,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{pQ(a,b);c=~~(c/2)-K(J(Math.round(b[0])));d=~~(d/2)-K(J(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;rQ(a)}} -function pQ(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function mR(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=SR(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&tC(a.k,We);0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?tC(a.k,Xe):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?tC(a.k,Te):3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break; -case 5:case 8:case 13:2<d?tC(a.k,Ue):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:tC(a.k,Ve);break;case 18:tC(a.k,$i)}} -function UQ(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,q,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,q,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&cR(a,c);qQ(a);tC(a.k,Ki);return 1} -function tR(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function xR(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];eR(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),eR(a));4==a.r[d]&&(a.r[d]=1)}} -function MR(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function IO(a){var b;TR(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);rQ(a);eR(a)} -function rR(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),uP(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),uP(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),uP(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),uP(a.d,b,a.d.length),a.d=b,b=v(ZD,k,1,c,0),uP(a.c,b,a.c.length),a.c=b,b=v(ZD,k,1,c,0),uP(a.n,b,a.n.length),a.n=b,b=v(oQ,k,-1,c,1),uP(a.I,b,a.I.length),a.I=b,b=v(oQ,k,-1,c,1),uP(a.L,b,a.L.length),a.L=b,b=OD([c,7]),uP(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),uP(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function NQ(a,b,c,d,e,f){var g;g=K(J(kP(a.I[b]-c/2)));f||(g-=d-c);a=K(J(kP(a.L[b]-~~(e/2))));return new EK(g-1-2,a-2,d+1+4,e+4)} -function wR(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),uP(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),uP(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),uP(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),uP(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),uP(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),uP(a.M,c,a.M.length),a.M=c,b=v(ZD,k,1,b,0),uP(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function hR(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+uc);i+=(YP(),aa);i+=zg+new IP+da;i+=gR(a.s,3)+gR(a.t,3);i+=oa;g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=zR(0.055999999999999994*(a.I[e]-c),10,4)+zR(0.055999999999999994*(g-a.L[e]),10,4)+zR(0,10,4);h=MQ(a,e);1==h.length?h+=ha:2==h.length?h+=ea:3<h.length&&(h=gi);i+=ea+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&& -(d=4-a.z[e]);h=ra+gR(d,3)+na;f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=gR(f,3):h+=ja;i+=h+ka}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:UR(a,e)&&(g=2),c=gR(a.G[e],3)+gR(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=gR(a.H[e],3)+gR(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=gR(a.H[e],3)+gR(a.G[e],3)),i+=c+gR(g,3)+gR(d,3)+ma;for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+=Pg+gR(e,4)+gR(a.z[e],4)+aa);return i+=Rg} -function AR(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,G,B,M,N,V,ba,L,ic,Bc,Wf,vb,Md,Nd,Od,gb,Cc;o=v(I,q,-1,a.s+10,1);n=v(I,q,-1,a.s+10,1);l=v(I,q,-1,a.s+1,1);m=v(I,q,-1,7,1);vb=v(I,q,-1,a.s+1,1);w=v(VR,k,-1,a.s+1,2);G=v(VR,k,-1,a.t+1,2);ic=0;if(0==a.s)return j;UQ(a,!0);Wf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Wf=!1;break}if(a.k.r&&Wf){WR(a);xR(a);XR(a,G);YR(a,w,G);var Db,qd,Ye,Xb,se,rd,sd,cb,pH,Qd,t,wa,ym,zm,gs,ef,Na,Am,Bm,Fc,Cm;Db=v(I,q,-1,a.s+1,1);qd=v(I,q,-1,a.s+1,1);cb=v(ZR,k,-1,a.s+1,3);var hs=a.s,Dm, -oh,is,ig,wj,ye,ff;wj=v(ZR,k,-1,hs+2,3);ye=v(I,q,-1,100,1);ff=5;ig=0;ye[0]=3;wj[1]=Kt;wj[2]=Lt;is=2;if(!(3>hs))for(;ff<ye[ig]*ye[ig];){oh=0;for(Dm=!0;Dm&&oh<=ig&&ff>=ye[oh]*ye[oh];)0==ff%ye[oh]?Dm=!1:++oh;if(Dm){wj[++is]=xE(ff);if(is>=hs)break;ig<ye.length-1&&(++ig,ye[ig]=ff)}ff+=2}for(t=1;t<=a.s;++t){for(wa=Bm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(Bm*=a.f[wa]);Am=a.b[t];18==Am&&(Cm=a.n[t],rd=Cm.charCodeAt(0)-65+1,sd=0,1<Cm.length&&(sd=Cm.charCodeAt(1)-97),0>rd&&(rd=0),0>sd&&(sd=0),Am=28*rd+sd); -ef=0;-2>a.z[t]?ef=1:-2==a.z[t]?ef=2:-1==a.z[t]?ef=3:1==a.z[t]?ef=4:2==a.z[t]?ef=5:2<a.z[t]&&(ef=6);Fc=1;cb[t]=xE(Bm);Fc*=126;cb[t]=sE(cb[t],xE(a.w[t]*Fc));Fc*=7;cb[t]=sE(cb[t],xE(ef*Fc));Fc*=7;cb[t]=sE(cb[t],xE(Am*Fc));Fc*=783;cb[t]=sE(cb[t],xE(a.y[t]*Fc))}for(se=0;!RR(a,Db,cb);){gs=!1;for(t=1;t<=a.s;++t)Db[t]!=qd[t]&&(qd[t]=Db[t],gs=!0);if(gs){for(t=1;t<=a.s;++t){cb[t]=Jt;for(wa=1;wa<=a.y[t];++wa)cb[t]=BE(cb[t],wj[Db[a.F[t][wa]]])}se=0}else if(0<se){for(t=1;t<=a.s;++t)cb[t]=Jt;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Db[t]==Db[wa]){cb[t]=Kt;break a}}else{for(t=1;t<=a.s;++t){cb[t]=Jt;for(wa=1;wa<=a.y[t];++wa)Ye=a.F[t][wa],cb[t]=BE(cb[t],xE(a.b[Ye]*a.f[NR(a,t,Ye)]))}se=1}RR(a,Db,cb);for(t=1;t<=a.s;++t)cb[t]=xE(qd[t]*a.s+Db[t])}for(t=1;t<=a.s;++t)qd[t]=Db[t];for(Na=1;Na<=a.s;++Na)for(t=1;t<=a.s;++t)if(qd[t]==Na){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Na];a.z[t]=a.z[Na];a.I[t]=a.I[Na];a.L[t]=a.L[Na];a.y[t]=a.y[Na];a.b[Na]=a.b[0];a.z[Na]=a.z[0]; -a.I[Na]=a.I[0];a.L[Na]=a.L[0];a.y[Na]=a.y[0];qd[t]=qd[Na];qd[Na]=Na;a.n[0]=a.n[t];a.n[t]=a.n[Na];a.n[Na]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Na];a.c[Na]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Na];a.w[Na]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Db[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Db[a.G[t]],a.H[t]=Db[a.H[t]],a.G[t]>a.H[t]&&(Qd=a.G[t],a.G[t]=a.H[t],a.H[t]=Qd,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){zm=ym= -a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<ym?(ym=a.G[wa],zm=a.H[wa],Xb=wa):a.G[wa]==ym&&a.H[wa]<zm&&(zm=a.H[wa],Xb=wa);Qd=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Qd;Qd=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Qd;Qd=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Qd;Qd=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Qd;pH=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=pH}IO(a);eR(a);XR(a,G);YR(a,w,G)}else{XR(a,G);a.f=v(I,q,-1,a.t+1,1);for(r=1;r<=a.t;++r)a.f[r]=a.r[r]}c=1;a.a=v(I,q,-1,a.s+1,1);Cc=1;a.a[1]=1;for(ba=0;;){L=0;for(r=1;r<=a.y[c];++r)if(g=a.F[c][r],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=vb[c]){Bc=!0;for(M=1;M<=ic;++M)if(o[M]==c&&n[M]==g||o[M]==g&&n[M]==c){Bc=!1;break}Bc&&(++ic,o[ic]=c,n[ic]=g)}}else m[++L]=g;if(0==L){if(Cc==a.s)break;c=l[ba--]}else if(1==L)vb[m[1]]=c,c=m[1],a.a[c]=++Cc;else{l[++ba]=c;e=0;for(r=1;r<=L;++r)if(h=NR(a,m[r],c),!G[h]){e=m[r];break}if(0==e)for(r=1;r<=L;++r)if(h=NR(a,m[r],c),2==a.f[h]||3==a.f[h]){e=m[r];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++Cc}}vb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);N=v(VR,k,-1,a.s+1,2);Md=v(VR,k,-1,a.s+1,2);f=Cc=ba=0; -for(r=1;r<=a.s;++r)if(1==a.a[r]){c=r;break}a:for(;;){0<f&&(vb[c]=f);b[++Cc]=c;for(a.a[c]=0;;){L=e=0;V=a.s+1;r=1;b:for(;r<=a.y[c];++r){g=a.F[c][r];for(B=1;B<=ic;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.a[g]&&(++L,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ba)break a;Md[c]=!0;c=l[ba--]}else break}f=c;c=e;1<L&&(l[++ba]=f,N[e]=!0)}Nd=v(I,q,-1,a.t+1,1);Od=v(I,q,-1,a.s+1,1);if(a.k.Ib){var rH=vb,SW=ic,js,sH,ph,ze,ks,ls,La,xj,ms;ph=v(I,q,-1,a.s+1,1);for(La=1;La<=a.s;++La)ph[b[La]]=La;ks=v(VR, -k,-1,a.t+1,2);for(La=1;La<=a.s;++La)js=b[La],sH=rH[js],ze=NR(a,js,sH),0!=ze&&($R(a,ze,ph,Nd,G),ks[ze]=!0);for(La=1;La<=a.t;++La)ks[La]||$R(a,La,ph,Nd,G);La=1;a:for(;La<=a.s;++La)if(!(2>a.y[La]||4<a.y[La])){ls=ms=0;for(xj=1;xj<=a.y[La];++xj){ze=NR(a,La,a.F[La][xj]);if(5==a.f[ze])continue a;1==a.r[ze]&&0!=aS(a,ze,La)&&++ms;2==a.r[ze]&&(ls=a.F[La][xj])}if(0!=ms)if(0<ls){var fa=a,uH=La,gf=ph,Wc=Od,kc=void 0,yj=void 0,Gc=void 0,Ae=void 0,Hc=void 0,Em=void 0,Fm=void 0,Gm=void 0,Rd=void 0,Xc=void 0,Yc=void 0, -ns=void 0,zj=void 0,Sd=void 0,Aj=void 0,Be=void 0,Bj=void 0,os=void 0,Cj=void 0,Ce=void 0,vH=void 0,hf=void 0,wH=void 0,ps=void 0,Dj=void 0,jf=void 0,Yc=1,yj=uH,kc=v(I,q,-1,fa.s+1,1);for(kc[1]=uH;;){ns=!1;for(Xc=1;Xc<=fa.y[yj];++Xc)if(Gc=fa.F[yj][Xc],!(Gc==kc[1]||Gc==kc[Yc-1]))if(Ae=NR(fa,yj,Gc),2==fa.r[Ae]&&5!=fa.f[Ae]){yj=kc[++Yc]=Gc;ns=!0;break}if(!ns)break}if(!(0==Yc%2||2>fa.y[kc[Yc]]||3<fa.y[kc[Yc]])){jf=kc[1];Hc=kc[~~((Yc+1)/2)];Rd=kc[Yc];hf=Ce=Be=Sd=0;ps=os=!1;for(Xc=1;Xc<=fa.y[jf];++Xc)Gc= -fa.F[jf][Xc],Ae=NR(fa,jf,Gc),1!=fa.r[Ae]||5==fa.f[Ae]||(0==Sd?Sd=Gc:Be=Gc);0<gf[Be]&&gf[Sd]>gf[Be]&&(Em=Sd,Sd=Be,Be=Em);zj=Sd;0==Sd&&(zj=Be,os=!0);for(Xc=1;Xc<=fa.y[Rd];++Xc)Gc=fa.F[Rd][Xc],Ae=NR(fa,Rd,Gc),1!=fa.r[Ae]||5==fa.f[Ae]||(0==Ce?Ce=Gc:hf=Gc);0<gf[hf]&&gf[Ce]>gf[hf]&&(Em=Ce,Ce=hf,hf=Em);Cj=Ce;0==Ce&&(Cj=hf,ps=!0);Aj=aS(fa,NR(fa,jf,Sd),jf);Bj=aS(fa,NR(fa,jf,Be),jf);vH=aS(fa,NR(fa,Rd,Ce),Rd);wH=aS(fa,NR(fa,Rd,hf),Rd);1<(0>Aj+Bj?-(Aj+Bj):Aj+Bj)||0!=vH||0!=wH?tC(fa.k,qe):(Fm=fa.I[kc[Yc-1]]-fa.I[Rd], -Gm=fa.L[kc[Yc-1]]-fa.L[Rd],Dj=Math.sqrt(Fm*Fm+Gm*Gm),0.001>Dj&&(Dj=0.001),0<(fa.L[Cj]-fa.L[kc[Yc-1]])*(Fm/Dj)-(fa.I[Cj]-fa.I[kc[Yc-1]])*(Gm/Dj)?Wc[Hc]=1:Wc[Hc]=-1,os&&(Wc[Hc]*=-1),ps&&(Wc[Hc]*=-1),zj==Sd&&0>Aj&&(Wc[Hc]*=-1),zj==Be&&0>Bj&&(Wc[Hc]*=-1),gf[zj]>gf[Cj]&&(Wc[Hc]*=-1))}}else b:{var lc=a,mc=La,TW=rH,UW=ph,VW=o,WW=n,XW=SW,Hm=Od,Im=void 0,Zc=void 0,qs=void 0,qh=void 0,ya=void 0,rh=void 0,ud=void 0,Ej=void 0,Td=void 0,Pb=void 0,ca=void 0,Fb=void 0,De=void 0,Jm=void 0,$c=void 0,la=void 0,Km= -void 0,Fb=v(I,q,-1,4,1),Jm=v(I,q,-1,4,1),sh=lc,Ud=mc,xH=UW,rs=TW,yH=VW,zH=WW,YW=XW,Gb=Fb,Fj=void 0,ad=void 0,Lm=void 0,Mm=void 0,ss=void 0,Gj=void 0,Gj=-1;0<rs[Ud]&&(Gb[++Gj]=rs[Ud]);for(ad=1;ad<=YW;++ad)yH[ad]==Ud&&(Gb[++Gj]=zH[ad]),zH[ad]==Ud&&(Gb[++Gj]=yH[ad]);for(ad=Gj+1;ad<sh.y[Ud];++ad){ss=sh.s+1;Lm=1;c:for(;Lm<=sh.y[Ud];++Lm){Fj=sh.F[Ud][Lm];for(Mm=0;Mm<ad;++Mm)if(Fj==Gb[Mm])continue c;xH[Fj]<ss&&(ss=xH[Fj],Gb[ad]=Fj)}}0==rs[Ud]&&0<sh.w[Ud]?(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=Gb[0],Gb[0]=-1):0< -sh.w[Ud]&&(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=-1);for(ya=Ej=rh=qh=Km=ud=Pb=0;4>ya;++ya)0>=Fb[ya]||(Im=NR(lc,mc,Fb[ya]),Jm[ya]=aS(lc,Im,mc),0<Jm[ya]?(++Pb,Km=Fb[ya],rh=Fb[ya]):0>Jm[ya]?(++ud,qh=Fb[ya],rh=Fb[ya]):Ej=Fb[ya]);Td=Pb+ud;la=v(I,q,-1,4,1);$c=0;if(3==lc.y[mc]){if(1==Pb&&1==ud||3==Td&&0<Pb&&0<ud){tC(lc.k,Mf);break b}De=Fb[0];1==Td?De=rh:2==Td&&(De=Ej);ca=LR(lc,mc,De,Fb);la[0]=rh;la[1]=-1;la[2]=ca[2];la[3]=ca[1];0<Pb?$c=1:$c=-1}else if(4==lc.y[mc])if(1==Td)ca=LR(lc,mc,rh,Fb),la[0]=ca[0],la[1]=ca[3], -la[2]=ca[2],la[3]=ca[1],0<Pb?$c=1:$c=-1;else{De=Fb[0];1<Ej&&(De=Ej);1==Pb?De=Km:1==ud&&(De=qh);ca=LR(lc,mc,De,Fb);Zc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)Im=NR(lc,mc,ca[ya]),Zc[ya]=aS(lc,Im,mc);if(4==Td){if(0==Pb||0==ud){tC(lc.k,Nf);break b}if(1==Pb||1==ud)la[0]=ca[0],la[1]=ca[3],la[2]=ca[2],la[3]=ca[1],$c=Zc[0];else{for(ya=0;4>ya;++ya)-1==Zc[ya]&&(Zc[ya]=0);Td=2}}else if(3==Td)if(3==Pb||3==ud)la[0]=ca[0],la[1]=ca[3],la[2]=ca[2],la[3]=ca[1],0<Pb?$c=-1:$c=1;else{1==Pb?Pb=qs=1:ud=qs=-1;for(ya=0;4>ya;++ya)Zc[ya]== -qs&&(Zc[ya]=0);Td=2}if(2==Td)if(1==Pb&&1==ud)ca[1]==qh?(ca[1]=ca[2],ca[2]=ca[3]):ca[2]==qh&&(ca[2]=ca[3]),la[0]=Km,la[1]=qh,la[2]=ca[2],la[3]=ca[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){tC(lc.k,Of);break b}0!=Zc[0]?(la[0]=ca[0],la[1]=ca[2],la[2]=ca[1],la[3]=ca[3]):(la[0]=ca[1],la[1]=ca[3],la[2]=ca[2],la[3]=ca[0]);1<Pb?$c=1:$c=-1}}var U=la,Hj=Fb,ib=void 0;Hj[0]==U[1]?(ib=U[0],U[0]=U[1],U[1]=ib,ib=U[2],U[2]=U[3],U[3]=ib):Hj[0]==U[2]?(ib=U[2],U[2]=U[0],U[0]=ib,ib=U[1],U[1]=U[3],U[3]=ib):Hj[0]==U[3]&& -(ib=U[3],U[3]=U[0],U[0]=ib,ib=U[1],U[1]=U[2],U[2]=ib);Hj[1]==U[2]?(ib=U[1],U[1]=U[2],U[2]=ib,ib=U[2],U[2]=U[3],U[3]=ib):Hj[1]==U[3]&&(ib=U[1],U[1]=U[3],U[3]=ib,ib=U[2],U[2]=U[3],U[3]=ib);la[2]==Fb[2]?Hm[mc]=1:la[2]==Fb[3]?Hm[mc]=-1:tC(lc.k,Pf);Hm[mc]*=$c}}}gb=new tP;i=v(I,q,-1,a.s+1,1);for(r=1;r<=a.s;++r)i[b[r]]=r;for(r=1;r<=a.s;++r){c=b[r];N[c]&&Zy(gb.a,xb);0<vb[r]&&bS(a,c,vb[c],gb,Nd);var th=w[c],Hb=void 0,Ij=void 0,uh=void 0,Q=void 0,Q=jj,Hb=!1;0!=a.z[c]&&(Hb=!0);0!=Od[c]&&(Hb=!0);uh=-1;for(Ij= -1;Ij<=a.x;++Ij)if(a.p[Ij][0]==c){uh=a.p[Ij][1];break}-1<uh&&(Hb=!0);a.k.Hb&&0<a.d[c]&&(Hb=!0,uh=1);switch(a.b[c]){case 2:Q=ne;break;case 3:th?Q=Vl:Q=Ee;break;case 4:th?(Q=Kp,0<a.w[c]&&(Hb=!0)):Q=vh;break;case 5:th?Q=hq:Q=Qh;break;case 7:th?(Q=Oq,0<a.w[c]&&(Hb=!0)):Q=Wh;break;case 8:th?Q=Xr:Q=wi;break;case 13:th?Q=es:Q=Di;Hb=!0;break;case 6:Q=Ii;Hb=!0;break;case 9:Q=Rf;break;case 10:Q=Ze;break;case 11:Q=we;break;case 12:Q=kg;break;case 1:Q=bg;Hb=!0;break;case 19:Q=hi;Hb=!0;break;case 20:Q=ii;Hb=!0; -break;case 21:Q=ji;Hb=!0;break;case 22:Q=ki;Hb=!0;break;case 18:Hb=!0,Q=a.n[c],(F(Q,Ib)||F(Q,el)||F(Q,Yd))&&(Hb=!1)}Hb&&(Q=lj+Q,1==Od[c]?Q+=Wd:-1==Od[c]&&(Q+=Xd),1==a.w[c]?Q+=bg:1<a.w[c]&&(Q+=bg+a.w[c]),0!=a.z[c]&&(0<a.z[c]?Q+=Jb:Q+=Tb,1<Wv(a.z[c])&&(Q+=Wv(a.z[c]))),-1<uh&&(Q+=kd+uh),Q+=Vk);Zy(gb.a,Q);for(B=1;B<=ic;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&bS(a,o[B],n[B],gb,Nd),9<B&&Zy(gb.a,jb),$y(gb,j+(new S(B)).a);Md[c]&&Zy(gb.a,Ab)}return Nz(gb.a)} -function cR(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)zO(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function dR(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&cR(a,c);0==a.y[d]&&cR(a,d)} -function WR(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=NR(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&cR(a,c)}}}function TR(a){var b;b=a.b.length;a.F=OD([b,7]);a.y=v(I,q,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function YR(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,q,-1,a.t+1,1);o=v(VR,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[NR(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:UR(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(VR,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function rQ(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=K(J(kP((a.I[b]+a.I[c])/2))),a.M[d]=K(J(kP((a.L[b]+a.L[c])/2)))}function XR(a,b){var c;for(c=1;c<=a.t;++c)OQ(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function MQ(a,b){var c;c=(YP(),rO)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function UR(a,b){return 2==a.r[b]?!0:!1}function OQ(a,b,c){var d,e,f,g;g=1;a.a=v(I,q,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function pR(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=OD([b+5,2]),uP(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function pO(a){var b;a.x=0;a.q=0;AR(a);for(b=1;b<=a.s;++b)a.C=b,pR(a);a.C=0} -function bR(a){var b,c;b=v(oQ,k,-1,4,1);pQ(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function kQ(a,b){var c,d,e,f,g,i,h,l;c=v(oQ,k,-1,4,1);pQ(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;pQ(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function yR(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function fR(a,b,c){var d,e,f,g,i;if(0==c.indexOf(lj)&&mP(c,Vk))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Kb)&&(f=!0);-1<c.indexOf(nd)&&(f=!0);-1<c.indexOf(Va)&&(f=!0);-1<c.indexOf(Ia)&&(f=!0);d=c.indexOf(kd);e=c.indexOf(bg);g=Vv(c.indexOf(Jb),c.indexOf(Tb));if(-1<d){i=mG(c,d+1);try{a.k.x=GN(i,10)}catch(h){if(h=cv(h),y(h,73))a.k.x=0;else throw h;}a.C=b;pR(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=F(d,Ee)?3:F(d,ne)?2:F(d,vh)?4:F(d,Qh)?5:F(d,Wh)?7:F(d,wi)?8:F(d,Rf)?9:F(d,Ze)?10:F(d,we)?11:F(d,kg)?12:F(d,bg)?1:F(d,Di)?13:F(d,Ii)?6:F(d,hi)?19:F(d,ii)?20:F(d,ji)?21:F(d,ki)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=lP(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=lP(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=lP(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=lP(c,g++);for(;45==e;)--d,e=lP(c,g++)}a.z[b]=d}}} -function uO(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new aO(b);try{for(;b.j=UN(b,b.a),b.j<b.i;)d=gP(GN(XN(b),10)).a,c=e=gP(GN(XN(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=cv(f),y(f,73))Xy(f);else throw f;}}function bS(a,b,c,d,e){b=NR(a,b,c);5!=a.f[b]&&UR(a,b)?Zy(d.a,Ld):3==a.r[b]?Zy(d.a,Va):9==a.r[b]?(e=Vd,a=a.e[b],null!=a&&(e=a),Zy(d.a,e)):1==e[b]?Zy(d.a,yc):-1==e[b]&&Zy(d.a,nj)} -function qR(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,tC(a.k,Ni);else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:tC(a.k,Mi)} -function $R(a,b,c,d,e){var 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V(g,P(O(Math.round(M))),P(O(Math.round(t))),P(O(Math.round(Y))),P(O(Math.round(r))))}}D=y(UE,s,-1,f.u+1,1);S=y(N,m,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++S[h],++S[o],D[h]=D[h]/S[h]+r/S[h],D[o]= +D[o]/S[o]+n/S[o];lF(g,f.o.n);o=uF(f.o.o);J=y(fu,s,1,f.u+1,0);Y=y(N,m,-1,f.u+1,1);r=y(N,m,-1,f.u+1,1);n=y(vF,s,56,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(rF(2*f.o.C))));for(j=1;j<=f.u;++j)h=wF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=YC(f.o.o,h),n[j]=xF(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<S[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<S[j]&&(E=!1),1==S[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Zb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<ck(f.B[j])&&(v+=ck(f.B[j])),0<f.B[j]?v+=xa:v+=Ca),M||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=YC(f.o.o,q),v=YC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=xF(f,t,j,q,v,o,M),M=v.d+t+1,q=v.e+o+t,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(tE(),AE)[f.e[j]]),uC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(tE(),AE)[f.e[j]]):U(g,(FB(),MB)):U(g,(tE(),xE)[f.c[j]]),mF(g,h,M,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],M=P(O(rF(f.K[j]-q/2))),q=P(O(rF(f.N[j]+~~(o/2)-1))), +U(g,(FB(),QB)),mF(g,ba+f.r[h][1],M+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(FB(),NB):(FB(),TB)),0<f.E&&106!=f.o.d&&(v=n[f.E],bF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],S=f.N[o]-f.N[h],D=Math.sqrt(J*J+S*S),1>D&&(D=1),S/=D,D=J/D,q=(fa+1)*S,J=(fa+1)*D,E=y(N,m,-1,5,1),v=y(N,m,-1,5,1),E[0]=P(O(rF(f.K[h]+q))),E[1]=P(O(rF(f.K[o]+q))),v[0]=P(O(rF(f.N[h]-J))),v[1]=P(O(rF(f.N[o]-J))),E[3]=P(O(rF(f.K[h]-q))),E[2]=P(O(rF(f.K[o]-q))),v[3]=P(O(rF(f.N[h]+J))),v[2]=P(O(rF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,S=v,fa.o&&(cF(fa,!1),dF(fa,tF(fa,j,S,5,!0)))),106==f.o.d&&yF(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(FB(),NB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],bF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(FB(),KB)),V(e,c-1,0,c-1,b-1)):(U(e,VB(vE)),V(e,c-1,0,c-1,b-1),U(e,vE),V(e,c-2,0,c-2,b-1),U(e,wE),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(FB(),QB)),V(e,d,~~(b/2),d+48,~~(b/2)),V(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),V(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new hC(bc,0,13),a.X=new XC(a.U),null!=a.cb&&(d=YC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(FB(),MB)),lF(e,a.U),mF(e,a.cb,c,b)));nF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function jF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,m,-1,9,1);n=y(N,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=cu(c+a*Math.sin(j)),n[f]=cu(d+a*Math.cos(j));f=e+1;b.o&&(cF(b,!1),dF(b,tF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=cu(c+(a-3)*Math.sin(j)),n[f]=cu(d+(a-3)*Math.cos(j));V(b,h[0],n[0],h[1],n[1]);V(b,h[2],n[2],h[3],n[3]);V(b,h[4],n[4],h[5],n[5])}} +function zF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,vE);uC(d,0,0,b,c);a.pb?(U(d,(FB(),KB)),c=14*(a.Z+a.T),bF(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,VB(vE)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,wE),V(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)aF(a,d,b,1),aF(a,d,b,2);a.d=c;nF(a.Vb,a.Rb,0,0)}} +function gF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);V(a,j,q,f,h);V(a,g,q,f,h);j=~~(n/3);V(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);fF(a,b,c+o-j,f,d-4-j-1,e,h)} +function AF(a,b,c){var d,e,f,g,j,h;BF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=CF(b);b=new eE(b,j,!0);e=l;for(d=1;5>=d;++d)e=DF(b,j);d=EF(KD(no(e.substr(0,3)),10)).b;g=EF(KD(no(e.substr(3,3)),10)).b;DF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=DF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new FF(a,f)}TE(a,1,d,1);TE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new FF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",nE(a),!1;null!=a.j&&a.$&&GF(a.$,a.j,!0);null!=a.k&& +a.$&&GF(a.$,a.k,!1);j=HF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new IF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];TE(a,1,j,0)}c&&nE(a);return!0}function js(a,b){a.lb=!0;a.K=b}function sF(a,b){100>b&&(!CE[b]&&(CE[b]=new hC(bc,0,b)),!EE[b]&&$t(EE,b,new XC(CE[b])),a.n=CE[b],a.o=EE[b])} +function ns(a,b){var c,d;if(0==b)return!1;QE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:YE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;JF(a,KF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Cw("Cannot redo. Index is out of range.");if(!d.b.d)throw new Cw(ec); +d.b=d.b.d;JF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=tv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(js(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=LF(d),MF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=tv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(js(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=LF(d),MF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 101:a.Mb&&NF(a.Mb);a.Mb=new OF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new PF(a):a.Eb.hc.d._?QF(a.Eb.hc.d):RF(a.Eb);break;case 114:a.c&& +NF(a.c);a.c=new OF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,SF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=TF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(UE,s,-1,4,1);VE(a.$,d);a.nb=!0;a.$=new IE(a.$);d=cu(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;UF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,VF(a.$,a.$.E),a.$.E=0,RE(a)):0<a.$.F&&(a.nb=!0,WF(a.$,a.$.F),a.$.F=0,RE(a));XF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new NC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new GC(c),MC(j,g),g.d=c,ZA(g.e,a);Vz(a,j);a.F=j}YF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(NF(a.p),a.p=null);0==a.$.E&&(a.p=new OF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,RE(a)),18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),ZF(a.$,a.$.E,d),RE(a)),XF(a.$))}nE(a);return!0} +function Gr(a){var b,c,d;d=ME(a);c=l;if(a.Gb){var e,f,g;g=Ut([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)TF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+($F(g[1][0],3)+$F(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+aG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+aG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new bG(a,a.gb,a.vb)),c=aG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function cG(a,b,c,d){var e;e=c;var f=d,g,j;(g=dG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=$E(a,!0)),a.x):(!a.w&&(a.w=$E(a,!1)),a.w),YF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=eG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=pF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",nE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",nE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=ns(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)VF(a.$,a.$.E),a.$.E=0,RE(a);else{if(106==a.d)return!0;if(108==a.d)fG(a.$,a.$.E,0),RE(a);else if(157==a.d)fG(a.$,a.$.E,1),RE(a);else if(158==a.d)fG(a.$,a.$.E,-1),RE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):RE(a);else if(206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(230==a.d)a.P=3,RE(a);else if(233<=a.d&&262>a.d)hG(a.$,!1),RE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;ZF(a.$,a.$.E,uo(a.Eb.f.hc.b.hb,gh));a.$.n=!0;RE(a)}else if(105==a.d)iG(a.$),RE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),1>d.length&&(d=Sc),ZF(a.$,a.$.E, +d)),RE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(0<a.$.F)if(104==a.d)WF(a.$,a.$.F),a.$.F=0,RE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])js(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;VF(d,c);d.b[c]=0}a.$.F=0;RE(a)}else if(201==a.d)jG(a.$,a.$.F),RE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),RE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,RE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,RE(a);else if(206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=uo(a.Eb.f.hc.b.hb,gh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;RE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new ZE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(kG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,X(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,gG(a.$)):300<a.d?(kG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),1>d.length&&(d=Sc),ZF(a.$,1,d))):230==a.d?lG(a,null,!0):233<=a.d&&262>a.d?(kG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,hG(a.$,!0)):wD();RE(a)}else e=!1;e&&(XF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,nE(a))}return e} +function mG(a,b,c,d){var e,f;if(a.A||!a.ib||dG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=nG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)VF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],X(b,0),WF(b,e),0<nG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){js(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;X(b,P(O(Math.round(h))));b.j[b.w]=b.u;0<nG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;js(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(eG(b)||dG(b))PE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(UE,s,-1,4,1);VE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;QE(a);a.nb=!0;nE(a);a.Tb=c;a.Ub=d;return!0} +function oG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||dG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((tE(),BE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;pG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(pG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;QE(a);a.nb=!0;nE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function qG(a){if(a.A)return!0;a.jb&&(a.jb=!1,RE(a));a.lb=!1;a.Q=qh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=nG(b,b.u),6>b.A[c]&&(rG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),VF(b,b.u));b.D=!1;RE(a)}else a:{var b=a.$,e,f;c=nG(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):js(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],js(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=P(O(rF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=P(O(rF((b.N[b.G]+b.N[c])/2))))}}XE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,KF(b),b.b.d=c),RE(a),a.s=!1)}else 5==a.P&&(XE(a.$),RE(a));0<a.P&&(a.E=!1,QE(a),a.nb=!0,XF(a.$),sG(a.$),nE(a),a.P=0,a.i=!1);if(BE&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,QE(a),a.nb=!0,nE(a);return!0}function QE(a){a.mb=!1;a.ob=!1;a.nb=!1} +function pG(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,gE(a.sb,L(tG,s,83,[new T(a.f),new T(b)]))} +function uG(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Of)?a.Gb=!1:-1<b.indexOf(mg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Jf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Sf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,TE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)vG(a.gb[d]),WE(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(bg)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(rd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++pF;c&&nE(a)} +function nE(a){var 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+II(r[2],d[2],r[3],d[3]),d=II(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function X(a,b){var c,d,e,f,g,j,h,n;kG(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=JI(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(UE,s,-1,2,1);KI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==nG(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;js(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];rG(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&jG(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=P(O(rF((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=P(O(rF((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function hG(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.E=a.u-2,X(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&fG(a,a.E,1),X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,fG(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)X(a,0),a.E= +a.u,X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=4,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),c=3;else if(238==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)X(a,0),a.E=a.u,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.E=a.u,a.t[a.v]=3,X(a,0),a.q=!1,c=3;else if(242==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)X(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)X(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)X(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)X(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)X(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)X(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)X(a,0),a.E=a.u,X(a,0),c=2;else if(247==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=3;else if(248==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;X(a,0);e=a.K[a.u];g=a.N[a.u];VF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)kG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)rG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];UF(a);a.E=c+d;X(a,0);o=a.K[a.u];q=a.N[a.u];VF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];rG(a);a.I[a.v]=n;a.J[a.v]=c+d;UF(a);b&&(VF(a,n),WE(a))}c=4}LI(a,c);a.E=a.G;b&& +(a.E=0)} +function KI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function gG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])MI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,MI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){js(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[JI(a,a.E,a.H[a.E][d])],2<d||1!=b){js(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(UE,s,-1,2,1);KI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)kG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)kG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)kG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)rG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[JI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[JI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(N,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=P(O(rF((a.K[b]+a.K[e])/2))),a.O[c]=P(O(rF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;rG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=P(O(rF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(rG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(rF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(rG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(rF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(VF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&LI(a,j);-1<n&&(a.E=n)} +function MI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)kG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function LI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=nG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function JI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function NI(a,b,c){var d,e,f,g;e=qh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Lu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Lu(c[d])&&!zu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Fu(c[d],e)&&(b[d]=g,c[d]=qh,++f);if(f==a.u)break}return g==a.u} +function WE(a){var b,c,d;b=y(UE,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{VE(a,b);c=~~(c/2)-P(O(Math.round(b[0])));d=~~(d/2)-P(O(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;XE(a)}} +function VE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function fG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=OI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&js(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?js(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?js(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?js(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:js(a.o,"Charge change not possible on the halogen !");break;case 18:js(a.o, +"Use X button to change charge on the X atom !")}} +function HF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(N,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&VF(a,c);WE(a);js(a.o,"Smaller part(s) removed !");return 1} +function nG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function sG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];XF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),XF(a));4==a.t[d]&&(a.t[d]=1)}} +function II(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function UF(a){var b;PI(a);b=a.t.length;a.L=y(N,m,-1,b,1);a.O=y(N,m,-1,b,1);XE(a);XF(a)} +function kG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,m,-1,c,1),cI(a.c,b,a.c.length),a.c=b,b=y(N,m,-1,c,1),cI(a.B,b,a.B.length),a.B=b,b=y(N,m,-1,c,1),cI(a.y,b,a.y.length),a.y=b,b=y(N,m,-1,c,1),cI(a.e,b,a.e.length),a.e=b,b=y(fu,s,1,c,0),cI(a.d,b,a.d.length),a.d=b,b=y(fu,s,1,c,0),cI(a.p,b,a.p.length),a.p=b,b=y(UE,s,-1,c,1),cI(a.K,b,a.K.length),a.K=b,b=y(UE,s,-1,c,1),cI(a.N,b,a.N.length),a.N=b,b=Ut([c,7]),cI(a.H,b,a.H.length),a.H=b,c=y(N,m,-1,c,1),cI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function xF(a,b,c,d,e,f,g){var j;j=P(O(rF(a.K[c]-d/2)));g||(j-=e-d);a=P(O(rF(a.N[c]-~~(f/2))));return new EA(j-1-b,a-b,e+1+2*b,f+2*b)} +function rG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,m,-1,b,1),cI(a.I,c,a.I.length),a.I=c,c=y(N,m,-1,b,1),cI(a.J,c,a.J.length),a.J=c,c=y(N,m,-1,b,1),cI(a.t,c,a.t.length),a.t=c,c=y(N,m,-1,b,1),cI(a.C,c,a.C.length),a.C=c,c=y(N,m,-1,b,1),cI(a.L,c,a.L.length),a.L=c,c=y(N,m,-1,b,1),cI(a.O,c,a.O.length),a.O=c,b=y(fu,s,1,b,0),cI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function aG(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(tE(),aa);j+="JME 2013-10-12 "+new qI+"\n \n";j+=$F(a.u,3)+$F(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=xG(0.055999999999999994*(a.K[e]-c),10,4)+xG(0.055999999999999994*(g-a.N[e]),10,4)+xG(0,10,4);h=wF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+$F(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=$F(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:QI(a,e)&&(g=2),c=$F(a.I[e],3)+$F(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=$F(a.J[e],3)+$F(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=$F(a.J[e],3)+$F(a.I[e],3)),j+=c+$F(g,3)+$F(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+$F(e,4)+$F(a.B[e],4)+aa);return j+"M END\n"} +function zG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,S,tb,Y,M,fa,Ec,fg,yb,Nd,Od,Pd,Ya,Fc;r=y(N,m,-1,a.u+10,1);q=y(N,m,-1,a.u+10,1);n=y(N,m,-1,a.u+1,1);o=y(N,m,-1,7,1);yb=y(N,m,-1,a.u+1,1);v=y(RI,s,-1,a.u+1,2);D=y(RI,s,-1,a.v+1,2);fa=0;if(0==a.u)return l;HF(a,!0);fg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){fg=!1;break}if(a.o.t&&fg){SI(a);sG(a);TI(a,D);UI(a,v,D);var Ib,td,gf,$b,ye,ud,vd,kb,MJ,Ud,w,ya,Qm,Rm,et,nf,Pa,Sm,Tm,Ic,Um;Ib=y(N,m,-1,a.u+1,1);td=y(N,m,-1,a.u+1,1);kb=y(VI,s,-1,a.u+1,3);var ft=a.u,Vm, +th,gt,rg,Fj,Ge,of;Fj=y(VI,s,-1,ft+2,3);Ge=y(N,m,-1,100,1);of=5;rg=0;Ge[0]=3;Fj[1]=sh;Fj[2]=zh;gt=2;if(!(3>ft))for(;of<Ge[rg]*Ge[rg];){th=0;for(Vm=!0;Vm&&th<=rg&&of>=Ge[th]*Ge[th];)0==of%Ge[th]?Vm=!1:++th;if(Vm){Fj[++gt]=Iu(of);if(gt>=ft)break;rg<Ge.length-1&&(++rg,Ge[rg]=of)}of+=2}for(w=1;w<=a.u;++w){for(ya=Tm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Tm*=a.i[ya]);Sm=a.c[w];18==Sm&&(Um=a.p[w],ud=Um.charCodeAt(0)-65+1,vd=0,1<Um.length&&(vd=Um.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Sm=28*ud+vd); +nf=0;-2>a.B[w]?nf=1:-2==a.B[w]?nf=2:-1==a.B[w]?nf=3:1==a.B[w]?nf=4:2==a.B[w]?nf=5:2<a.B[w]&&(nf=6);Ic=1;kb[w]=Iu(Tm);Ic*=126;kb[w]=Du(kb[w],Iu(a.y[w]*Ic));Ic*=7;kb[w]=Du(kb[w],Iu(nf*Ic));Ic*=7;kb[w]=Du(kb[w],Iu(Sm*Ic));Ic*=783;kb[w]=Du(kb[w],Iu(a.A[w]*Ic))}for(ye=0;!NI(a,Ib,kb);){et=!1;for(w=1;w<=a.u;++w)Ib[w]!=td[w]&&(td[w]=Ib[w],et=!0);if(et){for(w=1;w<=a.u;++w){kb[w]=rh;for(ya=1;ya<=a.A[w];++ya)kb[w]=Mu(kb[w],Fj[Ib[a.H[w][ya]]])}ye=0}else if(0<ye){for(w=1;w<=a.u;++w)kb[w]=rh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){kb[w]=sh;break a}}else{for(w=1;w<=a.u;++w){kb[w]=rh;for(ya=1;ya<=a.A[w];++ya)gf=a.H[w][ya],kb[w]=Mu(kb[w],Iu(a.c[gf]*a.i[JI(a,w,gf)]))}ye=1}NI(a,Ib,kb);for(w=1;w<=a.u;++w)kb[w]=Iu(td[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)td[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(td[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];td[w]=td[Pa];td[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Ud=a.I[w],a.I[w]=a.J[w],a.J[w]=Ud,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Rm=Qm= +a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Qm?(Qm=a.I[ya],Rm=a.J[ya],$b=ya):a.I[ya]==Qm&&a.J[ya]<Rm&&(Rm=a.J[ya],$b=ya);Ud=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Ud;Ud=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Ud;Ud=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Ud;Ud=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Ud;MJ=a.f[w];a.f[w]=a.f[$b];a.f[$b]=MJ}UF(a);XF(a);TI(a,D);UI(a,v,D)}else{TI(a,D);a.i=y(N,m,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,m,-1,a.u+1,1);Fc=1;a.b[1]=1;for(Y=0;;){M=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=yb[c]){Ec=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++fa,r[fa]=c,q[fa]=g)}}else o[++M]=g;if(0==M){if(Fc==a.u)break;c=n[Y--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Fc;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=JI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=JI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Fc}}yb=y(N,m,-1,a.u+1,1);b=y(N,m,-1,a.u+1,1);S=y(RI,s,-1,a.u+1,2);Nd=y(RI,s,-1,a.u+1,2);f=Fc=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(yb[c]=f);b[++Fc]=c;for(a.b[c]=0;;){M=e=0;tb=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Y)break a;Nd[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,S[e]=!0)}Od=y(N,m,-1,a.v+1,1);Pd=y(N,m,-1,a.u+1,1);if(a.o.Pb){var OJ=yb,SN=fa,ht,PJ,uh,He,it,jt,Na,Gj,kt;uh=y(N,m,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)uh[b[Na]]=Na;it=y(RI,s,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)ht=b[Na],PJ=OJ[ht],He=JI(a,ht,PJ),0!=He&&(WI(a,He,uh,Od,D),it[He]=!0);for(Na=1;Na<=a.v;++Na)it[Na]||WI(a,Na,uh,Od,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){jt=kt=0;for(Gj=1;Gj<=a.A[Na];++Gj){He=JI(a,Na,a.H[Na][Gj]);if(5==a.i[He])continue a;1==a.t[He]&&0!=XI(a,He,Na)&&++kt;2==a.t[He]&&(jt=a.H[Na][Gj])}if(0!=kt)if(0<jt){var ka=a,RJ=Na,pf=uh,Xc=Pd,mc=void 0,Hj=void 0,Jc=void 0,Ie=void 0,Kc=void 0,Wm=void 0,Xm=void 0,Ym=void 0,Vd=void 0,Yc=void 0,Zc=void 0, +lt=void 0,Ij=void 0,Wd=void 0,Jj=void 0,Je=void 0,Kj=void 0,mt=void 0,Lj=void 0,Ke=void 0,SJ=void 0,qf=void 0,TJ=void 0,nt=void 0,Mj=void 0,rf=void 0,Zc=1,Hj=RJ,mc=y(N,m,-1,ka.u+1,1);for(mc[1]=RJ;;){lt=!1;for(Yc=1;Yc<=ka.A[Hj];++Yc)if(Jc=ka.H[Hj][Yc],!(Jc==mc[1]||Jc==mc[Zc-1]))if(Ie=JI(ka,Hj,Jc),2==ka.t[Ie]&&5!=ka.i[Ie]){Hj=mc[++Zc]=Jc;lt=!0;break}if(!lt)break}if(!(0==Zc%2||2>ka.A[mc[Zc]]||3<ka.A[mc[Zc]])){rf=mc[1];Kc=mc[~~((Zc+1)/2)];Vd=mc[Zc];qf=Ke=Je=Wd=0;nt=mt=!1;for(Yc=1;Yc<=ka.A[rf];++Yc)Jc= +ka.H[rf][Yc],Ie=JI(ka,rf,Jc),1!=ka.t[Ie]||5==ka.i[Ie]||(0==Wd?Wd=Jc:Je=Jc);0<pf[Je]&&pf[Wd]>pf[Je]&&(Wm=Wd,Wd=Je,Je=Wm);Ij=Wd;0==Wd&&(Ij=Je,mt=!0);for(Yc=1;Yc<=ka.A[Vd];++Yc)Jc=ka.H[Vd][Yc],Ie=JI(ka,Vd,Jc),1!=ka.t[Ie]||5==ka.i[Ie]||(0==Ke?Ke=Jc:qf=Jc);0<pf[qf]&&pf[Ke]>pf[qf]&&(Wm=Ke,Ke=qf,qf=Wm);Lj=Ke;0==Ke&&(Lj=qf,nt=!0);Jj=XI(ka,JI(ka,rf,Wd),rf);Kj=XI(ka,JI(ka,rf,Je),rf);SJ=XI(ka,JI(ka,Vd,Ke),Vd);TJ=XI(ka,JI(ka,Vd,qf),Vd);1<(0>Jj+Kj?-(Jj+Kj):Jj+Kj)||0!=SJ||0!=TJ?js(ka.o,"Bad stereoinfo on allene !"): +(Xm=ka.K[mc[Zc-1]]-ka.K[Vd],Ym=ka.N[mc[Zc-1]]-ka.N[Vd],Mj=Math.sqrt(Xm*Xm+Ym*Ym),0.001>Mj&&(Mj=0.001),0<(ka.N[Lj]-ka.N[mc[Zc-1]])*(Xm/Mj)-(ka.K[Lj]-ka.K[mc[Zc-1]])*(Ym/Mj)?Xc[Kc]=1:Xc[Kc]=-1,mt&&(Xc[Kc]*=-1),nt&&(Xc[Kc]*=-1),Ij==Wd&&0>Jj&&(Xc[Kc]*=-1),Ij==Je&&0>Kj&&(Xc[Kc]*=-1),pf[Ij]>pf[Lj]&&(Xc[Kc]*=-1))}}else b:{var vb=a,ab=Na,ot=OJ,UJ=uh,VJ=r,WJ=q,TN=SN,Zm=Pd,$m=void 0,$c=void 0,pt=void 0,vh=void 0,Ba=void 0,wh=void 0,xd=void 0,Nj=void 0,Xd=void 0,Qb=void 0,ja=void 0,ha=void 0,Le=void 0,an=void 0, +ad=void 0,K=void 0,bn=void 0,ha=y(N,m,-1,4,1),an=y(N,m,-1,4,1),Oj=void 0,bd=void 0,cn=void 0,dn=void 0,qt=void 0,Pj=void 0,Pj=-1;0<ot[ab]&&(ha[++Pj]=ot[ab]);for(bd=1;bd<=TN;++bd)VJ[bd]==ab&&(ha[++Pj]=WJ[bd]),WJ[bd]==ab&&(ha[++Pj]=VJ[bd]);for(bd=Pj+1;bd<vb.A[ab];++bd){qt=vb.u+1;cn=1;c:for(;cn<=vb.A[ab];++cn){Oj=vb.H[ab][cn];for(dn=0;dn<bd;++dn)if(Oj==ha[dn])continue c;UJ[Oj]<qt&&(qt=UJ[Oj],ha[bd]=Oj)}}0==ot[ab]&&0<vb.y[ab]?(ha[3]=ha[2],ha[2]=ha[1],ha[1]=ha[0],ha[0]=-1):0<vb.y[ab]&&(ha[3]=ha[2],ha[2]= +ha[1],ha[1]=-1);for(Ba=Nj=wh=vh=bn=xd=Qb=0;4>Ba;++Ba)0>=ha[Ba]||($m=JI(vb,ab,ha[Ba]),an[Ba]=XI(vb,$m,ab),0<an[Ba]?(++Qb,bn=ha[Ba],wh=ha[Ba]):0>an[Ba]?(++xd,vh=ha[Ba],wh=ha[Ba]):Nj=ha[Ba]);Xd=Qb+xd;K=y(N,m,-1,4,1);ad=0;if(3==vb.A[ab]){if(1==Qb&&1==xd||3==Xd&&0<Qb&&0<xd){js(vb.o,"Error in C3H stereospecification !");break b}Le=ha[0];1==Xd?Le=wh:2==Xd&&(Le=Nj);ja=HI(vb,ab,Le,ha);K[0]=wh;K[1]=-1;K[2]=ja[2];K[3]=ja[1];0<Qb?ad=1:ad=-1}else if(4==vb.A[ab])if(1==Xd)ja=HI(vb,ab,wh,ha),K[0]=ja[0],K[1]=ja[3], +K[2]=ja[2],K[3]=ja[1],0<Qb?ad=1:ad=-1;else{Le=ha[0];1<Nj&&(Le=Nj);1==Qb?Le=bn:1==xd&&(Le=vh);ja=HI(vb,ab,Le,ha);$c=y(N,m,-1,4,1);for(Ba=0;4>Ba;++Ba)$m=JI(vb,ab,ja[Ba]),$c[Ba]=XI(vb,$m,ab);if(4==Xd){if(0==Qb||0==xd){js(vb.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==xd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],ad=$c[0];else{for(Ba=0;4>Ba;++Ba)-1==$c[Ba]&&($c[Ba]=0);Xd=2}}else if(3==Xd)if(3==Qb||3==xd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],0<Qb?ad=-1:ad=1;else{1==Qb?Qb=pt=1:xd= +pt=-1;for(Ba=0;4>Ba;++Ba)$c[Ba]==pt&&($c[Ba]=0);Xd=2}if(2==Xd)if(1==Qb&&1==xd)ja[1]==vh?(ja[1]=ja[2],ja[2]=ja[3]):ja[2]==vh&&(ja[2]=ja[3]),K[0]=bn,K[1]=vh,K[2]=ja[2],K[3]=ja[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){js(vb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(K[0]=ja[0],K[1]=ja[2],K[2]=ja[1],K[3]=ja[3]):(K[0]=ja[1],K[1]=ja[3],K[2]=ja[2],K[3]=ja[0]);1<Qb?ad=1:ad=-1}}var qb=void 0;ha[0]==K[1]?(qb=K[0],K[0]=K[1],K[1]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[0]==K[2]?(qb=K[2],K[2]=K[0], +K[0]=qb,qb=K[1],K[1]=K[3],K[3]=qb):ha[0]==K[3]&&(qb=K[3],K[3]=K[0],K[0]=qb,qb=K[1],K[1]=K[2],K[2]=qb);ha[1]==K[2]?(qb=K[1],K[1]=K[2],K[2]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[1]==K[3]&&(qb=K[1],K[1]=K[3],K[3]=qb,qb=K[2],K[2]=K[3],K[3]=qb);K[2]==ha[2]?Zm[ab]=1:K[2]==ha[3]?Zm[ab]=-1:js(vb.o,"Error in stereoprocessing ! - t30");Zm[ab]*=ad}}}Ya=new bI;j=y(N,m,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t];S[c]&&(Ya.b.b+=ua);0<yb[t]&&YI(a,c,yb[c],Ya,Od);var xh=v[c],Kb=void 0,Qj=void 0, +yh=void 0,W=void 0,W=Sc,Kb=!1;0!=a.B[c]&&(Kb=!0);0!=Pd[c]&&(Kb=!0);yh=-1;for(Qj=1;Qj<=a.z;++Qj)if(a.r[Qj][0]==c){yh=a.r[Qj][1];break}-1<yh&&(Kb=!0);a.o.Ob&&0<a.e[c]&&(Kb=!0,yh=1);switch(a.c[c]){case 2:W=Eb;break;case 3:xh?W="c":W=Hb;break;case 4:xh?(W=Kf,0<a.y[c]&&(Kb=!0)):W=kc;break;case 5:xh?W="o":W=sc;break;case 7:xh?(W="p",0<a.y[c]&&(Kb=!0)):W=uc;break;case 8:xh?W=xg:W=Hc;break;case 13:xh?W=Ag:W=Mc;Kb=!0;break;case 6:W=Nc;Kb=!0;break;case 9:W=Vb;break;case 10:W=Nb;break;case 11:W=Gb;break;case 12:W= +cc;break;case 1:W=Zb;Kb=!0;break;case 19:W=vc;Kb=!0;break;case 20:W=wc;Kb=!0;break;case 21:W=xc;Kb=!0;break;case 22:W=yc;Kb=!0;break;case 18:Kb=!0,W=a.p[c],(H(W,wa)||H(W,ed)||H(W,zb))&&(Kb=!1)}Kb&&(W=Tc+W,1==Pd[c]?W+=xb:-1==Pd[c]&&(W+="@@"),1==a.y[c]?W+=Zb:1<a.y[c]&&(W+=Zb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<ck(a.B[c])&&(W+=ck(a.B[c]))),-1<yh&&(W+=nb+yh),W+=Wc);En(Ya.b,W);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&YI(a,r[E],q[E],Ya,Od),9<E&&(Ya.b.b+="%"),Dn(Ya,l+ +(new T(E)).b);Nd[c]&&(Ya.b.b+=va)}return Ya.b.b}function yG(a){a=new IE(a);UF(a);return a} +function VF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)YE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function WF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&VF(a,c);0==a.A[d]&&VF(a,d)} +function SI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=JI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&VF(a,c)}}}function PI(a){var b;b=a.c.length;a.H=Ut([b,7]);a.A=y(N,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function UI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,m,-1,a.v+1,1);r=y(RI,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[JI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(zb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(RI,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(RI,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:QI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(RI,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function XE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=P(O(rF((a.K[b]+a.K[c])/2))),a.O[d]=P(O(rF((a.N[b]+a.N[c])/2)))}function TI(a,b){var c;for(c=1;c<=a.v;++c)yF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function wF(a,b){var c;c=(tE(),zE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function QI(a,b){return 2==a.t[b]?!0:!1}function yF(a,b,c){var d,e,f,g;g=1;a.b=y(N,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function iG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Ut([b+5,2]),cI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function SF(a){var b;a.z=0;a.s=0;zG(a);for(b=1;b<=a.u;++b)a.E=b,iG(a);a.E=0} +function TF(a){var b,c;b=y(UE,s,-1,4,1);VE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function PE(a,b){var c,d,e,f,g,j,h,n;c=y(UE,s,-1,4,1);VE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;VE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function vG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function ZF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&WH(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Zb);g=bk(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=ww(c,d+1);try{a.o.z=KD(j,10)}catch(h){if(h=Xi(h),A(h,80))a.o.z=0;else throw h;}a.E=b;iG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Hb)?3:H(d,Eb)?2:H(d,kc)?4:H(d,sc)?5:H(d,uc)?7:H(d,Hc)?8:H(d,Vb)?9:H(d,Nb)?10:H(d,Gb)?11:H(d,cc)?12:H(d,Zb)?1:H(d,Mc)?13:H(d,Nc)?6:H(d,vc)?19:H(d,wc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=HH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=HH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=HH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=HH(c,g++);for(;45==e;)--d,e=HH(c,g++)}a.B[b]=d}}} +function GF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new fE(b);try{for(;b.k=ZD(b,b.b),b.k<b.j;)d=EF(KD(bE(b),10)).b,c=e=EF(KD(bE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Xi(f),A(f,80))Bn(f);else throw f;}}function YI(a,b,c,d,e){b=JI(a,b,c);5!=a.i[b]&&QI(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=wb,a=a.f[b],null!=a&&(e=a),En(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Vc)} +function jG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,js(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:js(a.o,"Stereomarking allowed only on single and double bonds!")} +function WI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=JI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=JI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=JI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=JI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))js(a.o,"Not unique E/Z geometry !");else{j=JI(a,b,e);f=JI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=JI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function OI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=JI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(QI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function XI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function XF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=OI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function ZE(a){GI(this);this.o=a;this.z=this.v=this.u=0} +function FF(a,b){var c,d,e,f,g,j,h;ZE.call(this,a);f=l;j=CF(b);if(null!=j){h=new eE(b,j,!0);for(e=1;4>=e;++e)f=DF(h,j);g=EF(KD(no(f.substr(0,3)),10)).b;c=EF(KD(no(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)kG(this),f=DF(h,j),this.K[e]=(new TH(QH(no(f.substr(0,10))))).b,this.N[e]=-(new TH(QH(no(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=no(f.substr(31,d-31)),ZF(this,e,d),62<=f.length&&(f=no(f.substr(60,3)),0<f.length&&(f=EF(KD(f,10)).b,0<f&&(this.E=e,a.z=f,iG(this),this.E=0)));for(e=1;e<=c;++e)rG(this), +f=DF(h,j),this.I[e]=EF(KD(no(f.substr(0,3)),10)).b,this.J[e]=EF(KD(no(f.substr(3,3)),10)).b,g=EF(KD(no(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=EF(KD(no(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);PI(this);vG(this);WE(this);for(UF(this);(h.k=ZD(h,h.b),h.k<h.j)&&!(null==(f=bE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);T(b,gE);a.pb?(f==a.d&&T(b,GB(gE)),fC(b,h,g,a.Z,a.Z),T(b,(qB(),vB)),NE(b,h,g,a.Z-1,a.Z-1)):f==a.d?eC(b,h+1,g+1,a.Z,a.Z,!1):eC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(T(b,(qB(),xB)),f){case 101:T(b,AB);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;OE(b,!0);PE(b,QE(b,f,d,c,e));T(b,xB);f=h+3;d=g+3;c=a.Z- +6;e=a.Z-6;b.o&&(OE(b,!1),PE(b,QE(b,f,d,c,e)));RE(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);fC(b,h+9,g+9,2,4);fC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(T(b,yB),fC(b,h+10,g+18,4,4));0.96<Math.random()&&(T(b,AB),fC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);U(b,d,g+a.Z-c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);U(b,j-f,n,j-2*f,n);U(b,j+f,n,j+2*f,n);T(b,BB);U(b,d,g+c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;U(b,j-f,n,j-2*f,n);U(b,j+f, +n,j+2*f,n);T(b,xB);break;case 107:T(b,zB);fC(b,h+4,g+4,a.Z-8,a.Z-8);T(b,xB);NE(b,h+4,g+4,a.Z-8,a.Z-8);RE(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);fC(b,h+9,g+9,2,4);fC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);U(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);U(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;U(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);U(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),T(b,DB),NE(b,c,e,d,d),T(b,wB),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= +o+f,U(b,c,g,j,o),U(b,j,o,n,g),g=e+d+f,o=g+f,U(b,c,g,j,o),U(b,j,o,n,g),h+=f,n=h+f,g=e+d,U(b,n,e,h,a),U(b,h,a,n,g),h=c+d+f,n=h+f,U(b,h,e,n,a),U(b,n,a,h,g));break;case 110:SE(b,h,g,a.Z,!0);break;case 111:SE(b,h,g,a.Z,!1);break;case 109:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:T(b,rB);fC(b,h+3,g+5,a.Z-7,a.Z-11);T(b,xB);NE(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:T(b,gE); +a.qb&&eC(b,h+1,g+1,a.Z,a.Z,!1);T(b,xB);TE(a,b,h,g,"NEW");break;case 106:T(b,yB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,xB);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));TE(a,b,h+6,g,vc);break;case 104:T(b,yB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,xB);break;case 105:a.Ob?(T(b,CB),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,xB)):TE(a,b,h,g,"123");break;case 114:T(b,EB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);fC(b,d,c,f,f);T(b,xB);UE(a,b,h,g,rB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:VE(a,b,h,g+2,3);break;case 207:VE(a,b,h,g,4);break; +case 208:VE(a,b,h,g,5);break;case 209:VE(a,b,h,g,1);break;case 210:VE(a,b,h,g,6);break;case 211:VE(a,b,h,g,7);break;case 212:VE(a,b,h,g,8);break;case 213:TE(a,b,h,g,"FG"),a.G=new uC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=kE[d]&&UE(a,b,h,g,iE[d],kE[d])} +function WE(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,gE),fC(d,0,0,c,b),a.pb?(T(d,(qB(),vB)),NE(d,-1,0,c,b-1)):(T(d,hE),U(d,0,0,c-1-2,0),T(d,GB(gE)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),XE(d,a.Y),T(d,(qB(),xB)),-1!=a.K.toLowerCase().indexOf(re)&&T(d,yB),YE(d,a.K,10,15),ZE(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function $E(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,gE);fC(d,0,0,c,b);a.pb?(T(d,(qB(),vB)),U(d,0,b-1,c,b-1),e=aF*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,hE),U(d,0,0,0,b-1),U(d,0,aF*a.Z,b-1,aF*a.Z),T(d,GB(gE)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=aF+2;++b)ME(a,d,1,b);ZE(a.Vb,a.R,0,2*a.Z+a.T)}} +function bF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);fC(e,0,0,c,b);d=a.eb?(BC(),EC):(BC(),GC);if((BC(),CC)==(BC(),CC))d==EC?e.b=l:e.b=Ig;d=new PA(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,X=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=u=L=j=X=X=v=L=J=q=X=L=u=ea=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ea=3;f.x&&(HE(f),EE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(cF(13*f.o.C*j)));dF(f.o,j);f.o.B&&(T(g,(qB(),xB)),NE(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(eE(),lE)[f.e[j]]),h=g,r=Wt(f.K[j]-o/2),X=Wt(f.N[j]-o/2),L=u=o,OE(h,!0),PE(h,QE(h,r,X,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(eE(),lE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ea*Q,J=3*ea*D,X=y(M,s,-1,4,1),r=y(M,s,-1,4,1),X[0]=Wt(f.K[h]+q),r[0]=Wt(f.N[h]-J),X[1]=Wt(f.K[o]+q),r[1]=Wt(f.N[o]-J),X[2]=Wt(f.K[o]-q),r[2]=Wt(f.N[o]+J),X[3]=Wt(f.K[h]-q),r[3]=Wt(f.N[h]+J),o=g,h=X,OE(o,!0),PE(o,eF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(qB(),xB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(eE(),lE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];X=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=X-L,Q=r-u,D=Math.sqrt(J*J+Q*Q), +1>D&&(D=1),Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,BB);q=n*Q;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(u-J))),O(N(Math.round(X+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(u+J))),O(N(Math.round(X-q))),O(N(Math.round(r+J))));T(g,xB);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(u)));X=O(N(Math.round(X)));r=O(N(Math.round(r)));U(g,o,h,X,r);L=O(N(Math.round(ea*Q)));u=O(N(Math.round(ea*D)));U(g,o+L,h-u,X+L,r-u);U(g,o-L,h+u,X-L,r+u);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-X)/10*h,E=u-(u-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));XE(g,f.o.n);o=fF(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=JC(f.o.o,h);L=O(N(Math.round((L+X)/2-J/2)));q=O(N(Math.round((u+r)/2+~~(o/2)-1)));T(g,BB);YE(g,h,L,q);T(g,xB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(X+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(X- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,OE(o,!0),PE(o,eF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-X)/10*h,E=u-(u-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(u))),O(N(Math.round(X))),O(N(Math.round(r))))}}D=y(FE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];XE(g,f.o.n);o=fF(f.o.o);J=y(Zt,m,1,f.u+1,0);X=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(gF,m,55,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(cF(2*f.o.C))));for(j=1;j<=f.u;++j)h=hF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,X[j]=r[j]=JC(f.o.o,h),n[j]=iF(f,u,j,X[j],X[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Yb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<hk(f.B[j])&&(v+=hk(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=JC(f.o.o,q),v=JC(f.o.o,h),X[j]=q,r[j]=v,v=n[j]=iF(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(eE(),lE)[f.e[j]]),fC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(eE(),lE)[f.e[j]]):T(g,(qB(),xB)):T(g,(eE(),iE)[f.c[j]]),YE(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=X[j],v=r[j],L=O(N(cF(f.K[j]-q/2))),q=O(N(cF(f.N[j]+~~(o/2)-1))), +T(g,(qB(),BB)),YE(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(qB(),yB):(qB(),EB)),0<f.E&&106!=f.o.d&&(v=n[f.E],NE(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(cF(f.K[h]+q))),E[1]=O(N(cF(f.K[o]+q))),v[0]=O(N(cF(f.N[h]-J))),v[1]=O(N(cF(f.N[o]-J))),E[3]=O(N(cF(f.K[h]-q))),E[2]=O(N(cF(f.K[o]-q))),v[3]=O(N(cF(f.N[h]+J))),v[2]=O(N(cF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(OE(ea,!1),PE(ea,eF(ea,j,Q,5,!0)))),106==f.o.d&&jF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(qB(),yB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],NE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(qB(),vB)),U(e,c-1,0,c-1,b-1)):(T(e,GB(gE)),U(e,c-1,0,c-1,b-1),T(e,gE),U(e,c-2,0,c-2,b-1),T(e,hE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(qB(),BB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new TB(Zb,0,13),a.X=new IC(a.U),null!=a.cb&&(d=JC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(qB(),xB)),XE(e,a.U),YE(e,a.cb,c,b)));ZE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function VE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Wt(c+a*Math.sin(j)),n[f]=Wt(d+a*Math.cos(j));f=e+1;b.o&&(OE(b,!1),PE(b,eF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Wt(c+(a-3)*Math.sin(j)),n[f]=Wt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function kF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,gE);fC(d,0,0,b,c);a.pb?(T(d,(qB(),vB)),c=14*(a.Z+a.T),NE(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,GB(gE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,hE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)ME(a,d,b,1),ME(a,d,b,2);a.d=c;ZE(a.Vb,a.Rb,0,0)}} +function SE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);RE(a,b,c+o-j,f,d-4-j-1,e,h)} +function lF(a,b,c){var d,e,f,g,j,h;mF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=nF(b);b=new QD(b,j,!0);e=l;for(d=1;5>=d;++d)e=oF(b,j);d=pF(vD(so(e.substr(0,3)),10)).b;g=pF(vD(so(e.substr(3,3)),10)).b;oF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=oF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new qF(a,f)}EE(a,1,d,1);EE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new qF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",ZD(a),!1;null!=a.j&&a.$&&rF(a.$,a.j,!0);null!=a.k&& +a.$&&rF(a.$,a.k,!1);j=sF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new tF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];EE(a,1,j,0)}c&&ZD(a);return!0}function cs(a,b){a.lb=!0;a.K=b}function dF(a,b){100>b&&(!nE[b]&&(nE[b]=new TB(Zb,0,b)),!pE[b]&&Tt(pE,b,new IC(nE[b])),a.n=nE[b],a.o=pE[b])} +function gs(a,b){var c,d;if(0==b)return!1;BE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:JE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;uF(a,vF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new sw("Cannot redo. Index is out of range.");if(!d.b.d)throw new sw(cc); +d.b=d.b.d;uF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=lv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(cs(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=wF(d),xF(a,d,!1,!0),null!=a.tb&&SD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=lv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(cs(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=wF(d),xF(a,d,!1,!0),null!=a.tb&&SD(a.tb,null));break;case 101:a.Mb&&yF(a.Mb);a.Mb=new zF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new AF(a):a.Eb.hc.d._?BF(a.Eb.hc.d):CF(a.Eb);break;case 114:a.c&& +yF(a.c);a.c=new zF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,DF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=EF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(FE,m,-1,4,1);GE(a.$,d);a.nb=!0;a.$=new tE(a.$);d=Wt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;FF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,GF(a.$,a.$.E),a.$.E=0,CE(a)):0<a.$.F&&(a.nb=!0,HF(a.$,a.$.F),a.$.F=0,CE(a));IF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new yC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new rC(c),xC(j,g),g.d=c,KA(g.e,a);Hz(a,j);a.F=j}JF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(yF(a.p),a.p=null);0==a.$.E&&(a.p=new zF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,CE(a)),18==a.e&&(d=Eo((ds(),es).hc.b.hb,kh),KF(a.$,a.$.E,d),CE(a)),IF(a.$))}ZD(a);return!0} +function zr(a){var b,c,d;d=xE(a);c=l;if(a.Gb){var e,f,g;g=Nt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)EF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(LF(g[1][0],3)+LF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+MF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+MF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new NF(a,a.gb,a.vb)),c=MF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function OF(a,b,c,d){var e;e=c;var f=d,g,j;(g=PF(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=LE(a,!0)),a.x):(!a.w&&(a.w=LE(a,!1)),a.w),JF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=QF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=aF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",ZD(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",ZD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=gs(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)GF(a.$,a.$.E),a.$.E=0,CE(a);else{if(106==a.d)return!0;if(108==a.d)RF(a.$,a.$.E,0),CE(a);else if(157==a.d)RF(a.$,a.$.E,1),CE(a);else if(158==a.d)RF(a.$,a.$.E,-1),CE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):CE(a);else if(206<=a.d&&229>=a.d)a.P=2,SF(a.$),CE(a);else if(230==a.d)a.P=3,CE(a);else if(233<=a.d&&262>a.d)TF(a.$,!1),CE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;KF(a.$,a.$.E,Eo(a.Eb.f.hc.b.hb,kh));a.$.n=!0;CE(a)}else if(105==a.d)UF(a.$),CE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Eo((ds(),es).hc.b.hb,kh),1>d.length&&(d=Tc),KF(a.$,a.$.E, +d)),CE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,SF(a.$),CE(a);else if(0<a.$.F)if(104==a.d)HF(a.$,a.$.F),a.$.F=0,CE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])cs(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;GF(d,c);d.b[c]=0}a.$.F=0;CE(a)}else if(201==a.d)VF(a.$,a.$.F),CE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),CE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,CE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,CE(a);else if(206<=a.d&&229>=a.d)a.P=2,SF(a.$),CE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Eo(a.Eb.f.hc.b.hb,kh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;CE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new KE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(WF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,SF(a.$)):300<a.d?(WF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Eo((ds(),es).hc.b.hb,kh),1>d.length&&(d=Tc),KF(a.$,1,d))):230==a.d?XF(a,null,!0):233<=a.d&&262>a.d?(WF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,TF(a.$,!0)):hD();CE(a)}else e=!1;e&&(IF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,ZD(a))}return e} +function YF(a,b,c,d){var e,f;if(a.A||!a.ib||PF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=ZF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(QF(b)||PF(b))AE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(FE,m,-1,4,1);GE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;BE(a);a.nb=!0;ZD(a);a.Tb=c;a.Ub=d;return!0} +function $F(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||PF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((eE(),mE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;aG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(aG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= 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b,c,d,e;b=DA(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Pe(a.db,d,c),a.A&&e&&EE(a,1,a.vb,0),bF(a),a.A||(a.Rb=a.Pe(a.Rb,b.c,2*a.Z+a.T),kF(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Pe(a.R,a.Z,c),$E(a),a.J=a.Pe(a.J,d,a.Z),WE(a))):(bF(a),a.A||(WE(a),a.E&&(kF(a),$E(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} +function hG(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=EF(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=hF(c,h);c.o.N&&0<c.y[h]&&(j+=Yb,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ba,1<hk(c.B[h])&&(j+=hk(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+iG(0.055999999999999994*c.K[h],0,2)+ba+iG(0.055999999999999994*-c.N[h], 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+a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];GF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)WF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)cG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];FF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];GF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];cG(a);a.I[a.v]=n;a.J[a.v]=c+d;FF(a);b&&(GF(a,n),HE(a))}c=4}vI(a,c);a.E=a.G;b&& +(a.E=0)} +function uI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function SF(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])wI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,wI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){cs(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[tI(a,a.E,a.H[a.E][d])],2<d||1!=b){cs(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(FE,m,-1,2,1);uI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)WF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)WF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)WF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)cG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[tI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[tI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(cF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(cF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;cG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(cF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(cF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(cG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(cF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(cF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(cG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(cF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(cF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(GF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&vI(a,j);-1<n&&(a.E=n)} +function wI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)WF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function vI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=ZF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function tI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function xI(a,b,c){var d,e,f,g;e=Bh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Eu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Eu(c[d])&&!su(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)yu(c[d],e)&&(b[d]=g,c[d]=Bh,++f);if(f==a.u)break}return g==a.u} +function HE(a){var b,c,d;b=y(FE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{GE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;IE(a)}} +function GE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function RF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=yI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&cs(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?cs(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?cs(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?cs(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:cs(a.o,"Charge change not possible on the halogen !");break;case 18:cs(a.o, +"Use X button to change charge on the X atom !")}} +function sF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&GF(a,c);HE(a);cs(a.o,"Smaller part(s) removed !");return 1} +function ZF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function dG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];IF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),IF(a));4==a.t[d]&&(a.t[d]=1)}} +function sI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function FF(a){var b;zI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);IE(a);IF(a)} +function WF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),NH(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),NH(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),NH(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),NH(a.e,b,a.e.length),a.e=b,b=y(Zt,m,1,c,0),NH(a.d,b,a.d.length),a.d=b,b=y(Zt,m,1,c,0),NH(a.p,b,a.p.length),a.p=b,b=y(FE,m,-1,c,1),NH(a.K,b,a.K.length),a.K=b,b=y(FE,m,-1,c,1),NH(a.N,b,a.N.length),a.N=b,b=Nt([c,7]),NH(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),NH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function iF(a,b,c,d,e,f,g){var j;j=O(N(cF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(cF(a.N[c]-~~(f/2))));return new pA(j-1-b,a-b,e+1+2*b,f+2*b)} +function cG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),NH(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),NH(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),NH(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),NH(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),NH(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),NH(a.O,c,a.O.length),a.O=c,b=y(Zt,m,1,b,0),NH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function MF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(eE(),aa);j+="JME 2013-10-12 "+new aI+"\n \n";j+=LF(a.u,3)+LF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=iG(0.055999999999999994*(a.K[e]-c),10,4)+iG(0.055999999999999994*(g-a.N[e]),10,4)+iG(0,10,4);h=hF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+LF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=LF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:AI(a,e)&&(g=2),c=LF(a.I[e],3)+LF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=LF(a.J[e],3)+LF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=LF(a.J[e],3)+LF(a.I[e],3)),j+=c+LF(g,3)+LF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+LF(e,4)+LF(a.B[e],4)+aa);return j+"M END\n"} +function kG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,X,L,ea,Hc,ig,xb,Pd,Qd,Rd,Za,Ic;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);xb=y(M,s,-1,a.u+1,1);v=y(BI,m,-1,a.u+1,2);D=y(BI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;sF(a,!0);ig=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ig=!1;break}if(a.o.t&&ig){CI(a);dG(a);DI(a,D);EI(a,v,D);var Fb,td,kf,ac,Ae,ud,vd,ib,yJ,Wd,w,Aa,Mm,Nm,bt,qf,Pa,Om,Pm,Lc,Qm;Fb=y(M,s,-1,a.u+1,1);td=y(M,s,-1,a.u+1,1);ib=y(FI,m,-1,a.u+1,3);var ct=a.u,Rm, +uh,dt,ug,Ej,Ie,rf;Ej=y(FI,m,-1,ct+2,3);Ie=y(M,s,-1,100,1);rf=5;ug=0;Ie[0]=3;Ej[1]=Dh;Ej[2]=Eh;dt=2;if(!(3>ct))for(;rf<Ie[ug]*Ie[ug];){uh=0;for(Rm=!0;Rm&&uh<=ug&&rf>=Ie[uh]*Ie[uh];)0==rf%Ie[uh]?Rm=!1:++uh;if(Rm){Ej[++dt]=Bu(rf);if(dt>=ct)break;ug<Ie.length-1&&(++ug,Ie[ug]=rf)}rf+=2}for(w=1;w<=a.u;++w){for(Aa=Pm=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Pm*=a.i[Aa]);Om=a.c[w];18==Om&&(Qm=a.p[w],ud=Qm.charCodeAt(0)-65+1,vd=0,1<Qm.length&&(vd=Qm.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Om=28*ud+vd); +qf=0;-2>a.B[w]?qf=1:-2==a.B[w]?qf=2:-1==a.B[w]?qf=3:1==a.B[w]?qf=4:2==a.B[w]?qf=5:2<a.B[w]&&(qf=6);Lc=1;ib[w]=Bu(Pm);Lc*=126;ib[w]=wu(ib[w],Bu(a.y[w]*Lc));Lc*=7;ib[w]=wu(ib[w],Bu(qf*Lc));Lc*=7;ib[w]=wu(ib[w],Bu(Om*Lc));Lc*=783;ib[w]=wu(ib[w],Bu(a.A[w]*Lc))}for(Ae=0;!xI(a,Fb,ib);){bt=!1;for(w=1;w<=a.u;++w)Fb[w]!=td[w]&&(td[w]=Fb[w],bt=!0);if(bt){for(w=1;w<=a.u;++w){ib[w]=Ch;for(Aa=1;Aa<=a.A[w];++Aa)ib[w]=Fu(ib[w],Ej[Fb[a.H[w][Aa]]])}Ae=0}else if(0<Ae){for(w=1;w<=a.u;++w)ib[w]=Ch;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Fb[w]==Fb[Aa]){ib[w]=Dh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=Ch;for(Aa=1;Aa<=a.A[w];++Aa)kf=a.H[w][Aa],ib[w]=Fu(ib[w],Bu(a.c[kf]*a.i[tI(a,w,kf)]))}Ae=1}xI(a,Fb,ib);for(w=1;w<=a.u;++w)ib[w]=Bu(td[w]*a.u+Fb[w])}for(w=1;w<=a.u;++w)td[w]=Fb[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(td[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];td[w]=td[Pa];td[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Fb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Fb[a.I[w]],a.J[w]=Fb[a.J[w]],a.I[w]>a.J[w]&&(Wd=a.I[w],a.I[w]=a.J[w],a.J[w]=Wd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Nm=Mm= +a.u;ac=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Mm?(Mm=a.I[Aa],Nm=a.J[Aa],ac=Aa):a.I[Aa]==Mm&&a.J[Aa]<Nm&&(Nm=a.J[Aa],ac=Aa);Wd=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Wd;Wd=a.J[w];a.J[w]=a.J[ac];a.J[ac]=Wd;Wd=a.t[w];a.t[w]=a.t[ac];a.t[ac]=Wd;Wd=a.C[w];a.C[w]=a.C[ac];a.C[ac]=Wd;yJ=a.f[w];a.f[w]=a.f[ac];a.f[ac]=yJ}FF(a);IF(a);DI(a,D);EI(a,v,D)}else{DI(a,D);a.i=y(M,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(M,s,-1,a.u+1,1);Ic=1;a.b[1]=1;for(X=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=xb[c]){Hc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Hc=!1;break}Hc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Ic==a.u)break;c=n[X--]}else if(1==L)xb[o[1]]=c,c=o[1],a.b[c]=++Ic;else{n[++X]=c;e=0;for(u=1;u<=L;++u)if(h=tI(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=tI(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);xb[e]=c;c=e;a.b[e]=++Ic}}xb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(BI,m,-1,a.u+1,2);Pd=y(BI,m,-1,a.u+1,2);f=Ic=X=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(xb[c]=f);b[++Ic]=c;for(a.b[c]=0;;){L=e=0;tb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==X)break a;Pd[c]=!0;c=n[X--]}else break}f=c;c=e;1<L&&(n[++X]=f,Q[e]=!0)}Qd=y(M,s,-1,a.v+1,1);Rd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var AJ=xb,CN=ea,et,BJ,vh,Je,ft,gt,Na,Fj,ht;vh=y(M,s,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)vh[b[Na]]=Na;ft=y(BI,m,-1, +a.v+1,2);for(Na=1;Na<=a.u;++Na)et=b[Na],BJ=AJ[et],Je=tI(a,et,BJ),0!=Je&&(GI(a,Je,vh,Qd,D),ft[Je]=!0);for(Na=1;Na<=a.v;++Na)ft[Na]||GI(a,Na,vh,Qd,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){gt=ht=0;for(Fj=1;Fj<=a.A[Na];++Fj){Je=tI(a,Na,a.H[Na][Fj]);if(5==a.i[Je])continue a;1==a.t[Je]&&0!=HI(a,Je,Na)&&++ht;2==a.t[Je]&&(gt=a.H[Na][Fj])}if(0!=ht)if(0<gt){var ja=a,DJ=Na,sf=vh,Yc=Rd,nc=void 0,Gj=void 0,Mc=void 0,Ke=void 0,Nc=void 0,Sm=void 0,Tm=void 0,Um=void 0,Xd=void 0,Zc=void 0,$c=void 0, +it=void 0,Hj=void 0,Yd=void 0,Ij=void 0,Le=void 0,Jj=void 0,jt=void 0,Kj=void 0,Me=void 0,EJ=void 0,tf=void 0,FJ=void 0,kt=void 0,Lj=void 0,uf=void 0,$c=1,Gj=DJ,nc=y(M,s,-1,ja.u+1,1);for(nc[1]=DJ;;){it=!1;for(Zc=1;Zc<=ja.A[Gj];++Zc)if(Mc=ja.H[Gj][Zc],!(Mc==nc[1]||Mc==nc[$c-1]))if(Ke=tI(ja,Gj,Mc),2==ja.t[Ke]&&5!=ja.i[Ke]){Gj=nc[++$c]=Mc;it=!0;break}if(!it)break}if(!(0==$c%2||2>ja.A[nc[$c]]||3<ja.A[nc[$c]])){uf=nc[1];Nc=nc[~~(($c+1)/2)];Xd=nc[$c];tf=Me=Le=Yd=0;kt=jt=!1;for(Zc=1;Zc<=ja.A[uf];++Zc)Mc= +ja.H[uf][Zc],Ke=tI(ja,uf,Mc),1!=ja.t[Ke]||5==ja.i[Ke]||(0==Yd?Yd=Mc:Le=Mc);0<sf[Le]&&sf[Yd]>sf[Le]&&(Sm=Yd,Yd=Le,Le=Sm);Hj=Yd;0==Yd&&(Hj=Le,jt=!0);for(Zc=1;Zc<=ja.A[Xd];++Zc)Mc=ja.H[Xd][Zc],Ke=tI(ja,Xd,Mc),1!=ja.t[Ke]||5==ja.i[Ke]||(0==Me?Me=Mc:tf=Mc);0<sf[tf]&&sf[Me]>sf[tf]&&(Sm=Me,Me=tf,tf=Sm);Kj=Me;0==Me&&(Kj=tf,kt=!0);Ij=HI(ja,tI(ja,uf,Yd),uf);Jj=HI(ja,tI(ja,uf,Le),uf);EJ=HI(ja,tI(ja,Xd,Me),Xd);FJ=HI(ja,tI(ja,Xd,tf),Xd);1<(0>Ij+Jj?-(Ij+Jj):Ij+Jj)||0!=EJ||0!=FJ?cs(ja.o,"Bad stereoinfo on allene !"): +(Tm=ja.K[nc[$c-1]]-ja.K[Xd],Um=ja.N[nc[$c-1]]-ja.N[Xd],Lj=Math.sqrt(Tm*Tm+Um*Um),0.001>Lj&&(Lj=0.001),0<(ja.N[Kj]-ja.N[nc[$c-1]])*(Tm/Lj)-(ja.K[Kj]-ja.K[nc[$c-1]])*(Um/Lj)?Yc[Nc]=1:Yc[Nc]=-1,jt&&(Yc[Nc]*=-1),kt&&(Yc[Nc]*=-1),Hj==Yd&&0>Ij&&(Yc[Nc]*=-1),Hj==Le&&0>Jj&&(Yc[Nc]*=-1),sf[Hj]>sf[Kj]&&(Yc[Nc]*=-1))}}else b:{var oc=a,pc=Na,DN=AJ,EN=vh,FN=r,GN=q,HN=CN,Vm=Rd,Wm=void 0,ad=void 0,lt=void 0,wh=void 0,Da=void 0,xh=void 0,xd=void 0,Mj=void 0,Zd=void 0,Pb=void 0,ia=void 0,Hb=void 0,Ne=void 0,Xm=void 0, +bd=void 0,oa=void 0,Ym=void 0,Hb=y(M,s,-1,4,1),Xm=y(M,s,-1,4,1),yh=oc,$d=pc,GJ=EN,mt=DN,HJ=FN,IJ=GN,IN=HN,Ib=Hb,Nj=void 0,cd=void 0,Zm=void 0,$m=void 0,nt=void 0,Oj=void 0,Oj=-1;0<mt[$d]&&(Ib[++Oj]=mt[$d]);for(cd=1;cd<=IN;++cd)HJ[cd]==$d&&(Ib[++Oj]=IJ[cd]),IJ[cd]==$d&&(Ib[++Oj]=HJ[cd]);for(cd=Oj+1;cd<yh.A[$d];++cd){nt=yh.u+1;Zm=1;c:for(;Zm<=yh.A[$d];++Zm){Nj=yh.H[$d][Zm];for($m=0;$m<cd;++$m)if(Nj==Ib[$m])continue c;GJ[Nj]<nt&&(nt=GJ[Nj],Ib[cd]=Nj)}}0==mt[$d]&&0<yh.y[$d]?(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]= +Ib[0],Ib[0]=-1):0<yh.y[$d]&&(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]=-1);for(Da=Mj=xh=wh=Ym=xd=Pb=0;4>Da;++Da)0>=Hb[Da]||(Wm=tI(oc,pc,Hb[Da]),Xm[Da]=HI(oc,Wm,pc),0<Xm[Da]?(++Pb,Ym=Hb[Da],xh=Hb[Da]):0>Xm[Da]?(++xd,wh=Hb[Da],xh=Hb[Da]):Mj=Hb[Da]);Zd=Pb+xd;oa=y(M,s,-1,4,1);bd=0;if(3==oc.A[pc]){if(1==Pb&&1==xd||3==Zd&&0<Pb&&0<xd){cs(oc.o,"Error in C3H stereospecification !");break b}Ne=Hb[0];1==Zd?Ne=xh:2==Zd&&(Ne=Mj);ia=rI(oc,pc,Ne,Hb);oa[0]=xh;oa[1]=-1;oa[2]=ia[2];oa[3]=ia[1];0<Pb?bd=1:bd=-1}else if(4==oc.A[pc])if(1== +Zd)ia=rI(oc,pc,xh,Hb),oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],0<Pb?bd=1:bd=-1;else{Ne=Hb[0];1<Mj&&(Ne=Mj);1==Pb?Ne=Ym:1==xd&&(Ne=wh);ia=rI(oc,pc,Ne,Hb);ad=y(M,s,-1,4,1);for(Da=0;4>Da;++Da)Wm=tI(oc,pc,ia[Da]),ad[Da]=HI(oc,Wm,pc);if(4==Zd){if(0==Pb||0==xd){cs(oc.o,"Error in C4 stereospecification !");break b}if(1==Pb||1==xd)oa[0]=ia[0],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[1],bd=ad[0];else{for(Da=0;4>Da;++Da)-1==ad[Da]&&(ad[Da]=0);Zd=2}}else if(3==Zd)if(3==Pb||3==xd)oa[0]=ia[0],oa[1]=ia[3],oa[2]= +ia[2],oa[3]=ia[1],0<Pb?bd=-1:bd=1;else{1==Pb?Pb=lt=1:xd=lt=-1;for(Da=0;4>Da;++Da)ad[Da]==lt&&(ad[Da]=0);Zd=2}if(2==Zd)if(1==Pb&&1==xd)ia[1]==wh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==wh&&(ia[2]=ia[3]),oa[0]=Ym,oa[1]=wh,oa[2]=ia[2],oa[3]=ia[1],bd=1;else{if(ad[0]==ad[1]||ad[1]==ad[2]){cs(oc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ad[0]?(oa[0]=ia[0],oa[1]=ia[2],oa[2]=ia[1],oa[3]=ia[3]):(oa[0]=ia[1],oa[1]=ia[3],oa[2]=ia[2],oa[3]=ia[0]);1<Pb?bd=1:bd=-1}}var Z=oa,Pj=Hb,qb=void 0;Pj[0]==Z[1]?(qb= +Z[0],Z[0]=Z[1],Z[1]=qb,qb=Z[2],Z[2]=Z[3],Z[3]=qb):Pj[0]==Z[2]?(qb=Z[2],Z[2]=Z[0],Z[0]=qb,qb=Z[1],Z[1]=Z[3],Z[3]=qb):Pj[0]==Z[3]&&(qb=Z[3],Z[3]=Z[0],Z[0]=qb,qb=Z[1],Z[1]=Z[2],Z[2]=qb);Pj[1]==Z[2]?(qb=Z[1],Z[1]=Z[2],Z[2]=qb,qb=Z[2],Z[2]=Z[3],Z[3]=qb):Pj[1]==Z[3]&&(qb=Z[1],Z[1]=Z[3],Z[3]=qb,qb=Z[2],Z[2]=Z[3],Z[3]=qb);oa[2]==Hb[2]?Vm[pc]=1:oa[2]==Hb[3]?Vm[pc]=-1:cs(oc.o,"Error in stereoprocessing ! - t30");Vm[pc]*=bd}}}Za=new MH;j=y(M,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Za.b.b+=ua);0<xb[u]&&II(a,c,xb[c],Za,Qd);var zh=v[c],Jb=void 0,Qj=void 0,Ah=void 0,V=void 0,V=Tc,Jb=!1;0!=a.B[c]&&(Jb=!0);0!=Rd[c]&&(Jb=!0);Ah=-1;for(Qj=1;Qj<=a.z;++Qj)if(a.r[Qj][0]==c){Ah=a.r[Qj][1];break}-1<Ah&&(Jb=!0);a.o.Ob&&0<a.e[c]&&(Jb=!0,Ah=1);switch(a.c[c]){case 2:V=Bb;break;case 3:zh?V="c":V=Gb;break;case 4:zh?(V=Nf,0<a.y[c]&&(Jb=!0)):V=ic;break;case 5:zh?V="o":V=sc;break;case 7:zh?(V="p",0<a.y[c]&&(Jb=!0)):V=uc;break;case 8:zh?V=Ag:V=Fc;break;case 13:zh?V=Eg:V=Jc;Jb=!0;break;case 6:V= +Kc;Jb=!0;break;case 9:V=Ub;break;case 10:V=Nb;break;case 11:V=Eb;break;case 12:V=$b;break;case 1:V=Yb;Jb=!0;break;case 19:V=vc;Jb=!0;break;case 20:V=wc;Jb=!0;break;case 21:V=xc;Jb=!0;break;case 22:V=yc;Jb=!0;break;case 18:Jb=!0,V=a.p[c],(H(V,wa)||H(V,fd)||H(V,wb))&&(Jb=!1)}Jb&&(V=Uc+V,1==Rd[c]?V+=ub:-1==Rd[c]&&(V+=vb),1==a.y[c]?V+=Yb:1<a.y[c]&&(V+=Yb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<hk(a.B[c])&&(V+=hk(a.B[c]))),-1<Ah&&(V+=lb+Ah),V+=Xc);Hn(Za.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&II(a,r[E],q[E],Za,Qd),9<E&&(Za.b.b+="%"),Gn(Za,l+(new S(E)).b);Pd[c]&&(Za.b.b+=va)}return Za.b.b}function jG(a){a=new tE(a);FF(a);return a} +function GF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)JE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function HF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&GF(a,c);0==a.A[d]&&GF(a,d)} +function CI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=tI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&GF(a,c)}}}function zI(a){var b;b=a.c.length;a.H=Nt([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function EI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(BI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[tI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(BI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(BI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:AI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(BI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function IE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(cF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(cF((a.N[b]+a.N[c])/2)))}function DI(a,b){var c;for(c=1;c<=a.v;++c)jF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function hF(a,b){var c;c=(eE(),kE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function AI(a,b){return 2==a.t[b]?!0:!1}function jF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function UF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Nt([b+5,2]),NH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function DF(a){var b;a.z=0;a.s=0;kG(a);for(b=1;b<=a.u;++b)a.E=b,UF(a);a.E=0} +function EF(a){var b,c;b=y(FE,m,-1,4,1);GE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function AE(a,b){var c,d,e,f,g,j,h,n;c=y(FE,m,-1,4,1);GE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;GE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function gG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function KF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Uc)&&HH(c,Xc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Yb);g=gk(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Ao(c,d+1);try{a.o.z=vD(j,10)}catch(h){if(h=aj(h),A(h,79))a.o.z=0;else throw h;}a.E=b;UF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Gb)?3:H(d,Bb)?2:H(d,ic)?4:H(d,sc)?5:H(d,uc)?7:H(d,Fc)?8:H(d,Ub)?9:H(d,Nb)?10:H(d,Eb)?11:H(d,$b)?12:H(d,Yb)?1:H(d,Jc)?13:H(d,Kc)?6:H(d,vc)?19:H(d,wc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=GH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=GH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=GH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=GH(c,g++);for(;45==e;)--d,e=GH(c,g++)}a.B[b]=d}}} +function rF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new RD(b);try{for(;b.k=KD(b,b.b),b.k<b.j;)d=pF(vD(ND(b),10)).b,c=e=pF(vD(ND(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=aj(f),A(f,79))En(f);else throw f;}}function II(a,b,c,d,e){b=tI(a,b,c);5!=a.i[b]&&AI(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),Hn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Wc)} +function VF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,cs(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:cs(a.o,"Stereomarking allowed only on single and double bonds!")} +function GI(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=tI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=tI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=tI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=tI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))cs(a.o,"Not unique E/Z geometry !");else{j=tI(a,b,e);f=tI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=tI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function yI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=tI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(AI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function HI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function IF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=yI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function KE(a){qI(this);this.o=a;this.z=this.v=this.u=0} +function qF(a,b){var c,d,e,f,g,j,h;KE.call(this,a);f=l;j=nF(b);if(null!=j){h=new QD(b,j,!0);for(e=1;4>=e;++e)f=oF(h,j);g=pF(vD(so(f.substr(0,3)),10)).b;c=pF(vD(so(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)WF(this),f=oF(h,j),this.K[e]=(new DH(AH(so(f.substr(0,10))))).b,this.N[e]=-(new DH(AH(so(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=so(f.substr(31,d-31)),KF(this,e,d),62<=f.length&&(f=so(f.substr(60,3)),0<f.length&&(f=pF(vD(f,10)).b,0<f&&(this.E=e,a.z=f,UF(this),this.E=0)));for(e=1;e<=c;++e)cG(this), +f=oF(h,j),this.I[e]=pF(vD(so(f.substr(0,3)),10)).b,this.J[e]=pF(vD(so(f.substr(3,3)),10)).b,g=pF(vD(so(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=pF(vD(so(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);zI(this);gG(this);HE(this);for(FF(this);(h.k=KD(h,h.b),h.k<h.j)&&!(null==(f=ND(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new PD(f);ND(g);ND(g);j=pF(vD(ND(g),10)).b; +for(e=1;e<=j;++e)c=pF(vD(ND(g),10)).b,this.B[c]=pF(vD(ND(g),10)).b}if(0==f.indexOf("M APO")){g=new PD(f);ND(g);ND(g);j=pF(vD(ND(g),10)).b;for(e=1;e<=j;++e)c=pF(vD(ND(g),10)).b,f=pF(vD(ND(g),10)).b,this.E=c,W(this,0),KF(this,this.u,vc+f),this.E=0}}CI(this);FF(this)}} +function nG(a,b){var c,d,e,f,g;KE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));HH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new PD(b);d=pF(vD(ND(f),10)).b;e=pF(vD(ND(f),10)).b;for(c=1;c<=d;++c)g=ND(f),WF(this),KF(this,this.u,g),this.K[c]=(new DH(AH(ND(f)))).b,this.N[c]=-(new DH(AH(ND(f)))).b;for(c=1;c<=e;++c)if(cG(this),this.I[c]=pF(vD(ND(f),10)).b,this.J[c]=pF(vD(ND(f),10)).b,this.t[c]=pF(vD(ND(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;zI(this);gG(this);HE(this)}catch(j){j=aj(j);if(A(j,79)){j.Ic();this.u=0;return}throw j;}CI(this);FF(this)}} +function tF(a,b,c){var d,e,f;KE.call(this,a);f=y(M,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(WF(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))cG(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;FF(this);HE(this)} +function NF(a,b,c){var d,e,f,g,j;KE.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(M,s,-1,this.u+1,1);this.B=y(M,s,-1,this.u+1,1);this.y=y(M,s,-1,this.u+1,1);this.e=y(M,s,-1,this.u+1,1);this.d=y(Zt,m,1,this.u+1,0);this.K=y(FE,m,-1,this.u+1,1);this.N=y(FE,m,-1,this.u+1,1);this.p=y(Zt,m,1,this.u+1,0);this.I=y(M,s,-1,this.v+1,1);this.J=y(M,s,-1,this.v+1,1);this.t=y(M,s,-1,this.v+1,1);this.f=y(Zt,m,1,this.v+1,0);this.C=y(M,s,-1,this.v+1,1);this.r=Nt([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}FF(this);HE(this)} +function tE(a){var b;qI(this);this.o=a.o;this.u=a.u;this.v=a.v;this.z=a.z;this.c=y(M,s,-1,this.u+1,1);NH(a.c,this.c,this.u+1);this.B=y(M,s,-1,this.u+1,1);NH(a.B,this.B,this.u+1);this.y=y(M,s,-1,this.u+1,1);NH(a.y,this.y,this.u+1);this.e=y(M,s,-1,this.u+1,1);NH(a.e,this.e,this.u+1);this.d=y(Zt,m,1,this.u+1,0);NH(a.d,this.d,this.u+1);this.K=y(FE,m,-1,this.u+1,1);NH(a.K,this.K,this.u+1);this.N=y(FE,m,-1,this.u+1,1);NH(a.N,this.N,this.u+1);this.p=y(Zt,m,1,this.u+1,0);NH(a.p,this.p,this.u+1);this.I=y(M, +s,-1,this.v+1,1);NH(a.I,this.I,this.v+1);this.J=y(M,s,-1,this.v+1,1);NH(a.J,this.J,this.v+1);this.t=y(M,s,-1,this.v+1,1);NH(a.t,this.t,this.v+1);this.f=y(Zt,m,1,this.v+1,0);NH(a.f,this.f,this.v+1);this.C=y(M,s,-1,this.v+1,1);NH(a.C,this.C,this.v+1);this.r=Nt([this.z+1,2]);for(b=1;b<=this.z;++b)this.r[b][0]=a.r[b][0],this.r[b][1]=a.r[b][1];this.k=a.k} +function iG(a,b,c){var d,e,f;if(0==c)return LF(Wt(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=O(N(cF(a*Math.pow(10,c))))/Math.pow(10,c);e=l+(new 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103:T(b,zE); +a.qb&&uC(b,h+1,g+1,a.Z,a.Z,!1);T(b,NB);lF(a,b,h,g,"NEW");break;case 106:T(b,OB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,NB);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));lF(a,b,h+6,g,sc);break;case 104:T(b,OB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,NB);break;case 105:a.Ob?(T(b,SB),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,NB)):lF(a,b,h,g,"123");break;case 114:T(b,UB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);vC(b,d,c,f,f);T(b,NB);mF(a,b,h,g,HB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:nF(a,b,h,g+2,3);break;case 207:nF(a,b,h,g,4);break; +case 208:nF(a,b,h,g,5);break;case 209:nF(a,b,h,g,1);break;case 210:nF(a,b,h,g,6);break;case 211:nF(a,b,h,g,7);break;case 212:nF(a,b,h,g,8);break;case 213:lF(a,b,h,g,"FG"),a.G=new KC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=DE[d]&&mF(a,b,h,g,BE[d],DE[d])} +function oF(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,zE),vC(d,0,0,c,b),a.pb?(T(d,(GB(),LB)),fF(d,-1,0,c,b-1)):(T(d,AE),U(d,0,0,c-1-2,0),T(d,WB(zE)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),pF(d,a.Y),T(d,(GB(),NB)),-1!=a.K.toLowerCase().indexOf(qe)&&T(d,OB),qF(d,a.K,10,15),rF(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function sF(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,zE);vC(d,0,0,c,b);a.pb?(T(d,(GB(),LB)),U(d,0,b-1,c,b-1),e=tF*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,AE),U(d,0,0,0,b-1),U(d,0,tF*a.Z,b-1,tF*a.Z),T(d,WB(zE)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=tF+2;++b)eF(a,d,1,b);rF(a.Vb,a.R,0,2*a.Z+a.T)}} +function uF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);vC(e,0,0,c,b);d=a.eb?(RC(),UC):(RC(),WC);if((RC(),SC)==(RC(),SC))d==UC?e.b=l:e.b=Hg;d=new eB(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,Y=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=u=L=j=Y=Y=v=L=J=q=Y=L=u=ea=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ea=3;f.x&&($E(f),XE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(vF(13*f.o.C*j)));wF(f.o,j);f.o.B&&(T(g,(GB(),NB)),fF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(xE(),EE)[f.e[j]]),h=g,r=Yt(f.K[j]-o/2),Y=Yt(f.N[j]-o/2),L=u=o,gF(h,!0),hF(h,iF(h,r,Y,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(xE(),EE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ea*Q,J=3*ea*D,Y=y(M,s,-1,4,1),r=y(M,s,-1,4,1),Y[0]=Yt(f.K[h]+q),r[0]=Yt(f.N[h]-J),Y[1]=Yt(f.K[o]+q),r[1]=Yt(f.N[o]-J),Y[2]=Yt(f.K[o]-q),r[2]=Yt(f.N[o]+J),Y[3]=Yt(f.K[h]-q),r[3]=Yt(f.N[h]+J),o=g,h=Y,gF(o,!0),hF(o,xF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(GB(),NB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(xE(),EE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-L,Q=r-u,D=Math.sqrt(J*J+Q*Q), +1>D&&(D=1),Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,RB);q=n*Q;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(u-J))),O(N(Math.round(Y+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(u+J))),O(N(Math.round(Y-q))),O(N(Math.round(r+J))));T(g,NB);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(u)));Y=O(N(Math.round(Y)));r=O(N(Math.round(r)));U(g,o,h,Y,r);L=O(N(Math.round(ea*Q)));u=O(N(Math.round(ea*D)));U(g,o+L,h-u,Y+L,r-u);U(g,o-L,h+u,Y-L,r+u);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-Y)/10*h,E=u-(u-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));pF(g,f.o.n);o=yF(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=ZC(f.o.o,h);L=O(N(Math.round((L+Y)/2-J/2)));q=O(N(Math.round((u+r)/2+~~(o/2)-1)));T(g,RB);qF(g,h,L,q);T(g,NB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(Y+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(Y- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,gF(o,!0),hF(o,xF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-Y)/10*h,E=u-(u-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(u))),O(N(Math.round(Y))),O(N(Math.round(r))))}}D=y(YE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];pF(g,f.o.n);o=yF(f.o.o);J=y(au,m,1,f.u+1,0);Y=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(zF,m,100,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(vF(2*f.o.C))));for(j=1;j<=f.u;++j)h=AF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=ZC(f.o.o,h),n[j]=BF(f,u,j,Y[j],Y[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,tb=l,f.o.Lb&& +0<f.y[j]&&(tb+=Yb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<ik(f.B[j])&&(v+=ik(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=ZC(f.o.o,q),v=ZC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=BF(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(xE(),EE)[f.e[j]]),vC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(xE(),EE)[f.e[j]]):T(g,(GB(),NB)):T(g,(xE(),BE)[f.c[j]]),qF(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],L=O(N(vF(f.K[j]-q/2))),q=O(N(vF(f.N[j]+~~(o/2)-1))), +T(g,(GB(),RB)),qF(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(GB(),OB):(GB(),UB)),0<f.E&&106!=f.o.d&&(v=n[f.E],fF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(vF(f.K[h]+q))),E[1]=O(N(vF(f.K[o]+q))),v[0]=O(N(vF(f.N[h]-J))),v[1]=O(N(vF(f.N[o]-J))),E[3]=O(N(vF(f.K[h]-q))),E[2]=O(N(vF(f.K[o]-q))),v[3]=O(N(vF(f.N[h]+J))),v[2]=O(N(vF(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(gF(ea,!1),hF(ea,xF(ea,j,Q,5,!0)))),106==f.o.d&&CF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(GB(),OB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],fF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(GB(),LB)),U(e,c-1,0,c-1,b-1)):(T(e,WB(zE)),U(e,c-1,0,c-1,b-1),T(e,zE),U(e,c-2,0,c-2,b-1),T(e,AE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(GB(),RB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new iC(Zb,0,13),a.X=new YC(a.U),null!=a.cb&&(d=ZC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(GB(),NB)),pF(e,a.U),qF(e,a.cb,c,b)));rF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function nF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Yt(c+a*Math.sin(j)),n[f]=Yt(d+a*Math.cos(j));f=e+1;b.o&&(gF(b,!1),hF(b,xF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Yt(c+(a-3)*Math.sin(j)),n[f]=Yt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function DF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,zE);vC(d,0,0,b,c);a.pb?(T(d,(GB(),LB)),c=14*(a.Z+a.T),fF(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,WB(zE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,AE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)eF(a,d,b,1),eF(a,d,b,2);a.d=c;rF(a.Vb,a.Rb,0,0)}} +function kF(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);jF(a,b,c+o-j,f,d-4-j-1,e,h)} +function EF(a,b,c){var d,e,f,g,j,h;FF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=GF(b);b=new dE(b,j,!0);e=l;for(d=1;5>=d;++d)e=HF(b,j);d=IF(JD(to(e.substr(0,3)),10)).b;g=IF(JD(to(e.substr(3,3)),10)).b;HF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=HF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new JF(a,f)}XE(a,1,d,1);XE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new JF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",rE(a),!1;null!=a.j&&a.$&&KF(a.$,a.j,!0);null!=a.k&& +a.$&&KF(a.$,a.k,!1);j=LF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new MF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];XE(a,1,j,0)}c&&rE(a);return!0}function ds(a,b){a.lb=!0;a.K=b}function wF(a,b){100>b&&(!GE[b]&&(GE[b]=new iC(Zb,0,b)),!IE[b]&&Vt(IE,b,new YC(GE[b])),a.n=GE[b],a.o=IE[b])} +function hs(a,b){var c,d;if(0==b)return!1;UE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:bF(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;NF(a,OF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new vw("Cannot redo. Index is out of range.");if(!d.b.d)throw new vw(bc); +d.b=d.b.d;NF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=nv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(ds(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=PF(d),QF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=nv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(ds(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=PF(d),QF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 101:a.Mb&&RF(a.Mb);a.Mb=new SF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new TF(a):a.Eb.hc.d.hb?UF(a.Eb.hc.d):VF(a.Eb);break;case 114:a.c&& +RF(a.c);a.c=new SF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,WF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=XF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(YE,m,-1,4,1);ZE(a.$,d);a.nb=!0;a.$=new ME(a.$);d=Yt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;YF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,ZF(a.$,a.$.E),a.$.E=0,VE(a)):0<a.$.F&&(a.nb=!0,$F(a.$,a.$.F),a.$.F=0,VE(a));aG(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new OC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new HC(c),NC(j,g),g.d=c,$A(g.e,a);Xz(a,j);a.F=j}bG(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(RF(a.p),a.p=null);0==a.$.E&&(a.p=new SF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,VE(a)),18==a.e&&(d=Fo((es(),fs).hc.b.pb,jh),cG(a.$,a.$.E,d),VE(a)),aG(a.$))}rE(a);return!0} +function Ar(a){var b,c,d;d=QE(a);c=l;if(a.Gb){var e,f,g;g=Pt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)XF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(dG(g[1][0],3)+dG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+eG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+eG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new fG(a,a.gb,a.vb)),c=eG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function gG(a,b,c,d){var e;e=c;var f=d,g,j;(g=hG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=dF(a,!0)),a.x):(!a.w&&(a.w=dF(a,!1)),a.w),bG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=iG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=tF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",rE(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",rE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=hs(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)ZF(a.$,a.$.E),a.$.E=0,VE(a);else{if(106==a.d)return!0;if(108==a.d)jG(a.$,a.$.E,0),VE(a);else if(157==a.d)jG(a.$,a.$.E,1),VE(a);else if(158==a.d)jG(a.$,a.$.E,-1),VE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):VE(a);else if(206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(230==a.d)a.P=3,VE(a);else if(233<=a.d&&262>a.d)lG(a.$,!1),VE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;cG(a.$,a.$.E,Fo(a.Eb.f.hc.b.pb,jh));a.$.n=!0;VE(a)}else if(105==a.d)mG(a.$),VE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Fo((es(),fs).hc.b.pb,jh),1>d.length&&(d=Pc),cG(a.$,a.$.E, +d)),VE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(0<a.$.F)if(104==a.d)$F(a.$,a.$.F),a.$.F=0,VE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])ds(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;ZF(d,c);d.b[c]=0}a.$.F=0;VE(a)}else if(201==a.d)nG(a.$,a.$.F),VE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),VE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,VE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,VE(a);else if(206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Fo(a.Eb.f.hc.b.pb,jh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;VE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new cF(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(oG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,kG(a.$)):300<a.d?(oG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Fo((es(),fs).hc.b.pb,jh),1>d.length&&(d=Pc),cG(a.$,1,d))):230==a.d?pG(a,null,!0):233<=a.d&&262>a.d?(oG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,lG(a.$,!0)):vD();VE(a)}else e=!1;e&&(aG(a.$),a.mb=!1,a.ob=!1,a.nb=!0,rE(a))}return e} +function qG(a,b,c,d){var e,f;if(a.A||!a.ib||hG(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=rG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)ZF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],W(b,0),$F(b,e),0<rG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){ds(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;W(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<rG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;ds(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(iG(b)||hG(b))TE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(YE,m,-1,4,1);ZE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;UE(a);a.nb=!0;rE(a);a.Tb=c;a.Ub=d;return!0} +function sG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||hG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((xE(),FE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;tG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(tG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;UE(a);a.nb=!0;rE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function uG(a){if(a.A)return!0;a.jb&&(a.jb=!1,VE(a));a.lb=!1;a.Q=th;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=rG(b,b.u),6>b.A[c]&&(vG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),ZF(b,b.u));b.D=!1;VE(a)}else a:{var b=a.$,e,f;c=rG(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):ds(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],ds(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(vF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(vF((b.N[b.G]+b.N[c])/2))))}}aF(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,OF(b),b.b.d=c),VE(a),a.s=!1)}else 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+HI(r[2],d[2],r[3],d[3]),d=HI(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function W(a,b){var c,d,e,f,g,j,h,n;oG(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=II(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(YE,m,-1,2,1);JI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==rG(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;ds(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];vG(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&nG(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(vF((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(vF((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function lG(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.E=a.u-2,W(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&jG(a,a.E,1),W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,jG(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)W(a,0),a.E= +a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];ZF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)oG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)vG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];YF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];ZF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];vG(a);a.I[a.v]=n;a.J[a.v]=c+d;YF(a);b&&(ZF(a,n),$E(a))}c=4}KI(a,c);a.E=a.G;b&& +(a.E=0)} +function JI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function kG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])LI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,LI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){ds(a.o,"ERROR - cannot add aromatic spiro ring 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+b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)oG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)oG(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)vG(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[II(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[II(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(vF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(vF((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;vG(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(vF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(vG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(vF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(vG(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(vF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(ZF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&KI(a,j);-1<n&&(a.E=n)} +function LI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)oG(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function KI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=rG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function II(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function MI(a,b,c){var d,e,f,g;e=th;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Gu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Gu(c[d])&&!uu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Au(c[d],e)&&(b[d]=g,c[d]=th,++f);if(f==a.u)break}return g==a.u} +function $E(a){var b,c,d;b=y(YE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{ZE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;aF(a)}} +function ZE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function jG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=NI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&ds(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?ds(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?ds(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?ds(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:ds(a.o,"Charge change not possible on the halogen !");break;case 18:ds(a.o, +"Use X button to change charge on the X atom !")}} +function LF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&ZF(a,c);$E(a);ds(a.o,"Smaller part(s) removed !");return 1} +function rG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function wG(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];aG(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),aG(a));4==a.t[d]&&(a.t[d]=1)}} +function HI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function YF(a){var b;OI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);aF(a);aG(a)} +function oG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),bI(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),bI(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),bI(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),bI(a.e,b,a.e.length),a.e=b,b=y(au,m,1,c,0),bI(a.d,b,a.d.length),a.d=b,b=y(au,m,1,c,0),bI(a.p,b,a.p.length),a.p=b,b=y(YE,m,-1,c,1),bI(a.K,b,a.K.length),a.K=b,b=y(YE,m,-1,c,1),bI(a.N,b,a.N.length),a.N=b,b=Pt([c,7]),bI(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),bI(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function BF(a,b,c,d,e,f,g){var j;j=O(N(vF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(vF(a.N[c]-~~(f/2))));return new FA(j-1-b,a-b,e+1+2*b,f+2*b)} +function vG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),bI(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),bI(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),bI(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),bI(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),bI(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),bI(a.O,c,a.O.length),a.O=c,b=y(au,m,1,b,0),bI(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function eG(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(xE(),aa);j+="JME 2013-10-12 "+new pI+"\n \n";j+=dG(a.u,3)+dG(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=BG(0.055999999999999994*(a.K[e]-c),10,4)+BG(0.055999999999999994*(g-a.N[e]),10,4)+BG(0,10,4);h=AF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+dG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=dG(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:PI(a,e)&&(g=2),c=dG(a.I[e],3)+dG(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=dG(a.J[e],3)+dG(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=dG(a.J[e],3)+dG(a.I[e],3)),j+=c+dG(g,3)+dG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+dG(e,4)+dG(a.B[e],4)+aa);return j+"M END\n"} +function DG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,Y,L,ea,Nc,ug,zb,Ud,Vd,Wd,$a,Oc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);zb=y(M,s,-1,a.u+1,1);v=y(QI,m,-1,a.u+1,2);D=y(QI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;LF(a,!0);ug=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ug=!1;break}if(a.o.t&&ug){RI(a);wG(a);SI(a,D);TI(a,v,D);var Jb,Ad,tf,fc,Ie,Bd,Cd,ib,VJ,be,w,Aa,mn,nn,wt,zf,Qa,on,pn,Rc,qn;Jb=y(M,s,-1,a.u+1,1);Ad=y(M,s,-1,a.u+1,1);ib=y(UI,m,-1,a.u+1,3);var xt=a.u,rn, +Jh,yt,Gg,Uj,Pe,Af;Uj=y(UI,m,-1,xt+2,3);Pe=y(M,s,-1,100,1);Af=5;Gg=0;Pe[0]=3;Uj[1]=vh;Uj[2]=wh;yt=2;if(!(3>xt))for(;Af<Pe[Gg]*Pe[Gg];){Jh=0;for(rn=!0;rn&&Jh<=Gg&&Af>=Pe[Jh]*Pe[Jh];)0==Af%Pe[Jh]?rn=!1:++Jh;if(rn){Uj[++yt]=Du(Af);if(yt>=xt)break;Gg<Pe.length-1&&(++Gg,Pe[Gg]=Af)}Af+=2}for(w=1;w<=a.u;++w){for(Aa=pn=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(pn*=a.i[Aa]);on=a.c[w];18==on&&(qn=a.p[w],Bd=qn.charCodeAt(0)-65+1,Cd=0,1<qn.length&&(Cd=qn.charCodeAt(1)-97),0>Bd&&(Bd=0),0>Cd&&(Cd=0),on=28*Bd+Cd); +zf=0;-2>a.B[w]?zf=1:-2==a.B[w]?zf=2:-1==a.B[w]?zf=3:1==a.B[w]?zf=4:2==a.B[w]?zf=5:2<a.B[w]&&(zf=6);Rc=1;ib[w]=Du(pn);Rc*=126;ib[w]=yu(ib[w],Du(a.y[w]*Rc));Rc*=7;ib[w]=yu(ib[w],Du(zf*Rc));Rc*=7;ib[w]=yu(ib[w],Du(on*Rc));Rc*=783;ib[w]=yu(ib[w],Du(a.A[w]*Rc))}for(Ie=0;!MI(a,Jb,ib);){wt=!1;for(w=1;w<=a.u;++w)Jb[w]!=Ad[w]&&(Ad[w]=Jb[w],wt=!0);if(wt){for(w=1;w<=a.u;++w){ib[w]=uh;for(Aa=1;Aa<=a.A[w];++Aa)ib[w]=Hu(ib[w],Uj[Jb[a.H[w][Aa]]])}Ie=0}else if(0<Ie){for(w=1;w<=a.u;++w)ib[w]=uh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Jb[w]==Jb[Aa]){ib[w]=vh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=uh;for(Aa=1;Aa<=a.A[w];++Aa)tf=a.H[w][Aa],ib[w]=Hu(ib[w],Du(a.c[tf]*a.i[II(a,w,tf)]))}Ie=1}MI(a,Jb,ib);for(w=1;w<=a.u;++w)ib[w]=Du(Ad[w]*a.u+Jb[w])}for(w=1;w<=a.u;++w)Ad[w]=Jb[w];for(Qa=1;Qa<=a.u;++Qa)for(w=1;w<=a.u;++w)if(Ad[w]==Qa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Qa];a.B[w]=a.B[Qa];a.K[w]=a.K[Qa];a.N[w]=a.N[Qa];a.A[w]=a.A[Qa];a.c[Qa]=a.c[0];a.B[Qa]=a.B[0]; +a.K[Qa]=a.K[0];a.N[Qa]=a.N[0];a.A[Qa]=a.A[0];Ad[w]=Ad[Qa];Ad[Qa]=Qa;a.p[0]=a.p[w];a.p[w]=a.p[Qa];a.p[Qa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Qa];a.e[Qa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Qa];a.d[Qa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Qa];a.y[Qa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Jb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Jb[a.I[w]],a.J[w]=Jb[a.J[w]],a.I[w]>a.J[w]&&(be=a.I[w],a.I[w]=a.J[w],a.J[w]=be,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){nn=mn= +a.u;fc=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<mn?(mn=a.I[Aa],nn=a.J[Aa],fc=Aa):a.I[Aa]==mn&&a.J[Aa]<nn&&(nn=a.J[Aa],fc=Aa);be=a.I[w];a.I[w]=a.I[fc];a.I[fc]=be;be=a.J[w];a.J[w]=a.J[fc];a.J[fc]=be;be=a.t[w];a.t[w]=a.t[fc];a.t[fc]=be;be=a.C[w];a.C[w]=a.C[fc];a.C[fc]=be;VJ=a.f[w];a.f[w]=a.f[fc];a.f[fc]=VJ}YF(a);aG(a);SI(a,D);TI(a,v,D)}else{SI(a,D);a.i=y(M,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(M,s,-1,a.u+1,1);Oc=1;a.b[1]=1;for(Y=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Nc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Nc=!1;break}Nc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Oc==a.u)break;c=n[Y--]}else if(1==L)zb[o[1]]=c,c=o[1],a.b[c]=++Oc;else{n[++Y]=c;e=0;for(u=1;u<=L;++u)if(h=II(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=II(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Oc}}zb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(QI,m,-1,a.u+1,2);Ud=y(QI,m,-1,a.u+1,2);f=Oc=Y=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(zb[c]=f);b[++Oc]=c;for(a.b[c]=0;;){L=e=0;tb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Y)break a;Ud[c]=!0;c=n[Y--]}else break}f=c;c=e;1<L&&(n[++Y]=f,Q[e]=!0)}Vd=y(M,s,-1,a.v+1,1);Wd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var XJ=zb,fO=ea,zt,YJ,Kh,Qe,At,Bt,Oa,Vj,Ct;Kh=y(M,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Kh[b[Oa]]=Oa;At=y(QI,m,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)zt=b[Oa],YJ=XJ[zt],Qe=II(a,zt,YJ),0!=Qe&&(VI(a,Qe,Kh,Vd,D),At[Qe]=!0);for(Oa=1;Oa<=a.v;++Oa)At[Oa]||VI(a,Oa,Kh,Vd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Bt=Ct=0;for(Vj=1;Vj<=a.A[Oa];++Vj){Qe=II(a,Oa,a.H[Oa][Vj]);if(5==a.i[Qe])continue a;1==a.t[Qe]&&0!=WI(a,Qe,Oa)&&++Ct;2==a.t[Qe]&&(Bt=a.H[Oa][Vj])}if(0!=Ct)if(0<Bt){var ka=a,$J=Oa,Bf=Kh,bd=Wd,uc=void 0,Wj=void 0,Sc=void 0,Re=void 0,Tc=void 0,sn=void 0,tn=void 0,un=void 0,ce=void 0,cd=void 0,dd=void 0, +Dt=void 0,Xj=void 0,de=void 0,Yj=void 0,Se=void 0,Zj=void 0,Et=void 0,$j=void 0,Te=void 0,aK=void 0,Cf=void 0,bK=void 0,Ft=void 0,ak=void 0,Df=void 0,dd=1,Wj=$J,uc=y(M,s,-1,ka.u+1,1);for(uc[1]=$J;;){Dt=!1;for(cd=1;cd<=ka.A[Wj];++cd)if(Sc=ka.H[Wj][cd],!(Sc==uc[1]||Sc==uc[dd-1]))if(Re=II(ka,Wj,Sc),2==ka.t[Re]&&5!=ka.i[Re]){Wj=uc[++dd]=Sc;Dt=!0;break}if(!Dt)break}if(!(0==dd%2||2>ka.A[uc[dd]]||3<ka.A[uc[dd]])){Df=uc[1];Tc=uc[~~((dd+1)/2)];ce=uc[dd];Cf=Te=Se=de=0;Ft=Et=!1;for(cd=1;cd<=ka.A[Df];++cd)Sc= +ka.H[Df][cd],Re=II(ka,Df,Sc),1!=ka.t[Re]||5==ka.i[Re]||(0==de?de=Sc:Se=Sc);0<Bf[Se]&&Bf[de]>Bf[Se]&&(sn=de,de=Se,Se=sn);Xj=de;0==de&&(Xj=Se,Et=!0);for(cd=1;cd<=ka.A[ce];++cd)Sc=ka.H[ce][cd],Re=II(ka,ce,Sc),1!=ka.t[Re]||5==ka.i[Re]||(0==Te?Te=Sc:Cf=Sc);0<Bf[Cf]&&Bf[Te]>Bf[Cf]&&(sn=Te,Te=Cf,Cf=sn);$j=Te;0==Te&&($j=Cf,Ft=!0);Yj=WI(ka,II(ka,Df,de),Df);Zj=WI(ka,II(ka,Df,Se),Df);aK=WI(ka,II(ka,ce,Te),ce);bK=WI(ka,II(ka,ce,Cf),ce);1<(0>Yj+Zj?-(Yj+Zj):Yj+Zj)||0!=aK||0!=bK?ds(ka.o,"Bad stereoinfo on allene !"): +(tn=ka.K[uc[dd-1]]-ka.K[ce],un=ka.N[uc[dd-1]]-ka.N[ce],ak=Math.sqrt(tn*tn+un*un),0.001>ak&&(ak=0.001),0<(ka.N[$j]-ka.N[uc[dd-1]])*(tn/ak)-(ka.K[$j]-ka.K[uc[dd-1]])*(un/ak)?bd[Tc]=1:bd[Tc]=-1,Et&&(bd[Tc]*=-1),Ft&&(bd[Tc]*=-1),Xj==de&&0>Yj&&(bd[Tc]*=-1),Xj==Se&&0>Zj&&(bd[Tc]*=-1),Bf[Xj]>Bf[$j]&&(bd[Tc]*=-1))}}else b:{var vc=a,wc=Oa,gO=XJ,hO=Kh,iO=r,jO=q,kO=fO,vn=Wd,wn=void 0,ed=void 0,Gt=void 0,Lh=void 0,Ea=void 0,Mh=void 0,Ed=void 0,bk=void 0,ee=void 0,Sb=void 0,ia=void 0,Lb=void 0,Ue=void 0,xn=void 0, +fd=void 0,pa=void 0,yn=void 0,Lb=y(M,s,-1,4,1),xn=y(M,s,-1,4,1),Nh=vc,fe=wc,cK=hO,Ht=gO,dK=iO,eK=jO,lO=kO,Mb=Lb,ck=void 0,gd=void 0,zn=void 0,An=void 0,It=void 0,dk=void 0,dk=-1;0<Ht[fe]&&(Mb[++dk]=Ht[fe]);for(gd=1;gd<=lO;++gd)dK[gd]==fe&&(Mb[++dk]=eK[gd]),eK[gd]==fe&&(Mb[++dk]=dK[gd]);for(gd=dk+1;gd<Nh.A[fe];++gd){It=Nh.u+1;zn=1;c:for(;zn<=Nh.A[fe];++zn){ck=Nh.H[fe][zn];for(An=0;An<gd;++An)if(ck==Mb[An])continue c;cK[ck]<It&&(It=cK[ck],Mb[gd]=ck)}}0==Ht[fe]&&0<Nh.y[fe]?(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]= +Mb[0],Mb[0]=-1):0<Nh.y[fe]&&(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]=-1);for(Ea=bk=Mh=Lh=yn=Ed=Sb=0;4>Ea;++Ea)0>=Lb[Ea]||(wn=II(vc,wc,Lb[Ea]),xn[Ea]=WI(vc,wn,wc),0<xn[Ea]?(++Sb,yn=Lb[Ea],Mh=Lb[Ea]):0>xn[Ea]?(++Ed,Lh=Lb[Ea],Mh=Lb[Ea]):bk=Lb[Ea]);ee=Sb+Ed;pa=y(M,s,-1,4,1);fd=0;if(3==vc.A[wc]){if(1==Sb&&1==Ed||3==ee&&0<Sb&&0<Ed){ds(vc.o,"Error in C3H stereospecification !");break b}Ue=Lb[0];1==ee?Ue=Mh:2==ee&&(Ue=bk);ia=GI(vc,wc,Ue,Lb);pa[0]=Mh;pa[1]=-1;pa[2]=ia[2];pa[3]=ia[1];0<Sb?fd=1:fd=-1}else if(4==vc.A[wc])if(1== +ee)ia=GI(vc,wc,Mh,Lb),pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],0<Sb?fd=1:fd=-1;else{Ue=Lb[0];1<bk&&(Ue=bk);1==Sb?Ue=yn:1==Ed&&(Ue=Lh);ia=GI(vc,wc,Ue,Lb);ed=y(M,s,-1,4,1);for(Ea=0;4>Ea;++Ea)wn=II(vc,wc,ia[Ea]),ed[Ea]=WI(vc,wn,wc);if(4==ee){if(0==Sb||0==Ed){ds(vc.o,"Error in C4 stereospecification !");break b}if(1==Sb||1==Ed)pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],fd=ed[0];else{for(Ea=0;4>Ea;++Ea)-1==ed[Ea]&&(ed[Ea]=0);ee=2}}else if(3==ee)if(3==Sb||3==Ed)pa[0]=ia[0],pa[1]=ia[3],pa[2]= +ia[2],pa[3]=ia[1],0<Sb?fd=-1:fd=1;else{1==Sb?Sb=Gt=1:Ed=Gt=-1;for(Ea=0;4>Ea;++Ea)ed[Ea]==Gt&&(ed[Ea]=0);ee=2}if(2==ee)if(1==Sb&&1==Ed)ia[1]==Lh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Lh&&(ia[2]=ia[3]),pa[0]=yn,pa[1]=Lh,pa[2]=ia[2],pa[3]=ia[1],fd=1;else{if(ed[0]==ed[1]||ed[1]==ed[2]){ds(vc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ed[0]?(pa[0]=ia[0],pa[1]=ia[2],pa[2]=ia[1],pa[3]=ia[3]):(pa[0]=ia[1],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[0]);1<Sb?fd=1:fd=-1}}var $=pa,ek=Lb,pb=void 0;ek[0]==$[1]?(pb= +$[0],$[0]=$[1],$[1]=pb,pb=$[2],$[2]=$[3],$[3]=pb):ek[0]==$[2]?(pb=$[2],$[2]=$[0],$[0]=pb,pb=$[1],$[1]=$[3],$[3]=pb):ek[0]==$[3]&&(pb=$[3],$[3]=$[0],$[0]=pb,pb=$[1],$[1]=$[2],$[2]=pb);ek[1]==$[2]?(pb=$[1],$[1]=$[2],$[2]=pb,pb=$[2],$[2]=$[3],$[3]=pb):ek[1]==$[3]&&(pb=$[1],$[1]=$[3],$[3]=pb,pb=$[2],$[2]=$[3],$[3]=pb);pa[2]==Lb[2]?vn[wc]=1:pa[2]==Lb[3]?vn[wc]=-1:ds(vc.o,"Error in stereoprocessing ! - t30");vn[wc]*=fd}}}$a=new aI;j=y(M,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&($a.b.b+=ua);0<zb[u]&&XI(a,c,zb[c],$a,Vd);var Oh=v[c],Nb=void 0,fk=void 0,Ph=void 0,V=void 0,V=Pc,Nb=!1;0!=a.B[c]&&(Nb=!0);0!=Wd[c]&&(Nb=!0);Ph=-1;for(fk=1;fk<=a.z;++fk)if(a.r[fk][0]==c){Ph=a.r[fk][1];break}-1<Ph&&(Nb=!0);a.o.Ob&&0<a.e[c]&&(Nb=!0,Ph=1);switch(a.c[c]){case 2:V=Bb;break;case 3:Oh?V="c":V=Fb;break;case 4:Oh?(V=Lf,0<a.y[c]&&(Nb=!0)):V=ic;break;case 5:Oh?V="o":V=pc;break;case 7:Oh?(V="p",0<a.y[c]&&(Nb=!0)):V=rc;break;case 8:Oh?V=yg:V=Fc;break;case 13:Oh?V=Cg:V=Hc;Nb=!0;break;case 6:V= +Ic;Nb=!0;break;case 9:V=Ub;break;case 10:V=Kb;break;case 11:V=Eb;break;case 12:V=$b;break;case 1:V=Yb;Nb=!0;break;case 19:V=sc;Nb=!0;break;case 20:V=tc;Nb=!0;break;case 21:V=xc;Nb=!0;break;case 22:V=yc;Nb=!0;break;case 18:Nb=!0,V=a.p[c],(H(V,wa)||H(V,Zc)||H(V,wb))&&(Nb=!1)}Nb&&(V=Qc+V,1==Wd[c]?V+=ub:-1==Wd[c]&&(V+=vb),1==a.y[c]?V+=Yb:1<a.y[c]&&(V+=Yb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<ik(a.B[c])&&(V+=ik(a.B[c]))),-1<Ph&&(V+=lb+Ph),V+=Wc);In($a.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&XI(a,r[E],q[E],$a,Vd),9<E&&($a.b.b+="%"),Hn($a,l+(new S(E)).b);Ud[c]&&($a.b.b+=va)}return $a.b.b}function CG(a){a=new ME(a);YF(a);return a} +function ZF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)bF(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function $F(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&ZF(a,c);0==a.A[d]&&ZF(a,d)} +function RI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=II(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&ZF(a,c)}}}function OI(a){var b;b=a.c.length;a.H=Pt([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function TI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(QI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[II(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(QI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(QI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:PI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(QI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function aF(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(vF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(vF((a.N[b]+a.N[c])/2)))}function SI(a,b){var c;for(c=1;c<=a.v;++c)CF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function AF(a,b){var c;c=(xE(),DE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function PI(a,b){return 2==a.t[b]?!0:!1}function CF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function mG(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Pt([b+5,2]),bI(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function WF(a){var b;a.z=0;a.s=0;DG(a);for(b=1;b<=a.u;++b)a.E=b,mG(a);a.E=0} +function XF(a){var b,c;b=y(YE,m,-1,4,1);ZE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function TE(a,b){var c,d,e,f,g,j,h,n;c=y(YE,m,-1,4,1);ZE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;ZE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function zG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function cG(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&WH(c,Wc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Yb);g=hk(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Bo(c,d+1);try{a.o.z=JD(j,10)}catch(h){if(h=bj(h),A(h,124))a.o.z=0;else throw h;}a.E=b;mG(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Fb)?3:H(d,Bb)?2:H(d,ic)?4:H(d,pc)?5:H(d,rc)?7:H(d,Fc)?8:H(d,Ub)?9:H(d,Kb)?10:H(d,Eb)?11:H(d,$b)?12:H(d,Yb)?1:H(d,Hc)?13:H(d,Ic)?6:H(d,sc)?19:H(d,tc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=HH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=HH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=HH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=HH(c,g++);for(;45==e;)--d,e=HH(c,g++)}a.B[b]=d}}} +function KF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new eE(b);try{for(;b.k=YD(b,b.b),b.k<b.j;)d=IF(JD(aE(b),10)).b,c=e=IF(JD(aE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=bj(f),A(f,124))Fn(f);else throw f;}}function XI(a,b,c,d,e){b=II(a,b,c);5!=a.i[b]&&PI(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),In(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Vc)} +function nG(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,ds(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:ds(a.o,"Stereomarking allowed only on single and double bonds!")} +function VI(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=II(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=II(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=II(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=II(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))ds(a.o,"Not unique E/Z geometry !");else{j=II(a,b,e);f=II(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=II(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function NI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=II(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(PI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function WI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function aG(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=NI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function cF(a){FI(this);this.o=a;this.z=this.v=this.u=0} +function JF(a,b){var c,d,e,f,g,j,h;cF.call(this,a);f=l;j=GF(b);if(null!=j){h=new dE(b,j,!0);for(e=1;4>=e;++e)f=HF(h,j);g=IF(JD(to(f.substr(0,3)),10)).b;c=IF(JD(to(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)oG(this),f=HF(h,j),this.K[e]=(new TH(QH(to(f.substr(0,10))))).b,this.N[e]=-(new TH(QH(to(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=to(f.substr(31,d-31)),cG(this,e,d),62<=f.length&&(f=to(f.substr(60,3)),0<f.length&&(f=IF(JD(f,10)).b,0<f&&(this.E=e,a.z=f,mG(this),this.E=0)));for(e=1;e<=c;++e)vG(this), +f=HF(h,j),this.I[e]=IF(JD(to(f.substr(0,3)),10)).b,this.J[e]=IF(JD(to(f.substr(3,3)),10)).b,g=IF(JD(to(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=IF(JD(to(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);OI(this);zG(this);$E(this);for(YF(this);(h.k=YD(h,h.b),h.k<h.j)&&!(null==(f=aE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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V(g,P(O(Math.round(M))),P(O(Math.round(t))),P(O(Math.round(Y))),P(O(Math.round(r))))}}D=y(fE,m,-1,f.u+1,1);R=y(N,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]= +D[o]/R[o]+n/R[o];xE(g,f.o.n);o=GE(f.o.o);J=y(zt,m,1,f.u+1,0);Y=y(N,s,-1,f.u+1,1);r=y(N,s,-1,f.u+1,1);n=y(HE,m,55,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(DE(2*f.o.C))));for(j=1;j<=f.u;++j)h=IE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=jC(f.o.o,h),n[j]=JE(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<R[j]&&(E=!1),1==R[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,ub=l,f.o.Lb&& 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+E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,R=v,ea.o&&(oE(ea,!1),pE(ea,FE(ea,j,R,5,!0)))),106==f.o.d&&KE(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(RA(),ZA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],nE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(RA(),WA)),V(e,c-1,0,c-1,b-1)):(U(e,gB(HD)),V(e,c-1,0,c-1,b-1),U(e,HD),V(e,c-2,0,c-2,b-1),U(e,ID),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(RA(),bB)),V(e,d,~~(b/2),d+48,~~(b/2)),V(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),V(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new tB(Wb,0,13),a.X=new iC(a.U),null!=a.cb&&(d=jC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(RA(),YA)),xE(e,a.U),yE(e,a.cb,c,b)));zE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function vE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,s,-1,9,1);n=y(N,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=wt(c+a*Math.sin(j)),n[f]=wt(d+a*Math.cos(j));f=e+1;b.o&&(oE(b,!1),pE(b,FE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=wt(c+(a-3)*Math.sin(j)),n[f]=wt(d+(a-3)*Math.cos(j));V(b,h[0],n[0],h[1],n[1]);V(b,h[2],n[2],h[3],n[3]);V(b,h[4],n[4],h[5],n[5])}} +function LE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,HD);GB(d,0,0,b,c);a.pb?(U(d,(RA(),WA)),c=14*(a.Z+a.T),nE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,gB(HD)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,ID),V(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)mE(a,d,b,1),mE(a,d,b,2);a.d=c;zE(a.Vb,a.Rb,0,0)}} +function sE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);V(a,j,q,f,h);V(a,g,q,f,h);j=~~(n/3);V(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);rE(a,b,c+o-j,f,d-4-j-1,e,h)} +function ME(a,b,c){var d,e,f,g,j,h;NE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=OE(b);b=new qD(b,j,!0);e=l;for(d=1;5>=d;++d)e=PE(b,j);d=QE(WC(ao(e.substr(0,3)),10)).b;g=QE(WC(ao(e.substr(3,3)),10)).b;PE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=PE(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new RE(a,f)}eE(a,1,d,1);eE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new RE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",zD(a),!1;null!=a.j&&a.$&&SE(a.$,a.j,!0);null!=a.k&& +a.$&&SE(a.$,a.k,!1);j=TE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new UE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];eE(a,1,j,0)}c&&zD(a);return!0}function Dr(a,b){a.lb=!0;a.K=b}function EE(a,b){100>b&&(!OD[b]&&(OD[b]=new tB(Wb,0,b)),!QD[b]&&tt(QD,b,new iC(OD[b])),a.n=OD[b],a.o=QD[b])} +function Hr(a,b){var c,d;if(0==b)return!1;bE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:jE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;VE(a,WE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Vv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Vv(Zb); +d.b=d.b.d;VE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Mu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Dr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=XE(d),YE(a,d,!1,!0),null!=a.tb&&sD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Mu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Dr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=XE(d),YE(a,d,!1,!0),null!=a.tb&&sD(a.tb,null));break;case 101:a.Mb&&ZE(a.Mb);a.Mb=new $E(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new aF(a):a.Eb.hc.d._?bF(a.Eb.hc.d):cF(a.Eb);break;case 114:a.c&& +ZE(a.c);a.c=new $E(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,dF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=eF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(fE,m,-1,4,1);gE(a.$,d);a.nb=!0;a.$=new UD(a.$);d=wt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;fF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,gF(a.$,a.$.E),a.$.E=0,cE(a)):0<a.$.F&&(a.nb=!0,hF(a.$,a.$.F),a.$.F=0,cE(a));iF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new ZB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new SB(c),YB(j,g),g.d=c,kA(g.e,a);gz(a,j);a.F=j}jF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(ZE(a.p),a.p=null);0==a.$.E&&(a.p=new $E(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,cE(a)),18==a.e&&(d=eo((Er(),Fr).hc.b.hb,ah),kF(a.$,a.$.E,d),cE(a)),iF(a.$))}zD(a);return!0} +function $q(a){var b,c,d;d=YD(a);c=l;if(a.Gb){var e,f,g;g=nt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)eF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(lF(g[1][0],3)+lF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+mF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+mF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new nF(a,a.gb,a.vb)),c=mF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function oF(a,b,c,d){var e;e=c;var f=d,g,j;(g=pF(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=lE(a,!0)),a.x):(!a.w&&(a.w=lE(a,!1)),a.w),jF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=qF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=BE+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",zD(a),!0; +if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",zD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Hr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)gF(a.$,a.$.E),a.$.E=0,cE(a);else{if(106==a.d)return!0;if(108==a.d)rF(a.$,a.$.E,0),cE(a);else if(157==a.d)rF(a.$,a.$.E,1),cE(a);else if(158==a.d)rF(a.$,a.$.E,-1),cE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):cE(a);else if(206<=a.d&&229>=a.d)a.P=2,sF(a.$),cE(a);else if(230==a.d)a.P=3,cE(a);else if(233<=a.d&&262>a.d)tF(a.$,!1),cE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;kF(a.$,a.$.E,eo(a.Eb.f.hc.b.hb,ah));a.$.n=!0;cE(a)}else if(105==a.d)uF(a.$),cE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=eo((Er(),Fr).hc.b.hb,ah),1>d.length&&(d=Pc),kF(a.$,a.$.E, +d)),cE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,sF(a.$),cE(a);else if(0<a.$.F)if(104==a.d)hF(a.$,a.$.F),a.$.F=0,cE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Dr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;gF(d,c);d.b[c]=0}a.$.F=0;cE(a)}else if(201==a.d)vF(a.$,a.$.F),cE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),cE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,cE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,cE(a);else if(206<=a.d&&229>=a.d)a.P=2,sF(a.$),cE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=eo(a.Eb.f.hc.b.hb,ah);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;cE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new kE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(wF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,X(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,sF(a.$)):300<a.d?(wF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=eo((Er(),Fr).hc.b.hb,ah),1>d.length&&(d=Pc),kF(a.$,1,d))):230==a.d?xF(a,null,!0):233<=a.d&&262>a.d?(wF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,tF(a.$,!0)):IC();cE(a)}else e=!1;e&&(iF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,zD(a))}return e} +function yF(a,b,c,d){var e,f;if(a.A||!a.ib||pF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=zF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)gF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],X(b,0),hF(b,e),0<zF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Dr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;X(b,P(O(Math.round(h))));b.j[b.w]=b.u;0<zF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Dr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(qF(b)||pF(b))aE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(fE,m,-1,4,1);gE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;bE(a);a.nb=!0;zD(a);a.Tb=c;a.Ub=d;return!0} +function AF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||pF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((FD(),ND)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;BF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(BF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;bE(a);a.nb=!0;zD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function CF(a){if(a.A)return!0;a.jb&&(a.jb=!1,cE(a));a.lb=!1;a.Q=kh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=zF(b,b.u),6>b.A[c]&&(DF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),gF(b,b.u));b.D=!1;cE(a)}else a:{var b=a.$,e,f;c=zF(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Dr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Dr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=P(O(DE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=P(O(DE((b.N[b.G]+b.N[c])/2))))}}iE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,WE(b),b.b.d=c),cE(a),a.s=!1)}else 5==a.P&&(iE(a.$),cE(a));0<a.P&&(a.E=!1,bE(a),a.nb=!0,iF(a.$),EF(a.$),zD(a),a.P=0,a.i=!1);if(ND&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,bE(a),a.nb=!0,zD(a);return!0}function bE(a){a.mb=!1;a.ob=!1;a.nb=!1} +function BF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,sD(a.sb,L(FF,m,82,[new T(a.f),new T(b)]))} +function GF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Jf)?a.Gb=!1:-1<b.indexOf(hg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Ef)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Nf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,eE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)HF(a.gb[d]),hE(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(Xf)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(od)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++BE;c&&zD(a)} +function zD(a){var 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+UH(r[2],d[2],r[3],d[3]),d=UH(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function X(a,b){var c,d,e,f,g,j,h,n;wF(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=VH(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(fE,m,-1,2,1);WH(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==zF(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Dr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];DF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&vF(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=P(O(DE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=P(O(DE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function tF(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.E=a.u-2,X(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&rF(a,a.E,1),X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,rF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)X(a,0),a.E= +a.u,X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=4,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),c=3;else if(238==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)X(a,0),a.E=a.u,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.E=a.u,a.t[a.v]=3,X(a,0),a.q=!1,c=3;else if(242==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)X(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)X(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)X(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)X(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)X(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)X(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)X(a,0),a.E=a.u,X(a,0),c=2;else if(247==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=3;else if(248==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;X(a,0);e=a.K[a.u];g=a.N[a.u];gF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)wF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)DF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];fF(a);a.E=c+d;X(a,0);o=a.K[a.u];q=a.N[a.u];gF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];DF(a);a.I[a.v]=n;a.J[a.v]=c+d;fF(a);b&&(gF(a,n),hE(a))}c=4}XH(a,c);a.E=a.G;b&& +(a.E=0)} +function WH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function sF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])YH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,YH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Dr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[VH(a,a.E,a.H[a.E][d])],2<d||1!=b){Dr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(fE,m,-1,2,1);WH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)wF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)wF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)wF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)DF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[VH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[VH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(N,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=P(O(DE((a.K[b]+a.K[e])/2))),a.O[c]=P(O(DE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;DF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=P(O(DE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=P(O(DE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(DF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=P(O(DE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(DE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(DF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=P(O(DE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(DE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(gF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&XH(a,j);-1<n&&(a.E=n)} +function YH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)wF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function XH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=zF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function VH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function ZH(a,b,c){var d,e,f,g;e=kh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(eu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)eu(c[d])&&!Tt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Zt(c[d],e)&&(b[d]=g,c[d]=kh,++f);if(f==a.u)break}return g==a.u} +function hE(a){var b,c,d;b=y(fE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{gE(a,b);c=~~(c/2)-P(O(Math.round(b[0])));d=~~(d/2)-P(O(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;iE(a)}} +function gE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function rF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=$H(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Dr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Dr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Dr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Dr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Dr(a.o,"Charge change not possible on the halogen !");break;case 18:Dr(a.o, +"Use X button to change charge on the X atom !")}} +function TE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(N,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&gF(a,c);hE(a);Dr(a.o,"Smaller part(s) removed !");return 1} +function zF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function EF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];iF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),iF(a));4==a.t[d]&&(a.t[d]=1)}} +function UH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function fF(a){var b;aI(a);b=a.t.length;a.L=y(N,s,-1,b,1);a.O=y(N,s,-1,b,1);iE(a);iF(a)} +function wF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,s,-1,c,1),oH(a.c,b,a.c.length),a.c=b,b=y(N,s,-1,c,1),oH(a.B,b,a.B.length),a.B=b,b=y(N,s,-1,c,1),oH(a.y,b,a.y.length),a.y=b,b=y(N,s,-1,c,1),oH(a.e,b,a.e.length),a.e=b,b=y(zt,m,1,c,0),oH(a.d,b,a.d.length),a.d=b,b=y(zt,m,1,c,0),oH(a.p,b,a.p.length),a.p=b,b=y(fE,m,-1,c,1),oH(a.K,b,a.K.length),a.K=b,b=y(fE,m,-1,c,1),oH(a.N,b,a.N.length),a.N=b,b=nt([c,7]),oH(a.H,b,a.H.length),a.H=b,c=y(N,s,-1,c,1),oH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function JE(a,b,c,d,e,f,g){var j;j=P(O(DE(a.K[c]-d/2)));g||(j-=e-d);a=P(O(DE(a.N[c]-~~(f/2))));return new Qz(j-1-b,a-b,e+1+2*b,f+2*b)} +function DF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,s,-1,b,1),oH(a.I,c,a.I.length),a.I=c,c=y(N,s,-1,b,1),oH(a.J,c,a.J.length),a.J=c,c=y(N,s,-1,b,1),oH(a.t,c,a.t.length),a.t=c,c=y(N,s,-1,b,1),oH(a.C,c,a.C.length),a.C=c,c=y(N,s,-1,b,1),oH(a.L,c,a.L.length),a.L=c,c=y(N,s,-1,b,1),oH(a.O,c,a.O.length),a.O=c,b=y(zt,m,1,b,0),oH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function mF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(FD(),aa);j+="JME 2013-10-12 "+new CH+"\n \n";j+=lF(a.u,3)+lF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=JF(0.055999999999999994*(a.K[e]-c),10,4)+JF(0.055999999999999994*(g-a.N[e]),10,4)+JF(0,10,4);h=IE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+lF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=lF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:bI(a,e)&&(g=2),c=lF(a.I[e],3)+lF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=lF(a.J[e],3)+lF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=lF(a.J[e],3)+lF(a.I[e],3)),j+=c+lF(g,3)+lF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+lF(e,4)+lF(a.B[e],4)+aa);return j+"M END\n"} +function LF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,R,ub,Y,M,ea,Cc,bg,zb,Md,Nd,Od,Ya,Dc;r=y(N,s,-1,a.u+10,1);q=y(N,s,-1,a.u+10,1);n=y(N,s,-1,a.u+1,1);o=y(N,s,-1,7,1);zb=y(N,s,-1,a.u+1,1);v=y(cI,m,-1,a.u+1,2);D=y(cI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;TE(a,!0);bg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){bg=!1;break}if(a.o.t&&bg){dI(a);EF(a);eI(a,D);fI(a,v,D);var Gb,pd,ef,$b,ve,qd,rd,kb,bJ,Td,w,ya,Am,Bm,Ns,lf,Oa,Cm,Dm,Gc,Em;Gb=y(N,s,-1,a.u+1,1);pd=y(N,s,-1,a.u+1,1);kb=y(gI,m,-1,a.u+1,3);var Os=a.u,Fm, +nh,Ps,ng,wj,De,mf;wj=y(gI,m,-1,Os+2,3);De=y(N,s,-1,100,1);mf=5;ng=0;De[0]=3;wj[1]=mh;wj[2]=th;Ps=2;if(!(3>Os))for(;mf<De[ng]*De[ng];){nh=0;for(Fm=!0;Fm&&nh<=ng&&mf>=De[nh]*De[nh];)0==mf%De[nh]?Fm=!1:++nh;if(Fm){wj[++Ps]=bu(mf);if(Ps>=Os)break;ng<De.length-1&&(++ng,De[ng]=mf)}mf+=2}for(w=1;w<=a.u;++w){for(ya=Dm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Dm*=a.i[ya]);Cm=a.c[w];18==Cm&&(Em=a.p[w],qd=Em.charCodeAt(0)-65+1,rd=0,1<Em.length&&(rd=Em.charCodeAt(1)-97),0>qd&&(qd=0),0>rd&&(rd=0),Cm=28*qd+rd); +lf=0;-2>a.B[w]?lf=1:-2==a.B[w]?lf=2:-1==a.B[w]?lf=3:1==a.B[w]?lf=4:2==a.B[w]?lf=5:2<a.B[w]&&(lf=6);Gc=1;kb[w]=bu(Dm);Gc*=126;kb[w]=Xt(kb[w],bu(a.y[w]*Gc));Gc*=7;kb[w]=Xt(kb[w],bu(lf*Gc));Gc*=7;kb[w]=Xt(kb[w],bu(Cm*Gc));Gc*=783;kb[w]=Xt(kb[w],bu(a.A[w]*Gc))}for(ve=0;!ZH(a,Gb,kb);){Ns=!1;for(w=1;w<=a.u;++w)Gb[w]!=pd[w]&&(pd[w]=Gb[w],Ns=!0);if(Ns){for(w=1;w<=a.u;++w){kb[w]=lh;for(ya=1;ya<=a.A[w];++ya)kb[w]=fu(kb[w],wj[Gb[a.H[w][ya]]])}ve=0}else if(0<ve){for(w=1;w<=a.u;++w)kb[w]=lh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Gb[w]==Gb[ya]){kb[w]=mh;break a}}else{for(w=1;w<=a.u;++w){kb[w]=lh;for(ya=1;ya<=a.A[w];++ya)ef=a.H[w][ya],kb[w]=fu(kb[w],bu(a.c[ef]*a.i[VH(a,w,ef)]))}ve=1}ZH(a,Gb,kb);for(w=1;w<=a.u;++w)kb[w]=bu(pd[w]*a.u+Gb[w])}for(w=1;w<=a.u;++w)pd[w]=Gb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(pd[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];pd[w]=pd[Oa];pd[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Gb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Gb[a.I[w]],a.J[w]=Gb[a.J[w]],a.I[w]>a.J[w]&&(Td=a.I[w],a.I[w]=a.J[w],a.J[w]=Td,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Bm=Am= +a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Am?(Am=a.I[ya],Bm=a.J[ya],$b=ya):a.I[ya]==Am&&a.J[ya]<Bm&&(Bm=a.J[ya],$b=ya);Td=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Td;Td=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Td;Td=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Td;Td=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Td;bJ=a.f[w];a.f[w]=a.f[$b];a.f[$b]=bJ}fF(a);iF(a);eI(a,D);fI(a,v,D)}else{eI(a,D);a.i=y(N,s,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,s,-1,a.u+1,1);Dc=1;a.b[1]=1;for(Y=0;;){M=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Cc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Cc=!1;break}Cc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++M]=g;if(0==M){if(Dc==a.u)break;c=n[Y--]}else if(1==M)zb[o[1]]=c,c=o[1],a.b[c]=++Dc;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=VH(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=VH(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Dc}}zb=y(N,s,-1,a.u+1,1);b=y(N,s,-1,a.u+1,1);R=y(cI,m,-1,a.u+1,2);Md=y(cI,m,-1,a.u+1,2);f=Dc=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(zb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){M=e=0;ub=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==Y)break a;Md[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,R[e]=!0)}Nd=y(N,s,-1,a.v+1,1);Od=y(N,s,-1,a.u+1,1);if(a.o.Pb){var dJ=zb,dN=ea,Qs,eJ,oh,Ee,Rs,Ss,La,xj,Ts;oh=y(N,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)oh[b[La]]=La;Rs=y(cI,m,-1, +a.v+1,2);for(La=1;La<=a.u;++La)Qs=b[La],eJ=dJ[Qs],Ee=VH(a,Qs,eJ),0!=Ee&&(hI(a,Ee,oh,Nd,D),Rs[Ee]=!0);for(La=1;La<=a.v;++La)Rs[La]||hI(a,La,oh,Nd,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){Ss=Ts=0;for(xj=1;xj<=a.A[La];++xj){Ee=VH(a,La,a.H[La][xj]);if(5==a.i[Ee])continue a;1==a.t[Ee]&&0!=iI(a,Ee,La)&&++Ts;2==a.t[Ee]&&(Ss=a.H[La][xj])}if(0!=Ts)if(0<Ss){var ja=a,gJ=La,nf=oh,Uc=Od,mc=void 0,yj=void 0,Hc=void 0,Fe=void 0,Ic=void 0,Gm=void 0,Hm=void 0,Im=void 0,Ud=void 0,Vc=void 0,Wc=void 0, +Us=void 0,zj=void 0,Vd=void 0,Aj=void 0,Ge=void 0,Bj=void 0,Vs=void 0,Cj=void 0,He=void 0,hJ=void 0,of=void 0,iJ=void 0,Ws=void 0,Dj=void 0,pf=void 0,Wc=1,yj=gJ,mc=y(N,s,-1,ja.u+1,1);for(mc[1]=gJ;;){Us=!1;for(Vc=1;Vc<=ja.A[yj];++Vc)if(Hc=ja.H[yj][Vc],!(Hc==mc[1]||Hc==mc[Wc-1]))if(Fe=VH(ja,yj,Hc),2==ja.t[Fe]&&5!=ja.i[Fe]){yj=mc[++Wc]=Hc;Us=!0;break}if(!Us)break}if(!(0==Wc%2||2>ja.A[mc[Wc]]||3<ja.A[mc[Wc]])){pf=mc[1];Ic=mc[~~((Wc+1)/2)];Ud=mc[Wc];of=He=Ge=Vd=0;Ws=Vs=!1;for(Vc=1;Vc<=ja.A[pf];++Vc)Hc= +ja.H[pf][Vc],Fe=VH(ja,pf,Hc),1!=ja.t[Fe]||5==ja.i[Fe]||(0==Vd?Vd=Hc:Ge=Hc);0<nf[Ge]&&nf[Vd]>nf[Ge]&&(Gm=Vd,Vd=Ge,Ge=Gm);zj=Vd;0==Vd&&(zj=Ge,Vs=!0);for(Vc=1;Vc<=ja.A[Ud];++Vc)Hc=ja.H[Ud][Vc],Fe=VH(ja,Ud,Hc),1!=ja.t[Fe]||5==ja.i[Fe]||(0==He?He=Hc:of=Hc);0<nf[of]&&nf[He]>nf[of]&&(Gm=He,He=of,of=Gm);Cj=He;0==He&&(Cj=of,Ws=!0);Aj=iI(ja,VH(ja,pf,Vd),pf);Bj=iI(ja,VH(ja,pf,Ge),pf);hJ=iI(ja,VH(ja,Ud,He),Ud);iJ=iI(ja,VH(ja,Ud,of),Ud);1<(0>Aj+Bj?-(Aj+Bj):Aj+Bj)||0!=hJ||0!=iJ?Dr(ja.o,"Bad stereoinfo on allene !"): +(Hm=ja.K[mc[Wc-1]]-ja.K[Ud],Im=ja.N[mc[Wc-1]]-ja.N[Ud],Dj=Math.sqrt(Hm*Hm+Im*Im),0.001>Dj&&(Dj=0.001),0<(ja.N[Cj]-ja.N[mc[Wc-1]])*(Hm/Dj)-(ja.K[Cj]-ja.K[mc[Wc-1]])*(Im/Dj)?Uc[Ic]=1:Uc[Ic]=-1,Vs&&(Uc[Ic]*=-1),Ws&&(Uc[Ic]*=-1),zj==Vd&&0>Aj&&(Uc[Ic]*=-1),zj==Ge&&0>Bj&&(Uc[Ic]*=-1),nf[zj]>nf[Cj]&&(Uc[Ic]*=-1))}}else b:{var wb=a,ab=La,Xs=dJ,jJ=oh,kJ=r,lJ=q,eN=dN,Jm=Od,Km=void 0,Xc=void 0,Ys=void 0,ph=void 0,Ba=void 0,qh=void 0,td=void 0,Ej=void 0,Wd=void 0,Pb=void 0,ia=void 0,ga=void 0,Ie=void 0,Lm=void 0, +Yc=void 0,K=void 0,Mm=void 0,ga=y(N,s,-1,4,1),Lm=y(N,s,-1,4,1),Fj=void 0,Zc=void 0,Nm=void 0,Om=void 0,Zs=void 0,Gj=void 0,Gj=-1;0<Xs[ab]&&(ga[++Gj]=Xs[ab]);for(Zc=1;Zc<=eN;++Zc)kJ[Zc]==ab&&(ga[++Gj]=lJ[Zc]),lJ[Zc]==ab&&(ga[++Gj]=kJ[Zc]);for(Zc=Gj+1;Zc<wb.A[ab];++Zc){Zs=wb.u+1;Nm=1;c:for(;Nm<=wb.A[ab];++Nm){Fj=wb.H[ab][Nm];for(Om=0;Om<Zc;++Om)if(Fj==ga[Om])continue c;jJ[Fj]<Zs&&(Zs=jJ[Fj],ga[Zc]=Fj)}}0==Xs[ab]&&0<wb.y[ab]?(ga[3]=ga[2],ga[2]=ga[1],ga[1]=ga[0],ga[0]=-1):0<wb.y[ab]&&(ga[3]=ga[2],ga[2]= +ga[1],ga[1]=-1);for(Ba=Ej=qh=ph=Mm=td=Pb=0;4>Ba;++Ba)0>=ga[Ba]||(Km=VH(wb,ab,ga[Ba]),Lm[Ba]=iI(wb,Km,ab),0<Lm[Ba]?(++Pb,Mm=ga[Ba],qh=ga[Ba]):0>Lm[Ba]?(++td,ph=ga[Ba],qh=ga[Ba]):Ej=ga[Ba]);Wd=Pb+td;K=y(N,s,-1,4,1);Yc=0;if(3==wb.A[ab]){if(1==Pb&&1==td||3==Wd&&0<Pb&&0<td){Dr(wb.o,"Error in C3H stereospecification !");break b}Ie=ga[0];1==Wd?Ie=qh:2==Wd&&(Ie=Ej);ia=TH(wb,ab,Ie,ga);K[0]=qh;K[1]=-1;K[2]=ia[2];K[3]=ia[1];0<Pb?Yc=1:Yc=-1}else if(4==wb.A[ab])if(1==Wd)ia=TH(wb,ab,qh,ga),K[0]=ia[0],K[1]=ia[3], +K[2]=ia[2],K[3]=ia[1],0<Pb?Yc=1:Yc=-1;else{Ie=ga[0];1<Ej&&(Ie=Ej);1==Pb?Ie=Mm:1==td&&(Ie=ph);ia=TH(wb,ab,Ie,ga);Xc=y(N,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Km=VH(wb,ab,ia[Ba]),Xc[Ba]=iI(wb,Km,ab);if(4==Wd){if(0==Pb||0==td){Dr(wb.o,"Error in C4 stereospecification !");break b}if(1==Pb||1==td)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],Yc=Xc[0];else{for(Ba=0;4>Ba;++Ba)-1==Xc[Ba]&&(Xc[Ba]=0);Wd=2}}else if(3==Wd)if(3==Pb||3==td)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],0<Pb?Yc=-1:Yc=1;else{1==Pb?Pb=Ys=1:td= +Ys=-1;for(Ba=0;4>Ba;++Ba)Xc[Ba]==Ys&&(Xc[Ba]=0);Wd=2}if(2==Wd)if(1==Pb&&1==td)ia[1]==ph?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==ph&&(ia[2]=ia[3]),K[0]=Mm,K[1]=ph,K[2]=ia[2],K[3]=ia[1],Yc=1;else{if(Xc[0]==Xc[1]||Xc[1]==Xc[2]){Dr(wb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Xc[0]?(K[0]=ia[0],K[1]=ia[2],K[2]=ia[1],K[3]=ia[3]):(K[0]=ia[1],K[1]=ia[3],K[2]=ia[2],K[3]=ia[0]);1<Pb?Yc=1:Yc=-1}}var rb=void 0;ga[0]==K[1]?(rb=K[0],K[0]=K[1],K[1]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[0]==K[2]?(rb=K[2],K[2]=K[0], +K[0]=rb,rb=K[1],K[1]=K[3],K[3]=rb):ga[0]==K[3]&&(rb=K[3],K[3]=K[0],K[0]=rb,rb=K[1],K[1]=K[2],K[2]=rb);ga[1]==K[2]?(rb=K[1],K[1]=K[2],K[2]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[1]==K[3]&&(rb=K[1],K[1]=K[3],K[3]=rb,rb=K[2],K[2]=K[3],K[3]=rb);K[2]==ga[2]?Jm[ab]=1:K[2]==ga[3]?Jm[ab]=-1:Dr(wb.o,"Error in stereoprocessing ! - t30");Jm[ab]*=Yc}}}Ya=new nH;j=y(N,s,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t];R[c]&&(Ya.b.b+=ua);0<zb[t]&&jI(a,c,zb[c],Ya,Nd);var rh=v[c],Ib=void 0,Hj=void 0, +sh=void 0,W=void 0,W=Pc,Ib=!1;0!=a.B[c]&&(Ib=!0);0!=Od[c]&&(Ib=!0);sh=-1;for(Hj=1;Hj<=a.z;++Hj)if(a.r[Hj][0]==c){sh=a.r[Hj][1];break}-1<sh&&(Ib=!0);a.o.Ob&&0<a.e[c]&&(Ib=!0,sh=1);switch(a.c[c]){case 2:W=Bb;break;case 3:rh?W="c":W=Eb;break;case 4:rh?(W=Ff,0<a.y[c]&&(Ib=!0)):W=fc;break;case 5:rh?W="o":W=nc;break;case 7:rh?(W="p",0<a.y[c]&&(Ib=!0)):W=pc;break;case 8:rh?W=rg:W=Ac;break;case 13:rh?W=ug:W=Ec;Ib=!0;break;case 6:W=Fc;Ib=!0;break;case 9:W=Rb;break;case 10:W=Kb;break;case 11:W=Db;break;case 12:W= +Xb;break;case 1:W=Vb;Ib=!0;break;case 19:W=qc;Ib=!0;break;case 20:W=rc;Ib=!0;break;case 21:W=sc;Ib=!0;break;case 22:W=tc;Ib=!0;break;case 18:Ib=!0,W=a.p[c],(H(W,wa)||H(W,bd)||H(W,vb))&&(Ib=!1)}Ib&&(W=Qc+W,1==Od[c]?W+=tb:-1==Od[c]&&(W+="@@"),1==a.y[c]?W+=Vb:1<a.y[c]&&(W+=Vb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<Vj(a.B[c])&&(W+=Vj(a.B[c]))),-1<sh&&(W+=lb+sh),W+=Tc);sn(Ya.b,W);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&jI(a,r[E],q[E],Ya,Nd),9<E&&(Ya.b.b+="%"),rn(Ya,l+ +(new T(E)).b);Md[c]&&(Ya.b.b+=va)}return Ya.b.b}function KF(a){a=new UD(a);fF(a);return a} +function gF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)jE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function hF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&gF(a,c);0==a.A[d]&&gF(a,d)} +function dI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=VH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&gF(a,c)}}}function aI(a){var b;b=a.c.length;a.H=nt([b,7]);a.A=y(N,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function fI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,s,-1,a.v+1,1);r=y(cI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[VH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(vb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(cI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(cI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:bI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(cI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function iE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=P(O(DE((a.K[b]+a.K[c])/2))),a.O[d]=P(O(DE((a.N[b]+a.N[c])/2)))}function eI(a,b){var c;for(c=1;c<=a.v;++c)KE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function IE(a,b){var c;c=(FD(),LD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function bI(a,b){return 2==a.t[b]?!0:!1}function KE(a,b,c){var d,e,f,g;g=1;a.b=y(N,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function uF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=nt([b+5,2]),oH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function dF(a){var b;a.z=0;a.s=0;LF(a);for(b=1;b<=a.u;++b)a.E=b,uF(a);a.E=0} +function eF(a){var b,c;b=y(fE,m,-1,4,1);gE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function aE(a,b){var c,d,e,f,g,j,h,n;c=y(fE,m,-1,4,1);gE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;gE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function HF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function kF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&hH(c,Tc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Vb);g=Uj(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=bo(c,d+1);try{a.o.z=WC(j,10)}catch(h){if(h=Pi(h),A(h,79))a.o.z=0;else throw h;}a.E=b;uF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Eb)?3:H(d,Bb)?2:H(d,fc)?4:H(d,nc)?5:H(d,pc)?7:H(d,Ac)?8:H(d,Rb)?9:H(d,Kb)?10:H(d,Db)?11:H(d,Xb)?12:H(d,Vb)?1:H(d,Ec)?13:H(d,Fc)?6:H(d,qc)?19:H(d,rc)?20:H(d,sc)?21:H(d,tc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=TG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=TG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=TG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=TG(c,g++);for(;45==e;)--d,e=TG(c,g++)}a.B[b]=d}}} +function SE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new rD(b);try{for(;b.k=kD(b,b.b),b.k<b.j;)d=QE(WC(nD(b),10)).b,c=e=QE(WC(nD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Pi(f),A(f,79))pn(f);else throw f;}}function jI(a,b,c,d,e){b=VH(a,b,c);5!=a.i[b]&&bI(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),sn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Sc)} +function vF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Dr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Dr(a.o,"Stereomarking allowed only on single and double bonds!")} +function hI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=VH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=VH(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=VH(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=VH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))Dr(a.o,"Not unique E/Z geometry !");else{j=VH(a,b,e);f=VH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=VH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function $H(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=VH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(bI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function iI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function iF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=$H(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function kE(a){SH(this);this.o=a;this.z=this.v=this.u=0} +function RE(a,b){var c,d,e,f,g,j,h;kE.call(this,a);f=l;j=OE(b);if(null!=j){h=new qD(b,j,!0);for(e=1;4>=e;++e)f=PE(h,j);g=QE(WC(ao(f.substr(0,3)),10)).b;c=QE(WC(ao(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)wF(this),f=PE(h,j),this.K[e]=(new eH(bH(ao(f.substr(0,10))))).b,this.N[e]=-(new eH(bH(ao(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=ao(f.substr(31,d-31)),kF(this,e,d),62<=f.length&&(f=ao(f.substr(60,3)),0<f.length&&(f=QE(WC(f,10)).b,0<f&&(this.E=e,a.z=f,uF(this),this.E=0)));for(e=1;e<=c;++e)DF(this), +f=PE(h,j),this.I[e]=QE(WC(ao(f.substr(0,3)),10)).b,this.J[e]=QE(WC(ao(f.substr(3,3)),10)).b,g=QE(WC(ao(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=QE(WC(ao(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);aI(this);HF(this);hE(this);for(fF(this);(h.k=kD(h,h.b),h.k<h.j)&&!(null==(f=nD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new pD(f);nD(g);nD(g);j=QE(WC(nD(g),10)).b; +for(e=1;e<=j;++e)c=QE(WC(nD(g),10)).b,this.B[c]=QE(WC(nD(g),10)).b}if(0==f.indexOf("M APO")){g=new pD(f);nD(g);nD(g);j=QE(WC(nD(g),10)).b;for(e=1;e<=j;++e)c=QE(WC(nD(g),10)).b,f=QE(WC(nD(g),10)).b,this.E=c,X(this,0),kF(this,this.u,qc+f),this.E=0}}dI(this);fF(this)}} +function OF(a,b){var c,d,e,f,g;kE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));hH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new pD(b);d=QE(WC(nD(f),10)).b;e=QE(WC(nD(f),10)).b;for(c=1;c<=d;++c)g=nD(f),wF(this),kF(this,this.u,g),this.K[c]=(new eH(bH(nD(f)))).b,this.N[c]=-(new eH(bH(nD(f)))).b;for(c=1;c<=e;++c)if(DF(this),this.I[c]=QE(WC(nD(f),10)).b,this.J[c]=QE(WC(nD(f),10)).b,this.t[c]=QE(WC(nD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;aI(this);HF(this);hE(this)}catch(j){j=Pi(j);if(A(j,79)){j.Ec();this.u=0;return}throw j;}dI(this);fF(this)}} +function UE(a,b,c){var d,e,f;kE.call(this,a);f=y(N,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(wF(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))DF(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;fF(this);hE(this)} +function nF(a,b,c){var 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109:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+a.X-c,f+ -~~(a.X/2),g+a.X-~~(3*c/2),f+~~(a.X/2)+~~(c/2));Z(b,g+a.X-c,f+~~(a.X/2),g+a.X-~~(3*c/2),f+~~(a.X/2)-~~(c/2));break;case 102:Y(b,EA);qB(b,g+3,f+5,a.X-7,a.X-11);Y(b,JA);FF(b,g+3,f+5,a.X-7,a.X-11);break;case 103:Y(b,JD);a.nb&&pB(b,g+1,f+1,a.X,a.X,!1);Y(b,JA);LF(a,b,g,f,"NEW");break;case 106:Y(b,KA);Z(b,g+7,f+7,g+a.X-7,f+a.X-7);Z(b,g+8,f+7,g+a.X-6,f+a.X-7);Z(b,g+7,f+a.X-7,g+a.X-7,f+7);Z(b,g+8,f+a.X-7,g+a.X-6,f+7);Y(b,JA);Z(b,g+c,f+~~(a.X/2),g+12,f+~~(a.X/2));LF(a,b,g+6,f,rc);break;case 104:Y(b,KA);Z(b, -g+7,f+7,g+a.X-7,f+a.X-7);Z(b,g+8,f+7,g+a.X-6,f+a.X-7);Z(b,g+7,f+a.X-7,g+a.X-7,f+7);Z(b,g+8,f+a.X-7,g+a.X-6,f+7);Y(b,JA);break;case 105:a.Hb?(Y(b,OA),Z(b,g+11,f+5,g+9,f+9),Z(b,g+9,f+9,g+4,f+9),Z(b,g+4,f+9,g+8,f+12),Z(b,g+8,f+12,g+6,f+18),Z(b,g+6,f+18,g+11,f+15),Z(b,g+12,f+5,g+14,f+9),Z(b,g+14,f+9,g+19,f+9),Z(b,g+19,f+9,g+15,f+12),Z(b,g+15,f+12,g+17,f+18),Z(b,g+17,f+18,g+12,f+15),Y(b,JA)):LF(a,b,g,f,"123");break;case 113:Y(b,PA);c=a.X-8;e=g+~~((a.X-c)/2);d=f+~~((a.X-c)/2);qB(b,e,d,c,c);Y(b,JA);MF(a, -b,g,f,EA,"i");break;case 201:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)+2);Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)-2);Z(b,g+a.X-c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)-2);break;case 202:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));break;case 203:Z(b,g+c,f+~~(a.X/2)-2,g+a.X-c,f+~~(a.X/2)-2);Z(b,g+c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)+2);break;case 204:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+c,f+~~(a.X/2)-3,g+a.X-c,f+~~(a.X/2)-3);Z(b,g+c,f+~~(a.X/2)+3,g+a.X-c,f+~~(a.X/2)+3);break;case 205:Z(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:NF(a,b,g,f+2,3);break;case 207:NF(a,b,g,f,4);break;case 208:NF(a,b,g,f,5);break;case 209:NF(a,b,g,f,1);break;case 210:NF(a,b,g,f,6);break;case 211:NF(a,b,g,f,7);break;case 212:NF(a,b,g,f,8);break;case 213:LF(a,b,g,f,"FG"),a.E=new FB(g,f)}else c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? -c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=wD[c]&&MF(a,b,g,f,vD[c],wD[c])}function OF(a){var b,c,d;a.ib&&(null==a.I&&(a.I=j),d=a.H.a,c=a.B.b-a.X,b=a.X,Y(d,JD),qB(d,0,0,c,b),a.mb?(Y(d,(DA(),IA)),FF(d,-1,0,c,b-1)):(Y(d,kF),Z(d,0,0,c-1-2,0),Y(d,RA(JD)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),PF(d,a.W),Y(d,(DA(),JA)),-1!=a.I.toLowerCase().indexOf(ge)&&Y(d,KA),QF(d,a.I,10,15),RF(a.Nb,a.H,a.X,a.B.a-a.X))} -function SF(a){var b,c,d,e;if(a.jb){d=a.P.a;c=a.X;b=a.B.a-2*a.X-a.R;Y(d,JD);qB(d,0,0,c,b);a.mb?(Y(d,(DA(),IA)),Z(d,0,b-1,c,b-1),e=rD*(a.X+a.R)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.X-1,e,a.X-1,b-a.X)):(Y(d,kF),Z(d,0,0,0,b-1),Z(d,0,rD*a.X,b-1,rD*a.X),Y(d,RA(JD)),Z(d,c-1,0,c-1,b-1-a.X),Z(d,0,b-1,c-1,b-1));for(b=3;b<=rD+2;++b)EF(a,d,1,b);RF(a.Nb,a.P,0,2*a.X+a.R)}} -function TF(a){var b,c,d,e;if(a.kb){e=a.bb.a;c=a.B.b-a.X;b=a.B.a-3*a.X-a.R;Y(e,a.s);qB(e,0,0,c,b);d=a.cb?(MB(),PB):(MB(),RB);if((MB(),NB)==(MB(),NB))d==PB?e.a=j:e.a=sg;d=new bA(a.db);(e.n=d)&&d&&(e.b='stroke-width="'+d.e+ga);for(d=1;d<=a.sb;++d){var f=a.eb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,G=w=o=m=void 0,A=n=void 0,J=m=q=o=i=void 0,O=m=i=void 0,X=h=o=h=void 0,ca=w=A=void 0,M=ca=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=X=i=O=O=G=X=n=n=O=X=void 0,w=A=1,l= -2,ca=3;f.v&&(BF(f),yF(f.k,1,f.k.sb,0),f.v=!1);1!=f.k.A&&(l*=f.k.A,ca*=f.k.A,i=1,0.7>f.k.A&&(i=1.2),i=I(13*f.k.A*i),f.k.j=new dB(Vb,0,i),f.k.k=new TB((hq(),f.k.j)));f.k.z&&(Y(g,(DA(),JA)),FF(g,0,0,f.k.B.b-1,f.k.B.a-1));if(0!=f.s){if(-1==f.j){m=L(K(Math.round(12*l)));for(i=1;i<=f.s;++i)0<f.d[i]&&7>f.d[i]&&(Y(g,(iF(),mF)[f.d[i]]),h=g,o=I(f.I[i]-m/2),O=I(f.L[i]-m/2),X=M=m,GF(h,!0),HF(h,IF(h,o,O,M,X)));for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],0!=f.d[h]&&f.d[h]==f.d[m]&&(Y(g,(iF(),mF)[f.d[h]]),n=f.I[m]-f.I[h], -A=f.L[m]-f.L[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=3*ca*A,n=3*ca*w,O=v(H,r,-1,4,1),o=v(H,r,-1,4,1),O[0]=I(f.I[h]+q),o[0]=I(f.L[h]-n),O[1]=I(f.I[m]+q),o[1]=I(f.L[m]-n),O[2]=I(f.I[m]-q),o[2]=I(f.L[m]+n),O[3]=I(f.I[h]-q),o[3]=I(f.L[h]+n),m=g,h=O,GF(m,!0),HF(m,UF(m,h,o,4,!0)))}for(i=1;i<=f.t;++i){Y(g,(DA(),JA));h=f.G[i];m=f.H[i];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[m]&&Y(g,(iF(),mF)[f.d[h]]);if(3==f.A[i]||4==f.A[i])o=h,h=m,m=o;X=f.I[h];M=f.L[h];O=f.I[m];o=f.L[m];if(1!=f.r[i]||0!=f.A[i])n=O-X,A=o- -M,w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w;switch(f.r[i]){case 2:10<=f.A[i]&&Y(g,NA);q=l*A;n=l*w;Z(g,L(K(Math.round(X+q))),L(K(Math.round(M-n))),L(K(Math.round(O+q))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(X-q))),L(K(Math.round(M+n))),L(K(Math.round(O-q))),L(K(Math.round(o+n))));Y(g,JA);break;case 3:m=L(K(Math.round(X)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);X=L(K(Math.round(ca*A)));M=L(K(Math.round(ca*w)));Z(g,m+X,h-M,O+X,o-M);Z(g,m-X,h+M,O-X,o+M);break; -case 9:case 0:for(h=0;10>h;++h)G=X-(X-O)/10*h,J=M-(M-o)/10*h,Z(g,L(K(Math.round(G))),L(K(Math.round(J))),L(K(Math.round(G))),L(K(Math.round(J))));PF(g,f.k.j);m=VF(f.k.k);n=f.e[i];h=rb;null!=n&&(h=n);n=UB(f.k.k,h);X=L(K(Math.round((X+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));Y(g,NA);QF(g,h,X,n);Y(g,JA);break;default:if(1==f.A[i]||3==f.A[i])q=ca*A,n=ca*w,J=v(H,r,-1,3,1),G=v(H,r,-1,3,1),J[0]=L(K(Math.round(O+q))),G[0]=L(K(Math.round(o-n))),J[1]=L(K(Math.round(X))),G[1]=L(K(Math.round(M))),J[2]= -L(K(Math.round(O-q))),G[2]=L(K(Math.round(o+n))),m=g,h=J,o=G,GF(m,!0),HF(m,UF(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){q=ca*A;n=ca*w;for(h=0;10>h;++h)G=X-(X-O)/10*h,J=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(G+q*m))),L(K(Math.round(J-n*m))),L(K(Math.round(G-q*m))),L(K(Math.round(J+n*m))))}else Z(g,L(K(Math.round(X))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(zF,k,-1,f.s+1,1);A=v(H,r,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++A[h],++A[m],w[h]=w[h]/ -A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];PF(g,f.k.j);m=VF(f.k.k);M=v(mt,k,1,f.s+1,0);O=v(H,r,-1,f.s+1,1);o=v(H,r,-1,f.s+1,1);l=v(WF,k,53,f.s+1,0);for(i=1;i<=f.s;++i)h=XF(f,i),(null==h||1>h.length)&&(h=xa),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=UB(f.k.k,h),l[i]=YF(f,i,O[i],O[i],m,!1)):(X=w[i]<f.I[i],G=!0,1<A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(X=!0),n=h,J=j,f.k.Eb&&0<f.w[i]&&(J+=Ub, -1<f.w[i]&&(J+=f.w[i])),q=j,0!=f.z[i]&&(1<Qj(f.z[i])&&(q+=Qj(f.z[i])),0<f.z[i]?q+=za:q+=Ca),X||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),M[i]=h,n=UB(f.k.k,n),q=UB(f.k.k,h),O[i]=n,o[i]=q,q=l[i]=YF(f,i,n,q,m,X),X=q.c+2+1,n=q.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(iF(),mF)[f.d[i]]),qB(g,q.c,q.d,q.b,q.a),1==f.j?0!=f.d[i]?Y(g,(iF(),mF)[f.d[i]]):Y(g,(DA(),JA)):Y(g,(iF(),vD)[f.b[i]]),QF(g,h,X,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],q=o[i],X=L(K(vE(f.I[i]-n/2))),n=L(K(vE(f.L[i]+~~(m/2)-1))),Y(g,(DA(),NA)),QF(g, -ba+f.p[h][1],X+q,n);if(0<f.C||0<f.D)if(Y(g,104==f.k.b?(DA(),KA):(DA(),PA)),0<f.C&&106!=f.k.b&&(q=l[f.C],FF(g,q.c,q.d,q.b,q.a)),0<f.D&&(h=f.G[f.D],m=f.H[f.D],n=f.I[m]-f.I[h],A=f.L[m]-f.L[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=(ca+1)*A,n=(ca+1)*w,J=v(H,r,-1,5,1),G=v(H,r,-1,5,1),J[0]=L(K(vE(f.I[h]+q))),J[1]=L(K(vE(f.I[m]+q))),G[0]=L(K(vE(f.L[h]-n))),G[1]=L(K(vE(f.L[m]-n))),J[3]=L(K(vE(f.I[h]-q))),J[2]=L(K(vE(f.I[m]-q))),G[3]=L(K(vE(f.L[h]+n))),G[2]=L(K(vE(f.L[m]+n))),J[4]=J[0],G[4]=G[0],106!= -f.k.b&&(ca=g,i=J,A=G,ca.n&&(GF(ca,!1),HF(ca,UF(ca,i,A,5,!0)))),106==f.k.b&&ZF(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(DA(),KA));for(i=1;i<=f.s;++i)0<f.a[i]&&(q=l[i],FF(g,q.c,q.d,q.b,q.a))}}}a.y||(a.mb?(Y(e,(DA(),IA)),Z(e,c-1,0,c-1,b-1)):(Y(e,RA(JD)),Z(e,c-1,0,c-1,b-1),Y(e,JD),Z(e,c-2,0,c-2,b-1),Y(e,kF),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(DA(),NA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new dB(Vb,0,13),a.V=new TB(a.S),null!=a.ab&&(d=UB(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(DA(),JA)),PF(e,a.S),QF(e,a.ab,c,b)));RF(a.Nb,a.bb,a.X,2*a.X+a.R)}} -function NF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(H,r,-1,9,1);l=v(H,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.n&&(GF(b,!1),HF(b,UF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function $F(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,JD);qB(d,0,0,b,c);a.mb?(Y(d,(DA(),IA)),c=13*(a.X+a.R),FF(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,RA(JD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,kF),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)EF(a,d,b,1),EF(a,d,b,2);a.b=c;RF(a.Nb,a.Kb,0,0)}} -function KF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);JF(a,b,c+m-i,f,d-4-i-1,e,h)} -function aG(a,b){var c,d,e,f,g,i,h;OD(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=bG(b);h=new ZC(b,g,!0);d=j;for(c=1;5>=c;++c)d=cG(h,g);c=rE(GC(Tn(d.substr(0,3)),10)).a;f=rE(GC(Tn(d.substr(3,3)),10)).a;cG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=cG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new dG(a,e)}yF(a,1,c,1);yF(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new dG(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",eD(a),!1;null!=a.f&&a.Y&&zD(a.Y,a.f,!0);null!=a.i&& -a.Y&&zD(a.Y,a.i,!1);g=eG(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new fG(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];yF(a,1,g,0)}eD(a);return!0} -function gG(a,b){var c,d,e,f,g,i,h,l;OD(a);c=f=0;l=new ZC(b,"|>",!0);e=-1<b.indexOf(qb);i=1;g=SC(l);a.sb=0;for(d=1;d<=g;++d)if(h=WC(l),Tn(h),!D(h,eh))if(D(h,qb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new SD(a,h);if(0==a.Y.s)return UD(a,"ERROR - problems in reading/processing molecule !"),sC(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return UD(a,"ERROR - strange reaction - fixing !"),sC(),!1;if(3<i)return UD(a,"ERROR - strange reaction !"),sC(),!1;1<a.sb&&!e&&tD(a,zf);e&&!a.Ab&&tD(a,bg);!e&&a.Ab&& -tD(a,Df);e?(yF(a,1,f,1),yF(a,f+1,c-1,2),yF(a,c,a.sb,3)):yF(a,1,a.sb,0);eD(a);return!0}function vr(a,b){a.ib=!0;a.I=b} -function zr(a,b){var c,d;if(0==b)return!1;wF(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:KD(a);d=a.Z;d.a=d.b;d.b.c=null;hG(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;iG(a,fF(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new Jv("Cannot redo. Index is out of range."); -if(!d.a.c)throw new Jv(Zb);d.a=d.a.c;iG(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=xu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=kc):(vr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=yE(d),AD(a,d,!1),null!=a.qb&&aD(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=xu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=kc):(vr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=yE(d),AD(a,d,!1),null!=a.qb&&aD(a.qb,null));break;case 101:a.Fb&&$E(a.Fb);a.Fb=new jG(1,a);a.b=c;break;case 107:!a.yb?a.yb=new kG(a):a.yb._b.c.$?lG(a.yb._b.c): -HD(a.yb);break;case 113:a.a&&$E(a.a);a.a=new jG(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,uD(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=mG(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(zF,k,-1,4,1);AF(a.Y,d);a.kb=!0;a.Y=new pF(a.Y);d=I(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;TD(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,nG(a.Y,a.Y.C),a.Y.C=0,xF(a)):0<a.Y.D&&(a.kb=!0,oG(a.Y,a.Y.D), -a.Y.D=0,xF(a));pG(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new JB;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new CB(c),IB(i,g),g.c=c,Xz(g.d,a);Vy(a,i);a.D=i}qG(a.D.a,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&($E(a.n),a.n=null);0==a.Y.C&&(a.n=new jG(2,a));a.c= -18;break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,xF(a)),18==a.c&&(d=Zn((wr(),xr)._b.a.gb,Wg),rG(a.Y,a.Y.C,d),xF(a)),pG(a.Y))}eD(a);return!0} -function Sq(a){var b,c,d;d=VD(a);c=j;if(a.Ab){var e,f,g;g=bt([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)mG(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(sG(g[1][0],3)+sG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+tG(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+tG(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new uG(a,a.eb,a.sb)),c=tG(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function vG(a,b,c,d){var e;e=c;var f=d,g,i;(g=wG(b),i=0!=(b.e&2),g||i)?(g=a.Ab?(!a.v&&(a.v=qD(a,!0)),a.v):(!a.u&&(a.u=qD(a,!1)),a.u),qG(g.a,a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=xG(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){e=0;for(b=1;13>=b;++b)if(c<b*(a.X+a.R)){e=b;break}c=0;for(b=1;b<=rD+2;++b)if(d<b*(a.X+a.R)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",eD(a),!0; -if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=zr(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)nG(a.Y,a.Y.C),a.Y.C=0,xF(a);else{if(106==a.b)return!0;if(108==a.b)yG(a.Y,a.Y.C,0),xF(a);else if(157==a.b)yG(a.Y,a.Y.C,1),xF(a);else if(158==a.b)yG(a.Y,a.Y.C,-1),xF(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):xF(a);else if(206<= -a.b&&229>=a.b)a.N=2,zG(a.Y),xF(a);else if(230==a.b)a.N=3,xF(a);else if(233<=a.b&&262>a.b)AG(a.Y,!1),xF(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;rG(a.Y,a.Y.C,Zn(a.yb.e._b.a.gb,Wg));xF(a)}else if(105==a.b)BG(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Zn((wr(),xr)._b.a.gb,Wg),1>d.length&&(d=Oc),rG(a.Y,a.Y.C,d)),xF(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,zG(a.Y),xF(a);else if(0<a.Y.D)if(104==a.b)oG(a.Y,a.Y.D),a.Y.D= -0,xF(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])vr(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;nG(d,c);d.a[c]=0}a.Y.D=0;xF(a)}else if(201==a.b)CG(a.Y,a.Y.D),xF(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),xF(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,xF(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,xF(a);else if(206<= -a.b&&229>=a.b)a.N=2,zG(a.Y),xF(a);else if(107==a.b){if(!a.yb.b)return!0;d=Zn(a.yb.e._b.a.gb,Wg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;xF(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new DF(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(DG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<=a.b&&229>=a.b? -(a.Y.K=c,a.Y.N=d,a.N=2,zG(a.Y)):300<a.b?(DG(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Zn((wr(),xr)._b.a.gb,Wg),1>d.length&&(d=Oc),rG(a.Y,1,d))):230==a.b?yD(a,null):233<=a.b&&262>a.b?(DG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,AG(a.Y,!0)):sC();xF(a)}else e=!1;e&&(pG(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,eD(a))}return e} -function EG(a,b,c,d){var e,f;if(a.y||!a.gb||wG(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=FG(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)nG(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),oG(b,e),0<FG(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){vr(b.k,"You are too focused on chains, enough of it for now !");--b.u;break 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WG(a,b,c,d){var e,f,g,i,h,l,m,o,n;h=v(H,r,-1,4,1);f=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(f*f+g*g);0.001>m&&(m=0.001);n=g/m;e=f/m;l=v(H,r,-1,4,1);for(i=0;4>i;++i)d[i]==c||0>=d[i]||(0==l[1]?l[1]=d[i]:0==l[2]?l[2]=d[i]:0==l[3]&&(l[3]=d[i]));o=v(zF,k,-1,4,1);d=v(zF,k,-1,4,1);for(i=1;3>=i;++i)3==i&&0==l[3]||(f=(a.I[l[i]]-a.I[b])*e+(a.L[l[i]]-a.L[b])*n,g=(a.L[l[i]]-a.L[b])*e-(a.I[l[i]]-a.I[b])*n,m=Math.sqrt(f*f+g*g),0.001>m&&(m=0.001),o[i]=g/m,d[i]=f/m);a=XG(o[1],d[1],o[2],d[2]);0<l[3]?(b= -XG(o[2],d[2],o[3],d[3]),d=XG(o[1],d[1],o[3],d[3]),0<a&&0<b?(h[1]=l[1],h[2]=l[2],h[3]=l[3]):0<d&&0>b?(h[1]=l[1],h[2]=l[3],h[3]=l[2]):0>a&&0<d?(h[1]=l[2],h[2]=l[1],h[3]=l[3]):0<b&&0>d?(h[1]=l[2],h[2]=l[3],h[3]=l[1]):0>d&&0<a?(h[1]=l[3],h[2]=l[1],h[3]=l[2]):0>b&&0>a&&(h[1]=l[3],h[2]=l[2],h[3]=l[1])):0<a?(h[1]=l[1],h[2]=l[2]):(h[1]=l[2],h[2]=l[1]);h[0]=c;return h} -function $(a,b){var c,d,e,f,g,i,h,l;DG(a);switch(a.y[a.C]){case 0:a.I[a.s]=a.I[a.C]+21.65*a.k.A;a.L[a.s]=a.L[a.C]+12.5*a.k.A;break;case 1:c=a.F[a.C][1];d=0;2==a.y[c]&&(a.F[c][1]==a.C?d=a.F[c][2]:d=a.F[c][1]);e=a.I[a.C]-a.I[c];f=a.L[a.C]-a.L[c];i=Math.sqrt(e*e+f*f);0.001>i&&(i=0.001);f/=i;e/=i;h=i+25*a.k.A*Math.cos(1.0471975511965976);l=25*a.k.A*Math.sin(1.0471975511965976);g=YG(a,a.C,c);if(3==a.r[g]||204==a.k.b||1!=a.r[g]&&(203==a.k.b||204==a.k.b)||a.o)h=i+25*a.k.A,l=0;0<d&&0<(a.L[d]-a.L[c])*e-(a.I[d]- -a.I[c])*f&&(l=-l);0<b&&0>l?l=-l:0>b&&0<l&&(l=-l);a.I[a.s]=a.I[c]+h*e-l*f;a.L[a.s]=a.L[c]+l*e+h*f;break;case 2:c=v(zF,k,-1,2,1);ZG(a,a.C,25*a.k.A,c);a.I[a.s]=c[0];a.L[a.s]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.y[a.C]&&!(c=a.F[a.C][g],e=a.I[a.C]-a.I[c],f=a.L[a.C]-a.L[c],i=Math.sqrt(e*e+f*f),0.001>i&&(i=0.001),a.I[a.s]=a.I[a.C]+25*a.k.A*e/i,a.L[a.s]=a.L[a.C]+25*a.k.A*f/i,0==FG(a,a.s)||g==a.y[a.C]);++g);break;default:--a.s;vr(a.k,"Are you trying to draw an hedgehog ?");a.k.N=9;return}a.y[a.s]= -1;++a.y[a.C];IG(a);a.r[a.t]=1;203==a.k.b&&(a.r[a.t]=2);204==a.k.b&&(a.r[a.t]=3);a.G[a.t]=a.C;a.H[a.t]=a.s;201==a.k.b&&CG(a,a.t);a.F[a.s][1]=a.C;a.F[a.C][a.y[a.C]]=a.s;a.J[a.t]=L(K(vE((a.I[a.C]+a.I[a.s])/2)));a.M[a.t]=L(K(vE((a.L[a.C]+a.L[a.s])/2)));a.K=a.I[a.s];a.N=a.L[a.s]} -function AG(a,b){var c;a.E=a.C;c=0;if(233==a.k.b||237==a.k.b||236==a.k.b||239==a.k.b||251==a.k.b||252==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.C=a.s-2,$(a,0),237==a.k.b&&(a.b[a.s]=10,a.b[a.s-1]=10,a.b[a.s-2]=10),236==a.k.b&&(a.b[a.s]=9,a.b[a.s-1]=9,a.b[a.s-2]=9),239==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=5,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),252==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=4,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),251==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s- -2]=5,a.b[a.s-3]=7,a.r[a.t]=2),c=4;else if(244==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.b[a.s]=8,a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=5;else if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&yG(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,yG(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(240==a.k.b)$(a,0),a.C= -a.s,$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=4;else if(260==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=4,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(261==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(241==a.k.b)$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=4;else if(243==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),c=3;else if(238==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]= -3,a.o=!1,c=2;else if(249==a.k.b)$(a,0),a.C=a.s,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=2;else if(250==a.k.b)$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=1;else if(245==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.C=a.s,a.r[a.t]=3,$(a,0),a.o=!1,c=3;else if(242==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]=3,a.b[a.s]=4,a.o=!1,c=2;else if(254==a.k.b)$(a,0),a.b[a.s]=9,c=1;else if(255==a.k.b)$(a,0),a.b[a.s]=10,c=1;else if(256==a.k.b)$(a,0),a.b[a.s]=11,c=1;else if(257==a.k.b)$(a,0),a.b[a.s]=12,c=1;else if(258==a.k.b)$(a,0),a.b[a.s]=4, -c=1;else if(259==a.k.b)$(a,0),a.b[a.s]=5,c=1;else if(246==a.k.b)$(a,0),a.C=a.s,$(a,0),c=2;else if(247==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=3;else if(248==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=4;else if(253==a.k.b){var d,e,f,g,i,h,l,m,o,n,q;if(a.k.Jb){c=0;m=a.k.Jb;for(l=1;l<=m.x;++l)d=m.p[l][0],1==m.p[l][1]&&(c=d);d=a.s;l=a.C;$(a,0);e=a.I[a.s];g=a.L[a.s];nG(a,a.s);e=a.I[l]-e;g=a.L[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.s;++h)DG(a),a.b[a.s]=m.b[h],a.z[a.s]=m.z[h], -a.w[a.s]=m.w[h],a.I[a.s]=m.I[h],a.L[a.s]=m.L[h];for(h=1;h<=m.t;++h)IG(a),a.G[a.t]=m.G[h]+d,a.H[a.t]=m.H[h]+d,a.r[a.t]=m.r[h];TD(a);a.C=c+d;$(a,0);m=a.I[a.s];n=a.L[a.s];nG(a,a.s);f=a.I[c+d]-m;i=a.L[c+d]-n;h=Math.sqrt(f*f+i*i);i/=h;f/=h;for(h=d+1;h<=a.s;++h)a.I[h]-=m,a.L[h]-=n,o=a.I[h]*f+a.L[h]*i,q=a.L[h]*f-a.I[h]*i,a.I[h]=o,a.L[h]=q,o=-a.I[h]*e+a.L[h]*g,q=-a.L[h]*e-a.I[h]*g,a.I[h]=o,a.L[h]=q,a.I[h]+=a.I[l],a.L[h]+=a.L[l];IG(a);a.G[a.t]=l;a.H[a.t]=c+d;TD(a);b&&(nG(a,l),BF(a))}c=4}$G(a,c);a.C=a.E;b&& -(a.C=0)} -function ZG(a,b,c,d){var e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function zG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])aH(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,aH(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){vr(a.k,"ERROR - cannot add aromatic spiro ring !");a.k.N=9; -return}for(d=1;d<=a.y[a.C];++d)if(b=a.r[YG(a,a.C,a.F[a.C][d])],2<d||1!=b){vr(a.k,"ERROR - spiro ring not possible here !");a.k.N=9;return}b=v(zF,k,-1,2,1);ZG(a,a.C,h,b);e=a.I[a.C]-b[0];g=a.L[a.C]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)DG(a),o=f*d+1.5707963267948966,a.I[a.s]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.D){b=a.G[a.D];c=a.H[a.D];d=0;2==a.y[b]?a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]:2==a.y[c]&&(a.F[c][1]!= -b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(q=-q,m=0);n=a.I[b]+o*e-q*g;q=a.L[b]+q*e+o*g;for(d=1;d<=i;++d)DG(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)DG(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)IG(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[YG(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[YG(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(H,r,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=L(K(vE((a.I[b]+a.I[e])/2))),a.M[c]=L(K(vE((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;IG(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=L(K(vE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=L(K(vE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(IG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=L(K(vE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(vE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(IG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=L(K(vE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(vE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(nG(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&$G(a,i);-1<l&&(a.C=l)} -function aH(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)DG(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function $G(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=FG(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function YG(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function bH(a,b,c){var d,e,f,g;e=gh;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Ot(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Ot(c[d])&&!Ct(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)It(c[d],e)&&(b[d]=g,c[d]=gh,++f);if(f==a.s)break}return g==a.s} -function BF(a){var b,c,d;b=v(zF,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{AF(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;CF(a)}} -function AF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function yG(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=cH(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&vr(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?vr(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?vr(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?vr(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:vr(a.k,"Charge change not possible on the halogen !");break;case 18:vr(a.k, -"Use X button to change charge on the X atom !")}} -function eG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(H,r,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,r,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&nG(a,c);BF(a);vr(a.k,"Smaller part(s) removed !");return 1} -function FG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function JG(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];pG(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),pG(a));4==a.r[d]&&(a.r[d]=1)}} -function XG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function TD(a){var b;dH(a);b=a.r.length;a.J=v(H,r,-1,b,1);a.M=v(H,r,-1,b,1);CF(a);pG(a)} -function DG(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(H,r,-1,c,1),FE(a.b,b,a.b.length),a.b=b,b=v(H,r,-1,c,1),FE(a.z,b,a.z.length),a.z=b,b=v(H,r,-1,c,1),FE(a.w,b,a.w.length),a.w=b,b=v(H,r,-1,c,1),FE(a.d,b,a.d.length),a.d=b,b=v(mt,k,1,c,0),FE(a.c,b,a.c.length),a.c=b,b=v(mt,k,1,c,0),FE(a.n,b,a.n.length),a.n=b,b=v(zF,k,-1,c,1),FE(a.I,b,a.I.length),a.I=b,b=v(zF,k,-1,c,1),FE(a.L,b,a.L.length),a.L=b,b=bt([c,7]),FE(a.F,b,a.F.length),a.F=b,c=v(H,r,-1,c,1),FE(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function YF(a,b,c,d,e,f){var g;g=L(K(vE(a.I[b]-c/2)));f||(g-=d-c);a=L(K(vE(a.L[b]-~~(e/2))));return new Ez(g-1-2,a-2,d+1+4,e+4)} -function IG(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(H,r,-1,b,1),FE(a.G,c,a.G.length),a.G=c,c=v(H,r,-1,b,1),FE(a.H,c,a.H.length),a.H=c,c=v(H,r,-1,b,1),FE(a.r,c,a.r.length),a.r=c,c=v(H,r,-1,b,1),FE(a.A,c,a.A.length),a.A=c,c=v(H,r,-1,b,1),FE(a.J,c,a.J.length),a.J=c,c=v(H,r,-1,b,1),FE(a.M,c,a.M.length),a.M=c,b=v(mt,k,1,b,0),FE(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function tG(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(iF(),aa);i+="JME 2013-04-10 "+new TE+"\n \n";i+=sG(a.s,3)+sG(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=LG(0.055999999999999994*(a.I[e]-c),10,4)+LG(0.055999999999999994*(g-a.L[e]),10,4)+LG(0,10,4);h=XF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+sG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=sG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:eH(a,e)&&(g=2),c=sG(a.G[e],3)+sG(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=sG(a.H[e],3)+sG(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=sG(a.H[e],3)+sG(a.G[e],3)),i+=c+sG(g,3)+sG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+sG(e,4)+sG(a.z[e],4)+aa);return i+"M END\n"} -function MG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,X,ca,M,fc,Ac,Tf,ub,Jd,Kd,Ld,kb,Bc;o=v(H,r,-1,a.s+10,1);n=v(H,r,-1,a.s+10,1);l=v(H,r,-1,a.s+1,1);m=v(H,r,-1,7,1);ub=v(H,r,-1,a.s+1,1);w=v(fH,k,-1,a.s+1,2);G=v(fH,k,-1,a.t+1,2);fc=0;if(0==a.s)return j;eG(a,!0);Tf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Tf=!1;break}if(a.k.r&&Tf){gH(a);JG(a);hH(a,G);iH(a,w,G);var Ab,nd,Xe,Yb,re,od,pd,eb,aI,Nd,t,wa,Dm,Em,ws,df,La,Fm,Gm,Ec,Hm;Ab=v(H,r,-1,a.s+1,1);nd=v(H,r,-1,a.s+1,1);eb=v(jH,k,-1,a.s+1,3);var xs=a.s,Im, -kh,ys,eg,uj,ye,ef;uj=v(jH,k,-1,xs+2,3);ye=v(H,r,-1,100,1);ef=5;eg=0;ye[0]=3;uj[1]=ih;uj[2]=jh;ys=2;if(!(3>xs))for(;ef<ye[eg]*ye[eg];){kh=0;for(Im=!0;Im&&kh<=eg&&ef>=ye[kh]*ye[kh];)0==ef%ye[kh]?Im=!1:++kh;if(Im){uj[++ys]=Lt(ef);if(ys>=xs)break;eg<ye.length-1&&(++eg,ye[eg]=ef)}ef+=2}for(t=1;t<=a.s;++t){for(wa=Gm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(Gm*=a.f[wa]);Fm=a.b[t];18==Fm&&(Hm=a.n[t],od=Hm.charCodeAt(0)-65+1,pd=0,1<Hm.length&&(pd=Hm.charCodeAt(1)-97),0>od&&(od=0),0>pd&&(pd=0),Fm=28*od+pd); -df=0;-2>a.z[t]?df=1:-2==a.z[t]?df=2:-1==a.z[t]?df=3:1==a.z[t]?df=4:2==a.z[t]?df=5:2<a.z[t]&&(df=6);Ec=1;eb[t]=Lt(Gm);Ec*=126;eb[t]=Gt(eb[t],Lt(a.w[t]*Ec));Ec*=7;eb[t]=Gt(eb[t],Lt(df*Ec));Ec*=7;eb[t]=Gt(eb[t],Lt(Fm*Ec));Ec*=783;eb[t]=Gt(eb[t],Lt(a.y[t]*Ec))}for(re=0;!bH(a,Ab,eb);){ws=!1;for(t=1;t<=a.s;++t)Ab[t]!=nd[t]&&(nd[t]=Ab[t],ws=!0);if(ws){for(t=1;t<=a.s;++t){eb[t]=hh;for(wa=1;wa<=a.y[t];++wa)eb[t]=Pt(eb[t],uj[Ab[a.F[t][wa]]])}re=0}else if(0<re){for(t=1;t<=a.s;++t)eb[t]=hh;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Ab[t]==Ab[wa]){eb[t]=ih;break a}}else{for(t=1;t<=a.s;++t){eb[t]=hh;for(wa=1;wa<=a.y[t];++wa)Xe=a.F[t][wa],eb[t]=Pt(eb[t],Lt(a.b[Xe]*a.f[YG(a,t,Xe)]))}re=1}bH(a,Ab,eb);for(t=1;t<=a.s;++t)eb[t]=Lt(nd[t]*a.s+Ab[t])}for(t=1;t<=a.s;++t)nd[t]=Ab[t];for(La=1;La<=a.s;++La)for(t=1;t<=a.s;++t)if(nd[t]==La){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[La];a.z[t]=a.z[La];a.I[t]=a.I[La];a.L[t]=a.L[La];a.y[t]=a.y[La];a.b[La]=a.b[0];a.z[La]=a.z[0]; -a.I[La]=a.I[0];a.L[La]=a.L[0];a.y[La]=a.y[0];nd[t]=nd[La];nd[La]=La;a.n[0]=a.n[t];a.n[t]=a.n[La];a.n[La]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[La];a.d[La]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[La];a.c[La]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[La];a.w[La]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Ab[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Ab[a.G[t]],a.H[t]=Ab[a.H[t]],a.G[t]>a.H[t]&&(Nd=a.G[t],a.G[t]=a.H[t],a.H[t]=Nd,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){Em=Dm= -a.s;Yb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<Dm?(Dm=a.G[wa],Em=a.H[wa],Yb=wa):a.G[wa]==Dm&&a.H[wa]<Em&&(Em=a.H[wa],Yb=wa);Nd=a.G[t];a.G[t]=a.G[Yb];a.G[Yb]=Nd;Nd=a.H[t];a.H[t]=a.H[Yb];a.H[Yb]=Nd;Nd=a.r[t];a.r[t]=a.r[Yb];a.r[Yb]=Nd;Nd=a.A[t];a.A[t]=a.A[Yb];a.A[Yb]=Nd;aI=a.e[t];a.e[t]=a.e[Yb];a.e[Yb]=aI}TD(a);pG(a);hH(a,G);iH(a,w,G)}else{hH(a,G);a.f=v(H,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)a.f[q]=a.r[q]}c=1;a.a=v(H,r,-1,a.s+1,1);Bc=1;a.a[1]=1;for(ca=0;;){M=0;for(q=1;q<=a.y[c];++q)if(g=a.F[c][q],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=ub[c]){Ac=!0;for(J=1;J<=fc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Ac=!1;break}Ac&&(++fc,o[fc]=c,n[fc]=g)}}else m[++M]=g;if(0==M){if(Bc==a.s)break;c=l[ca--]}else if(1==M)ub[m[1]]=c,c=m[1],a.a[c]=++Bc;else{l[++ca]=c;e=0;for(q=1;q<=M;++q)if(h=YG(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=YG(a,m[q],c),2==a.f[h]||3==a.f[h]){e=m[q];break}0==e&&(e=m[1]);ub[e]=c;c=e;a.a[e]=++Bc}}ub=v(H,r,-1,a.s+1,1);b=v(H,r,-1,a.s+1,1);O=v(fH,k,-1,a.s+1,2);Jd=v(fH,k,-1,a.s+1,2);f=Bc=ca=0; -for(q=1;q<=a.s;++q)if(1==a.a[q]){c=q;break}a:for(;;){0<f&&(ub[c]=f);b[++Bc]=c;for(a.a[c]=0;;){M=e=0;X=a.s+1;q=1;b:for(;q<=a.y[c];++q){g=a.F[c][q];for(A=1;A<=fc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.a[g]&&(++M,a.a[g]<X&&(e=g,X=a.a[g]))}if(0==e){if(0==ca)break a;Jd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Kd=v(H,r,-1,a.t+1,1);Ld=v(H,r,-1,a.s+1,1);if(a.k.Ib){var cI=ub,eM=fc,zs,dI,lh,ze,As,Bs,Ka,vj,Cs;lh=v(H,r,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)lh[b[Ka]]=Ka;As=v(fH, -k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)zs=b[Ka],dI=cI[zs],ze=YG(a,zs,dI),0!=ze&&(kH(a,ze,lh,Kd,G),As[ze]=!0);for(Ka=1;Ka<=a.t;++Ka)As[Ka]||kH(a,Ka,lh,Kd,G);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){Bs=Cs=0;for(vj=1;vj<=a.y[Ka];++vj){ze=YG(a,Ka,a.F[Ka][vj]);if(5==a.f[ze])continue a;1==a.r[ze]&&0!=lH(a,ze,Ka)&&++Cs;2==a.r[ze]&&(Bs=a.F[Ka][vj])}if(0!=Cs)if(0<Bs){var ha=a,fI=Ka,ff=lh,Rc=Ld,hc=void 0,wj=void 0,Fc=void 0,Ae=void 0,Gc=void 0,Jm=void 0,Km=void 0,Lm=void 0,Od=void 0,Sc=void 0,Tc=void 0, -Ds=void 0,xj=void 0,Pd=void 0,yj=void 0,Be=void 0,zj=void 0,Es=void 0,Aj=void 0,Ce=void 0,gI=void 0,gf=void 0,hI=void 0,Fs=void 0,Bj=void 0,hf=void 0,Tc=1,wj=fI,hc=v(H,r,-1,ha.s+1,1);for(hc[1]=fI;;){Ds=!1;for(Sc=1;Sc<=ha.y[wj];++Sc)if(Fc=ha.F[wj][Sc],!(Fc==hc[1]||Fc==hc[Tc-1]))if(Ae=YG(ha,wj,Fc),2==ha.r[Ae]&&5!=ha.f[Ae]){wj=hc[++Tc]=Fc;Ds=!0;break}if(!Ds)break}if(!(0==Tc%2||2>ha.y[hc[Tc]]||3<ha.y[hc[Tc]])){hf=hc[1];Gc=hc[~~((Tc+1)/2)];Od=hc[Tc];gf=Ce=Be=Pd=0;Fs=Es=!1;for(Sc=1;Sc<=ha.y[hf];++Sc)Fc= -ha.F[hf][Sc],Ae=YG(ha,hf,Fc),1!=ha.r[Ae]||5==ha.f[Ae]||(0==Pd?Pd=Fc:Be=Fc);0<ff[Be]&&ff[Pd]>ff[Be]&&(Jm=Pd,Pd=Be,Be=Jm);xj=Pd;0==Pd&&(xj=Be,Es=!0);for(Sc=1;Sc<=ha.y[Od];++Sc)Fc=ha.F[Od][Sc],Ae=YG(ha,Od,Fc),1!=ha.r[Ae]||5==ha.f[Ae]||(0==Ce?Ce=Fc:gf=Fc);0<ff[gf]&&ff[Ce]>ff[gf]&&(Jm=Ce,Ce=gf,gf=Jm);Aj=Ce;0==Ce&&(Aj=gf,Fs=!0);yj=lH(ha,YG(ha,hf,Pd),hf);zj=lH(ha,YG(ha,hf,Be),hf);gI=lH(ha,YG(ha,Od,Ce),Od);hI=lH(ha,YG(ha,Od,gf),Od);1<(0>yj+zj?-(yj+zj):yj+zj)||0!=gI||0!=hI?vr(ha.k,"Bad stereoinfo on allene !"): -(Km=ha.I[hc[Tc-1]]-ha.I[Od],Lm=ha.L[hc[Tc-1]]-ha.L[Od],Bj=Math.sqrt(Km*Km+Lm*Lm),0.001>Bj&&(Bj=0.001),0<(ha.L[Aj]-ha.L[hc[Tc-1]])*(Km/Bj)-(ha.I[Aj]-ha.I[hc[Tc-1]])*(Lm/Bj)?Rc[Gc]=1:Rc[Gc]=-1,Es&&(Rc[Gc]*=-1),Fs&&(Rc[Gc]*=-1),xj==Pd&&0>yj&&(Rc[Gc]*=-1),xj==Be&&0>zj&&(Rc[Gc]*=-1),ff[xj]>ff[Aj]&&(Rc[Gc]*=-1))}}else b:{var ic=a,jc=Ka,fM=cI,gM=lh,hM=o,iM=n,jM=eM,Mm=Ld,Nm=void 0,Uc=void 0,Gs=void 0,mh=void 0,ya=void 0,nh=void 0,rd=void 0,Cj=void 0,Qd=void 0,Nb=void 0,ea=void 0,Cb=void 0,De=void 0,Om=void 0, -Vc=void 0,ma=void 0,Pm=void 0,Cb=v(H,r,-1,4,1),Om=v(H,r,-1,4,1),oh=ic,Rd=jc,iI=gM,Hs=fM,jI=hM,kI=iM,kM=jM,Db=Cb,Dj=void 0,Wc=void 0,Qm=void 0,Rm=void 0,Is=void 0,Ej=void 0,Ej=-1;0<Hs[Rd]&&(Db[++Ej]=Hs[Rd]);for(Wc=1;Wc<=kM;++Wc)jI[Wc]==Rd&&(Db[++Ej]=kI[Wc]),kI[Wc]==Rd&&(Db[++Ej]=jI[Wc]);for(Wc=Ej+1;Wc<oh.y[Rd];++Wc){Is=oh.s+1;Qm=1;c:for(;Qm<=oh.y[Rd];++Qm){Dj=oh.F[Rd][Qm];for(Rm=0;Rm<Wc;++Rm)if(Dj==Db[Rm])continue c;iI[Dj]<Is&&(Is=iI[Dj],Db[Wc]=Dj)}}0==Hs[Rd]&&0<oh.w[Rd]?(Db[3]=Db[2],Db[2]=Db[1],Db[1]= -Db[0],Db[0]=-1):0<oh.w[Rd]&&(Db[3]=Db[2],Db[2]=Db[1],Db[1]=-1);for(ya=Cj=nh=mh=Pm=rd=Nb=0;4>ya;++ya)0>=Cb[ya]||(Nm=YG(ic,jc,Cb[ya]),Om[ya]=lH(ic,Nm,jc),0<Om[ya]?(++Nb,Pm=Cb[ya],nh=Cb[ya]):0>Om[ya]?(++rd,mh=Cb[ya],nh=Cb[ya]):Cj=Cb[ya]);Qd=Nb+rd;ma=v(H,r,-1,4,1);Vc=0;if(3==ic.y[jc]){if(1==Nb&&1==rd||3==Qd&&0<Nb&&0<rd){vr(ic.k,"Error in C3H stereospecification !");break b}De=Cb[0];1==Qd?De=nh:2==Qd&&(De=Cj);ea=WG(ic,jc,De,Cb);ma[0]=nh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Nb?Vc=1:Vc=-1}else if(4==ic.y[jc])if(1== -Qd)ea=WG(ic,jc,nh,Cb),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Nb?Vc=1:Vc=-1;else{De=Cb[0];1<Cj&&(De=Cj);1==Nb?De=Pm:1==rd&&(De=mh);ea=WG(ic,jc,De,Cb);Uc=v(H,r,-1,4,1);for(ya=0;4>ya;++ya)Nm=YG(ic,jc,ea[ya]),Uc[ya]=lH(ic,Nm,jc);if(4==Qd){if(0==Nb||0==rd){vr(ic.k,"Error in C4 stereospecification !");break b}if(1==Nb||1==rd)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],Vc=Uc[0];else{for(ya=0;4>ya;++ya)-1==Uc[ya]&&(Uc[ya]=0);Qd=2}}else if(3==Qd)if(3==Nb||3==rd)ma[0]=ea[0],ma[1]=ea[3],ma[2]= -ea[2],ma[3]=ea[1],0<Nb?Vc=-1:Vc=1;else{1==Nb?Nb=Gs=1:rd=Gs=-1;for(ya=0;4>ya;++ya)Uc[ya]==Gs&&(Uc[ya]=0);Qd=2}if(2==Qd)if(1==Nb&&1==rd)ea[1]==mh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==mh&&(ea[2]=ea[3]),ma[0]=Pm,ma[1]=mh,ma[2]=ea[2],ma[3]=ea[1],Vc=1;else{if(Uc[0]==Uc[1]||Uc[1]==Uc[2]){vr(ic.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Uc[0]?(ma[0]=ea[0],ma[1]=ea[2],ma[2]=ea[1],ma[3]=ea[3]):(ma[0]=ea[1],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[0]);1<Nb?Vc=1:Vc=-1}}var V=ma,Fj=Cb,mb=void 0;Fj[0]==V[1]?(mb= -V[0],V[0]=V[1],V[1]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Fj[0]==V[2]?(mb=V[2],V[2]=V[0],V[0]=mb,mb=V[1],V[1]=V[3],V[3]=mb):Fj[0]==V[3]&&(mb=V[3],V[3]=V[0],V[0]=mb,mb=V[1],V[1]=V[2],V[2]=mb);Fj[1]==V[2]?(mb=V[1],V[1]=V[2],V[2]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Fj[1]==V[3]&&(mb=V[1],V[1]=V[3],V[3]=mb,mb=V[2],V[2]=V[3],V[3]=mb);ma[2]==Cb[2]?Mm[jc]=1:ma[2]==Cb[3]?Mm[jc]=-1:vr(ic.k,"Error in stereoprocessing ! - t30");Mm[jc]*=Vc}}}kb=new EE;i=v(H,r,-1,a.s+1,1);for(q=1;q<=a.s;++q)i[b[q]]=q;for(q=1;q<=a.s;++q){c=b[q]; -O[c]&&hn(kb.a,ua);0<ub[q]&&mH(a,c,ub[c],kb,Kd);var ph=w[c],Eb=void 0,Gj=void 0,qh=void 0,S=void 0,S=Oc,Eb=!1;0!=a.z[c]&&(Eb=!0);0!=Ld[c]&&(Eb=!0);qh=-1;for(Gj=1;Gj<=a.x;++Gj)if(a.p[Gj][0]==c){qh=a.p[Gj][1];break}-1<qh&&(Eb=!0);a.k.Hb&&0<a.d[c]&&(Eb=!0,qh=1);switch(a.b[c]){case 2:S=yb;break;case 3:ph?S="c":S=Fb;break;case 4:ph?(S=Af,0<a.w[c]&&(Eb=!0)):S=dc;break;case 5:ph?S="o":S=oc;break;case 7:ph?(S="p",0<a.w[c]&&(Eb=!0)):S=qc;break;case 8:ph?S=lg:S=Dc;break;case 13:ph?S=og:S=Ic;Eb=!0;break;case 6:S= -Jc;Eb=!0;break;case 9:S=Qb;break;case 10:S=Jb;break;case 11:S=Bb;break;case 12:S=Wb;break;case 1:S=Ub;Eb=!0;break;case 19:S=rc;Eb=!0;break;case 20:S=sc;Eb=!0;break;case 21:S=tc;Eb=!0;break;case 22:S=uc;Eb=!0;break;case 18:Eb=!0,S=a.n[c],(D(S,xa)||D(S,Zc)||D(S,tb))&&(Eb=!1)}Eb&&(S=Pc+S,1==Ld[c]?S+=sb:-1==Ld[c]&&(S+="@@"),1==a.w[c]?S+=Ub:1<a.w[c]&&(S+=Ub+a.w[c]),0!=a.z[c]&&(0<a.z[c]?S+=za:S+=Ca,1<Qj(a.z[c])&&(S+=Qj(a.z[c]))),-1<qh&&(S+=jb+qh),S+=Xc);hn(kb.a,S);for(A=1;A<=fc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&mH(a,o[A],n[A],kb,Kd),9<A&&hn(kb.a,"%"),jn(kb,j+(new R(A)).a);Jd[c]&&hn(kb.a,va)}return Xn(kb.a)} -function nG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)KD(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function oG(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&nG(a,c);0==a.y[d]&&nG(a,d)} -function gH(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=YG(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&nG(a,c)}}}function dH(a){var b;b=a.b.length;a.F=bt([b,7]);a.y=v(H,r,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function iH(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(H,r,-1,a.t+1,1);o=v(fH,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[YG(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:eH(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(fH,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function CF(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=L(K(vE((a.I[b]+a.I[c])/2))),a.M[d]=L(K(vE((a.L[b]+a.L[c])/2)))}function hH(a,b){var c;for(c=1;c<=a.t;++c)ZF(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function XF(a,b){var c;c=(iF(),wD)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function eH(a,b){return 2==a.r[b]?!0:!1}function ZF(a,b,c){var d,e,f,g;g=1;a.a=v(H,r,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function BG(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=bt([b+5,2]),FE(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function uD(a){var b;a.x=0;a.q=0;MG(a);for(b=1;b<=a.s;++b)a.C=b,BG(a);a.C=0} -function mG(a){var b,c;b=v(zF,k,-1,4,1);AF(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function vF(a,b){var c,d,e,f,g,i,h,l;c=v(zF,k,-1,4,1);AF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;AF(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function KG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function rG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Pc)&&xE(c,Xc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(jb);e=c.indexOf(Ub);g=Pj(c.indexOf(za),c.indexOf(Ca));if(-1<d){i=Dv(c,d+1);try{a.k.x=GC(i,10)}catch(h){if(h=Ji(h),y(h,74))a.k.x=0;else throw h;}a.C=b;BG(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=D(d,Fb)?3:D(d,yb)?2:D(d,dc)?4:D(d,oc)?5:D(d,qc)?7:D(d,Dc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Bb)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Ic)?13:D(d,Jc)?6:D(d,rc)?19:D(d,sc)?20:D(d,tc)?21:D(d,uc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ba;d=0;0<e&&(d=1,e=wE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=wE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=wE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=wE(c,g++);for(;45==e;)--d,e=wE(c,g++)}a.z[b]=d}}} -function zD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new $C(b);try{for(;b.j=TC(b,b.a),b.j<b.i;)d=rE(GC(WC(b),10)).a,c=e=rE(GC(WC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ji(f),y(f,74))fn(f);else throw f;}}function mH(a,b,c,d,e){b=YG(a,b,c);5!=a.f[b]&&eH(a,b)?hn(d.a,pb):3==a.r[b]?hn(d.a,la):9==a.r[b]?(e=rb,a=a.e[b],null!=a&&(e=a),hn(d.a,e)):1==e[b]?hn(d.a,Xa):-1==e[b]&&hn(d.a,Qc)} -function CG(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,vr(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:vr(a.k,"Stereomarking allowed only on single and double bonds!")} -function kH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=YG(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=YG(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=YG(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=YG(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,q=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))vr(a.k,"Not unique E/Z geometry !");else{i=YG(a,b,e);f=YG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=YG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function cH(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=YG(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(eH(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function lH(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function pG(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=cH(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function DF(a){VG(this);this.k=a;this.x=this.t=this.s=0} -function dG(a,b){var c,d,e,f,g,i,h;DF.call(this,a);f=j;i=bG(b);if(null!=i){h=new ZC(b,i,!0);for(e=1;4>=e;++e)f=cG(h,i);g=rE(GC(Tn(f.substr(0,3)),10)).a;c=rE(GC(Tn(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)DG(this),f=cG(h,i),this.I[e]=(new qE(nE(Tn(f.substr(0,10))))).a,this.L[e]=-(new qE(nE(Tn(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Tn(f.substr(31,d-31)),rG(this,e,d),62<=f.length&&(f=Tn(f.substr(60,3)),0<f.length&&(f=rE(GC(f,10)).a,0<f&&(this.C=e,a.x=f,BG(this),this.C=0)));for(e=1;e<=c;++e)IG(this), -f=cG(h,i),this.G[e]=rE(GC(Tn(f.substr(0,3)),10)).a,this.H[e]=rE(GC(Tn(f.substr(3,3)),10)).a,g=rE(GC(Tn(f.substr(6,3)),10)).a,1==g?this.r[e]=1:2==g?this.r[e]=2:3==g?this.r[e]=3:this.r[e]=9,d=0,11<f.length&&(d=rE(GC(Tn(f.substr(9,3)),10)).a),1==g&&1==d&&(this.r[e]=1,this.A[e]=1),1==g&&6==d&&(this.r[e]=1,this.A[e]=2);dH(this);KG(this);BF(this);for(TD(this);(h.j=TC(h,h.a),h.j<h.i)&&!(null==(f=WC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new YC(f);WC(g);WC(g);i=rE(GC(WC(g),10)).a; -for(e=1;e<=i;++e)c=rE(GC(WC(g),10)).a,this.z[c]=rE(GC(WC(g),10)).a}if(0==f.indexOf("M APO")){g=new YC(f);WC(g);WC(g);i=rE(GC(WC(g),10)).a;for(e=1;e<=i;++e)c=rE(GC(WC(g),10)).a,f=rE(GC(WC(g),10)).a,this.C=c,$(this,0),rG(this,this.s,rc+f),this.C=0}}gH(this);TD(this)}} -function SD(a,b){var c,d,e,f,g;DF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));xE(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new YC(b);d=rE(GC(WC(f),10)).a;e=rE(GC(WC(f),10)).a;for(c=1;c<=d;++c)g=WC(f),DG(this),rG(this,this.s,g),this.I[c]=(new qE(nE(WC(f)))).a,this.L[c]=-(new qE(nE(WC(f)))).a;for(c=1;c<=e;++c)if(IG(this),this.G[c]=rE(GC(WC(f),10)).a,this.H[c]=rE(GC(WC(f),10)).a,this.r[c]=rE(GC(WC(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= -1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else if(11==this.r[c]||12==this.r[c]||13==this.r[c]||14==this.r[c])this.A[c]=this.r[c],this.r[c]=9;dH(this);KG(this);BF(this)}catch(i){i=Ji(i);if(y(i,74)){i.wc();this.s=0;return}throw i;}gH(this);TD(this)}} -function fG(a,b,c){var d,e,f;DF.call(this,a);f=v(H,r,-1,b.s+1,1);for(a=1;a<=b.s;++a)b.a[a]==c&&(DG(this),this.b[this.s]=b.b[a],this.I[this.s]=b.I[a],this.L[this.s]=b.L[a],this.z[this.s]=b.z[a],this.w[this.s]=b.w[a],this.d[this.s]=b.d[a],this.c[this.s]=b.c[a],this.n[this.s]=b.n[a],f[a]=this.s);for(a=1;a<=b.t;++a)if(d=b.G[a],e=b.H[a],!(b.a[d]!=c&&b.a[e]!=c)&&!(b.a[d]!=c||b.a[e]!=c))IG(this),this.r[this.t]=b.r[a],this.A[this.t]=b.A[a],this.G[this.t]=f[d],this.H[this.t]=f[e],this.e[this.t]=b.e[a];for(a= -1;a<=b.x;++a)d=b.p[a][0],d==c&&(++this.x,this.p[this.x][0]=f[d],this.p[this.x][1]=b.p[a][1]);this.j=b.j;TD(this);BF(this)} -function uG(a,b,c){var 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0:for(h=0;10>h;++h)v= +M-(M-W)/10*h,E=u-(u-q)/10*h,Y(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));$D(g,f.o.n);o=gB(f.o.o.c).b-gB(f.o.o.c).c;J=f.f[j];h=tb;null!=J&&(h=J);J=WB(f.o.o,h);M=O(N(Math.round((M+W)/2-J/2)));r=O(N(Math.round((u+q)/2+~~(o/2)-1)));X(g,NA);aE(g,h,M,r);X(g,JA);break;default:if(1==f.C[j]||3==f.C[j])r=da*R,J=da*D,E=y(I,m,-1,3,1),v=y(I,m,-1,3,1),E[0]=O(N(Math.round(W+r))),v[0]=O(N(Math.round(q-J))),E[1]=O(N(Math.round(M))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(W- +r))),v[2]=O(N(Math.round(q+J))),o=g,h=E,q=v,RD(o,!0),SD(o,hE(o,h,q,3,!0));else if(2==f.C[j]||4==f.C[j]){r=da*R;J=da*D;for(h=0;10>h;++h)v=M-(M-W)/10*h,E=u-(u-q)/10*h,o=h/10,Y(g,O(N(Math.round(v+r*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-r*o))),O(N(Math.round(E+J*o))))}else 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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,m,-1,9,1);n=y(I,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(RD(b,!1),SD(b,hE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function mE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,iD);rB(d,0,0,b,c);a.pb?(X(d,(CA(),HA)),c=14*(a.Z+a.T),QD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,SA(iD)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,jD),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)PD(a,d,b,1),PD(a,d,b,2);a.d=c;bE(a.Vb,a.Rb,0,0)}} +function VD(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);Y(a,j,r,f,h);Y(a,g,r,f,h);j=~~(n/3);Y(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);UD(a,b,c+o-j,f,d-4-j-1,e,h)} +function nE(a,b,c){var d,e,f,g,j,h;oE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=pE(b);b=new aD(b,j,!0);e=l;for(d=1;5>=d;++d)e=qE(b,j);d=rE(GC(jo(e.substr(0,3)),10)).b;g=rE(GC(jo(e.substr(3,3)),10)).b;qE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=qE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new sE(a,f)}HD(a,1,d,1);HD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new sE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",ED(a),!1;null!=a.j&&a.$&&tE(a.$,a.j,!0);null!=a.k&& +a.$&&tE(a.$,a.k,!1);j=uE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new vE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];HD(a,1,j,0)}c&&ED(a);return!0}function fr(a,b){a.lb=!0;a.K=b}function gE(a,b){100>b&&(!pD[b]&&(pD[b]=new eB(Yb,0,b)),!rD[b]&&Ks(rD,b,new VB(pD[b])),a.n=pD[b],a.o=rD[b])} +function jr(a,b){var c,d;if(0==b)return!1;DD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:MD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;wE(a,xE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new vv("Cannot redo. Index is out of range.");if(!d.b.d)throw new vv(ac); +d.b=d.b.d;wE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=ou(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(fr(a,gc+(a.Ib.b+1)+ca+a.Ib.d),d=yE(d),zE(a,d,!1,!0),null!=a.tb&&cD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=ou(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(fr(a,gc+(a.Ib.b+1)+ca+a.Ib.d),d=yE(d),zE(a,d,!1,!0),null!=a.tb&&cD(a.tb,null));break;case 101:a.Mb&&AE(a.Mb);a.Mb=new BE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new CE(a):a.Eb.hc.d.hb?DE(a.Eb.hc.d):EE(a.Eb);break;case 114:a.c&& +AE(a.c);a.c=new BE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,FE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=GE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(ID,s,-1,4,1);JD(a.$,d);a.nb=!0;a.$=new vD(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;HE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,IE(a.$,a.$.E),a.$.E=0,FD(a)):0<a.$.F&&(a.nb=!0,JE(a.$,a.$.F),a.$.F=0,FD(a));KE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new LB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new DB(c),JB(j,g),g.d=c,Wz(g.e,a);Vy(a,j);a.F=j}KB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(AE(a.p),a.p=null);0==a.$.E&&(a.p=new BE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,FD(a)),18==a.e&&(d=wo((gr(),hr).hc.b.pb,ch),LE(a.$,a.$.E,d),FD(a)),KE(a.$))}ED(a);return!0} +function br(a){var b,c,d;d=zD(a);c=l;if(a.Gb){var e,f,g;g=Es([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)GE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(ME(g[1][0],3)+ME(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+NE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+NE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new OE(a,a.gb,a.vb)),c=NE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function PE(a,b,c,d){var e;e=c;var f=d,g,j;(g=QE(b),j=0!=(b.f&2),g||j)?(a.Gb?KB((!a.x&&(a.x=OD(a,!0)),a.x),a,e,f):KB((!a.w&&(a.w=OD(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=RE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=dE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",ED(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",ED(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=jr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)IE(a.$,a.$.E),a.$.E=0,FD(a);else{if(106==a.d)return!0;if(108==a.d)SE(a.$,a.$.E,0),FD(a);else if(157==a.d)SE(a.$,a.$.E,1),FD(a);else if(158==a.d)SE(a.$,a.$.E,-1),FD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):FD(a);else if(206<=a.d&&229>=a.d)a.P=2,TE(a.$),FD(a);else if(230==a.d)a.P=3,FD(a);else if(233<=a.d&&262>a.d)UE(a.$,!1),FD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;LE(a.$,a.$.E,wo(a.Eb.f.hc.b.pb,ch));a.$.n=!0;FD(a)}else if(105==a.d)VE(a.$),FD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=wo((gr(),hr).hc.b.pb,ch),1>d.length&&(d=Mc),LE(a.$,a.$.E, +d)),FD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,TE(a.$),FD(a);else if(0<a.$.F)if(104==a.d)JE(a.$,a.$.F),a.$.F=0,FD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])fr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;IE(d,c);d.b[c]=0}a.$.F=0;FD(a)}else if(201==a.d)WE(a.$,a.$.F),FD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),FD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,FD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,FD(a);else if(206<=a.d&&229>=a.d)a.P=2,TE(a.$),FD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=wo(a.Eb.f.hc.b.pb,ch);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;FD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new ND(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(XE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,TE(a.$)):300<a.d?(XE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=wo((gr(),hr).hc.b.pb,ch),1>d.length&&(d=Mc),LE(a.$,1,d))):230==a.d?YE(a,null,!0):233<=a.d&&262>a.d?(XE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,UE(a.$,!0)):sC();FD(a)}else e=!1;e&&(KE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,ED(a))}return e} +function ZE(a,b,c,d){var e,f;if(a.A||!a.ib||QE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=$E(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ +r*h;h=r*j-q*h;if(0>n)if(1<b.w)IE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),JE(b,e),0<$E(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){fr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<$E(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;fr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(RE(b)||QE(b))CD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(ID,s,-1,4,1);JD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;DD(a);a.nb=!0;ED(a);a.Tb=c;a.Ub=d;return!0} +function aF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||QE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((gD(),oD)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;bF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(bF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;DD(a);a.nb=!0;ED(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function cF(a){if(a.A)return!0;a.jb&&(a.jb=!1,FD(a));a.lb=!1;a.Q=mh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=$E(b,b.u),6>b.A[c]&&(dF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),IE(b,b.u));b.D=!1;FD(a)}else a:{var b=a.$,e,f;c=$E(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):fr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],fr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(fE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(fE((b.N[b.G]+b.N[c])/2))))}}LD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,xE(b),b.b.d=c),FD(a),a.s=!1)}else 5==a.P&&(LD(a.$),FD(a));0<a.P&&(a.E=!1,DD(a),a.nb=!0,KE(a.$),eF(a.$),ED(a),a.P=0,a.i=!1);if(oD&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,DD(a),a.nb=!0,ED(a);return!0}function DD(a){a.mb=!1;a.ob=!1;a.nb=!1} +function bF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,cD(a.sb,H(fF,s,126,[new T(a.f),new T(b)]))} +function gF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Jf)?a.Gb=!1:-1<b.indexOf(hg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Ef)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Nf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& 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2:c=y(ID,s,-1,2,1);qH(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==$E(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;fr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];dF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&WE(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(fE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(fE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function UE(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&SE(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,SE(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= +a.u,Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=4,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),c=3;else if(238==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.E=a.u,a.t[a.v]=3,Z(a,0),a.q=!1,c=3;else if(242==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Z(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Z(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Z(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Z(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];IE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)XE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)dF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];HE(a);a.E=c+d;Z(a,0);o=a.K[a.u];r=a.N[a.u];IE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];dF(a);a.I[a.v]=n;a.J[a.v]=c+d;HE(a);b&&(IE(a,n),KD(a))}c=4}rH(a,c);a.E=a.G;b&& +(a.E=0)} +function qH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function TE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])sH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,sH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){fr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[pH(a,a.E,a.H[a.E][d])],2<d||1!=b){fr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(ID,s,-1,2,1);qH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)XE(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)XE(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)XE(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)dF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[pH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[pH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(fE((a.K[b]+a.K[e])/2))),a.O[c]=O(N(fE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;dF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(fE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(fE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(dF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(fE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(fE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(dF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(fE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(fE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(IE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&rH(a,j);-1<n&&(a.E=n)} +function sH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)XE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function rH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=$E(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function pH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function tH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ht(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ht(c[d])&&!it(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Bt(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.u)break}return g==a.u} +function KD(a){var b,c,d;b=y(ID,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{JD(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;LD(a)}} +function JD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function SE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=uH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&fr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?fr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?fr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?fr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:fr(a.o,"Charge change not possible on the halogen !");break;case 18:fr(a.o, +"Use X button to change charge on the X atom !")}} +function uE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&IE(a,c);KD(a);fr(a.o,"Smaller part(s) removed !");return 1} +function $E(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function eF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];KE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),KE(a));4==a.t[d]&&(a.t[d]=1)}} +function oH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function HE(a){var b;vH(a);b=a.t.length;a.L=y(I,m,-1,b,1);a.O=y(I,m,-1,b,1);LD(a);KE(a)} +function XE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,m,-1,c,1),JG(a.c,b,a.c.length),a.c=b,b=y(I,m,-1,c,1),JG(a.B,b,a.B.length),a.B=b,b=y(I,m,-1,c,1),JG(a.y,b,a.y.length),a.y=b,b=y(I,m,-1,c,1),JG(a.e,b,a.e.length),a.e=b,b=y(Ps,s,1,c,0),JG(a.d,b,a.d.length),a.d=b,b=y(Ps,s,1,c,0),JG(a.p,b,a.p.length),a.p=b,b=y(ID,s,-1,c,1),JG(a.K,b,a.K.length),a.K=b,b=y(ID,s,-1,c,1),JG(a.N,b,a.N.length),a.N=b,b=Es([c,7]),JG(a.H,b,a.H.length),a.H=b,c=y(I,m,-1,c,1),JG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function kE(a,b,c,d,e,f,g){var j;j=O(N(fE(a.K[c]-d/2)));g||(j-=e-d);a=O(N(fE(a.N[c]-~~(f/2))));return new Dz(j-1-b,a-b,e+1+2*b,f+2*b)} +function dF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,m,-1,b,1),JG(a.I,c,a.I.length),a.I=c,c=y(I,m,-1,b,1),JG(a.J,c,a.J.length),a.J=c,c=y(I,m,-1,b,1),JG(a.t,c,a.t.length),a.t=c,c=y(I,m,-1,b,1),JG(a.C,c,a.C.length),a.C=c,c=y(I,m,-1,b,1),JG(a.L,c,a.L.length),a.L=c,c=y(I,m,-1,b,1),JG(a.O,c,a.O.length),a.O=c,b=y(Ps,s,1,b,0),JG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function NE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(gD(),aa);j+="JME 2013-10-12 "+new XG+"\n \n";j+=ME(a.u,3)+ME(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=jF(0.055999999999999994*(a.K[e]-c),10,4)+jF(0.055999999999999994*(g-a.N[e]),10,4)+jF(0,10,4);h=jE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+ME(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=ME(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:wH(a,e)&&(g=2),c=ME(a.I[e],3)+ME(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=ME(a.J[e],3)+ME(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=ME(a.J[e],3)+ME(a.I[e],3)),j+=c+ME(g,3)+ME(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+ME(e,4)+ME(a.B[e],4)+aa);return j+"M END\n"} +function lF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,R,ub,W,M,da,Kc,gg,Ab,Nd,Od,Pd,Xa,Lc;q=y(I,m,-1,a.u+10,1);r=y(I,m,-1,a.u+10,1);n=y(I,m,-1,a.u+1,1);o=y(I,m,-1,7,1);Ab=y(I,m,-1,a.u+1,1);v=y(xH,s,-1,a.u+1,2);D=y(xH,s,-1,a.v+1,2);da=0;if(0==a.u)return l;uE(a,!0);gg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){gg=!1;break}if(a.o.t&&gg){yH(a);eF(a);zH(a,D);AH(a,v,D);var Jb,vd,kf,dc,Ae,wd,xd,fb,EI,Vd,w,Aa,Pm,Qm,lt,qf,Pa,Rm,Sm,Oc,Tm;Jb=y(I,m,-1,a.u+1,1);vd=y(I,m,-1,a.u+1,1);fb=y(BH,s,-1,a.u+1,3);var mt=a.u,Um, +xh,nt,sg,Fj,He,rf;Fj=y(BH,s,-1,mt+2,3);He=y(I,m,-1,100,1);rf=5;sg=0;He[0]=3;Fj[1]=oh;Fj[2]=ph;nt=2;if(!(3>mt))for(;rf<He[sg]*He[sg];){xh=0;for(Um=!0;Um&&xh<=sg&&rf>=He[xh]*He[xh];)0==rf%He[xh]?Um=!1:++xh;if(Um){Fj[++nt]=Et(rf);if(nt>=mt)break;sg<He.length-1&&(++sg,He[sg]=rf)}rf+=2}for(w=1;w<=a.u;++w){for(Aa=Sm=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Sm*=a.i[Aa]);Rm=a.c[w];18==Rm&&(Tm=a.p[w],wd=Tm.charCodeAt(0)-65+1,xd=0,1<Tm.length&&(xd=Tm.charCodeAt(1)-97),0>wd&&(wd=0),0>xd&&(xd=0),Rm=28*wd+xd); +qf=0;-2>a.B[w]?qf=1:-2==a.B[w]?qf=2:-1==a.B[w]?qf=3:1==a.B[w]?qf=4:2==a.B[w]?qf=5:2<a.B[w]&&(qf=6);Oc=1;fb[w]=Et(Sm);Oc*=126;fb[w]=zt(fb[w],Et(a.y[w]*Oc));Oc*=7;fb[w]=zt(fb[w],Et(qf*Oc));Oc*=7;fb[w]=zt(fb[w],Et(Rm*Oc));Oc*=783;fb[w]=zt(fb[w],Et(a.A[w]*Oc))}for(Ae=0;!tH(a,Jb,fb);){lt=!1;for(w=1;w<=a.u;++w)Jb[w]!=vd[w]&&(vd[w]=Jb[w],lt=!0);if(lt){for(w=1;w<=a.u;++w){fb[w]=nh;for(Aa=1;Aa<=a.A[w];++Aa)fb[w]=It(fb[w],Fj[Jb[a.H[w][Aa]]])}Ae=0}else if(0<Ae){for(w=1;w<=a.u;++w)fb[w]=nh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Jb[w]==Jb[Aa]){fb[w]=oh;break a}}else{for(w=1;w<=a.u;++w){fb[w]=nh;for(Aa=1;Aa<=a.A[w];++Aa)kf=a.H[w][Aa],fb[w]=It(fb[w],Et(a.c[kf]*a.i[pH(a,w,kf)]))}Ae=1}tH(a,Jb,fb);for(w=1;w<=a.u;++w)fb[w]=Et(vd[w]*a.u+Jb[w])}for(w=1;w<=a.u;++w)vd[w]=Jb[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(vd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];vd[w]=vd[Pa];vd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Jb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Jb[a.I[w]],a.J[w]=Jb[a.J[w]],a.I[w]>a.J[w]&&(Vd=a.I[w],a.I[w]=a.J[w],a.J[w]=Vd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Qm=Pm= +a.u;dc=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Pm?(Pm=a.I[Aa],Qm=a.J[Aa],dc=Aa):a.I[Aa]==Pm&&a.J[Aa]<Qm&&(Qm=a.J[Aa],dc=Aa);Vd=a.I[w];a.I[w]=a.I[dc];a.I[dc]=Vd;Vd=a.J[w];a.J[w]=a.J[dc];a.J[dc]=Vd;Vd=a.t[w];a.t[w]=a.t[dc];a.t[dc]=Vd;Vd=a.C[w];a.C[w]=a.C[dc];a.C[dc]=Vd;EI=a.f[w];a.f[w]=a.f[dc];a.f[dc]=EI}HE(a);KE(a);zH(a,D);AH(a,v,D)}else{zH(a,D);a.i=y(I,m,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,m,-1,a.u+1,1);Lc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=Ab[c]){Kc=!0;for(J=1;J<=da;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Kc=!1;break}Kc&&(++da,q[da]=c,r[da]=g)}}else o[++M]=g;if(0==M){if(Lc==a.u)break;c=n[W--]}else if(1==M)Ab[o[1]]=c,c=o[1],a.b[c]=++Lc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=pH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=pH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.b[e]=++Lc}}Ab=y(I,m,-1,a.u+1,1);b=y(I,m,-1,a.u+1,1);R=y(xH,s,-1,a.u+1,2);Nd=y(xH,s,-1,a.u+1,2);f=Lc=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Lc]=c;for(a.b[c]=0;;){M=e=0;ub=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=da;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==W)break a;Nd[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Od=y(I,m,-1,a.v+1,1);Pd=y(I,m,-1,a.u+1,1);if(a.o.Pb){var GI=Ab,TM=da,ot,HI,yh,Ie,pt,qt,Oa,Gj,rt;yh=y(I,m,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)yh[b[Oa]]=Oa;pt=y(xH,s,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)ot=b[Oa],HI=GI[ot],Ie=pH(a,ot,HI),0!=Ie&&(CH(a,Ie,yh,Od,D),pt[Ie]=!0);for(Oa=1;Oa<=a.v;++Oa)pt[Oa]||CH(a,Oa,yh,Od,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){qt=rt=0;for(Gj=1;Gj<=a.A[Oa];++Gj){Ie=pH(a,Oa,a.H[Oa][Gj]);if(5==a.i[Ie])continue a;1==a.t[Ie]&&0!=DH(a,Ie,Oa)&&++rt;2==a.t[Ie]&&(qt=a.H[Oa][Gj])}if(0!=rt)if(0<qt){var ka=a,JI=Oa,sf=yh,$c=Pd,tc=void 0,Hj=void 0,Pc=void 0,Je=void 0,Qc=void 0,Vm=void 0,Wm=void 0,Xm=void 0,Wd=void 0,ad=void 0,bd=void 0, +st=void 0,Ij=void 0,Xd=void 0,Jj=void 0,Ke=void 0,Kj=void 0,tt=void 0,Lj=void 0,Le=void 0,KI=void 0,tf=void 0,LI=void 0,ut=void 0,Mj=void 0,uf=void 0,bd=1,Hj=JI,tc=y(I,m,-1,ka.u+1,1);for(tc[1]=JI;;){st=!1;for(ad=1;ad<=ka.A[Hj];++ad)if(Pc=ka.H[Hj][ad],!(Pc==tc[1]||Pc==tc[bd-1]))if(Je=pH(ka,Hj,Pc),2==ka.t[Je]&&5!=ka.i[Je]){Hj=tc[++bd]=Pc;st=!0;break}if(!st)break}if(!(0==bd%2||2>ka.A[tc[bd]]||3<ka.A[tc[bd]])){uf=tc[1];Qc=tc[~~((bd+1)/2)];Wd=tc[bd];tf=Le=Ke=Xd=0;ut=tt=!1;for(ad=1;ad<=ka.A[uf];++ad)Pc= +ka.H[uf][ad],Je=pH(ka,uf,Pc),1!=ka.t[Je]||5==ka.i[Je]||(0==Xd?Xd=Pc:Ke=Pc);0<sf[Ke]&&sf[Xd]>sf[Ke]&&(Vm=Xd,Xd=Ke,Ke=Vm);Ij=Xd;0==Xd&&(Ij=Ke,tt=!0);for(ad=1;ad<=ka.A[Wd];++ad)Pc=ka.H[Wd][ad],Je=pH(ka,Wd,Pc),1!=ka.t[Je]||5==ka.i[Je]||(0==Le?Le=Pc:tf=Pc);0<sf[tf]&&sf[Le]>sf[tf]&&(Vm=Le,Le=tf,tf=Vm);Lj=Le;0==Le&&(Lj=tf,ut=!0);Jj=DH(ka,pH(ka,uf,Xd),uf);Kj=DH(ka,pH(ka,uf,Ke),uf);KI=DH(ka,pH(ka,Wd,Le),Wd);LI=DH(ka,pH(ka,Wd,tf),Wd);1<(0>Jj+Kj?-(Jj+Kj):Jj+Kj)||0!=KI||0!=LI?fr(ka.o,"Bad stereoinfo on allene !"): +(Wm=ka.K[tc[bd-1]]-ka.K[Wd],Xm=ka.N[tc[bd-1]]-ka.N[Wd],Mj=Math.sqrt(Wm*Wm+Xm*Xm),0.001>Mj&&(Mj=0.001),0<(ka.N[Lj]-ka.N[tc[bd-1]])*(Wm/Mj)-(ka.K[Lj]-ka.K[tc[bd-1]])*(Xm/Mj)?$c[Qc]=1:$c[Qc]=-1,tt&&($c[Qc]*=-1),ut&&($c[Qc]*=-1),Ij==Xd&&0>Jj&&($c[Qc]*=-1),Ij==Ke&&0>Kj&&($c[Qc]*=-1),sf[Ij]>sf[Lj]&&($c[Qc]*=-1))}}else b:{var wb=a,$a=Oa,vt=GI,MI=yh,NI=q,OI=r,UM=TM,Ym=Pd,Zm=void 0,cd=void 0,wt=void 0,zh=void 0,Ea=void 0,Ah=void 0,zd=void 0,Nj=void 0,Yd=void 0,Qb=void 0,ha=void 0,fa=void 0,Me=void 0,$m=void 0, +dd=void 0,K=void 0,an=void 0,fa=y(I,m,-1,4,1),$m=y(I,m,-1,4,1),Oj=void 0,ed=void 0,bn=void 0,cn=void 0,xt=void 0,Pj=void 0,Pj=-1;0<vt[$a]&&(fa[++Pj]=vt[$a]);for(ed=1;ed<=UM;++ed)NI[ed]==$a&&(fa[++Pj]=OI[ed]),OI[ed]==$a&&(fa[++Pj]=NI[ed]);for(ed=Pj+1;ed<wb.A[$a];++ed){xt=wb.u+1;bn=1;c:for(;bn<=wb.A[$a];++bn){Oj=wb.H[$a][bn];for(cn=0;cn<ed;++cn)if(Oj==fa[cn])continue c;MI[Oj]<xt&&(xt=MI[Oj],fa[ed]=Oj)}}0==vt[$a]&&0<wb.y[$a]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<wb.y[$a]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Ea=Nj=Ah=zh=an=zd=Qb=0;4>Ea;++Ea)0>=fa[Ea]||(Zm=pH(wb,$a,fa[Ea]),$m[Ea]=DH(wb,Zm,$a),0<$m[Ea]?(++Qb,an=fa[Ea],Ah=fa[Ea]):0>$m[Ea]?(++zd,zh=fa[Ea],Ah=fa[Ea]):Nj=fa[Ea]);Yd=Qb+zd;K=y(I,m,-1,4,1);dd=0;if(3==wb.A[$a]){if(1==Qb&&1==zd||3==Yd&&0<Qb&&0<zd){fr(wb.o,"Error in C3H stereospecification !");break b}Me=fa[0];1==Yd?Me=Ah:2==Yd&&(Me=Nj);ha=nH(wb,$a,Me,fa);K[0]=Ah;K[1]=-1;K[2]=ha[2];K[3]=ha[1];0<Qb?dd=1:dd=-1}else if(4==wb.A[$a])if(1==Yd)ha=nH(wb,$a,Ah,fa),K[0]=ha[0],K[1]=ha[3], +K[2]=ha[2],K[3]=ha[1],0<Qb?dd=1:dd=-1;else{Me=fa[0];1<Nj&&(Me=Nj);1==Qb?Me=an:1==zd&&(Me=zh);ha=nH(wb,$a,Me,fa);cd=y(I,m,-1,4,1);for(Ea=0;4>Ea;++Ea)Zm=pH(wb,$a,ha[Ea]),cd[Ea]=DH(wb,Zm,$a);if(4==Yd){if(0==Qb||0==zd){fr(wb.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==zd)K[0]=ha[0],K[1]=ha[3],K[2]=ha[2],K[3]=ha[1],dd=cd[0];else{for(Ea=0;4>Ea;++Ea)-1==cd[Ea]&&(cd[Ea]=0);Yd=2}}else if(3==Yd)if(3==Qb||3==zd)K[0]=ha[0],K[1]=ha[3],K[2]=ha[2],K[3]=ha[1],0<Qb?dd=-1:dd=1;else{1==Qb?Qb=wt=1:zd= +wt=-1;for(Ea=0;4>Ea;++Ea)cd[Ea]==wt&&(cd[Ea]=0);Yd=2}if(2==Yd)if(1==Qb&&1==zd)ha[1]==zh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==zh&&(ha[2]=ha[3]),K[0]=an,K[1]=zh,K[2]=ha[2],K[3]=ha[1],dd=1;else{if(cd[0]==cd[1]||cd[1]==cd[2]){fr(wb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=cd[0]?(K[0]=ha[0],K[1]=ha[2],K[2]=ha[1],K[3]=ha[3]):(K[0]=ha[1],K[1]=ha[3],K[2]=ha[2],K[3]=ha[0]);1<Qb?dd=1:dd=-1}}var pb=void 0;fa[0]==K[1]?(pb=K[0],K[0]=K[1],K[1]=pb,pb=K[2],K[2]=K[3],K[3]=pb):fa[0]==K[2]?(pb=K[2],K[2]=K[0], +K[0]=pb,pb=K[1],K[1]=K[3],K[3]=pb):fa[0]==K[3]&&(pb=K[3],K[3]=K[0],K[0]=pb,pb=K[1],K[1]=K[2],K[2]=pb);fa[1]==K[2]?(pb=K[1],K[1]=K[2],K[2]=pb,pb=K[2],K[2]=K[3],K[3]=pb):fa[1]==K[3]&&(pb=K[1],K[1]=K[3],K[3]=pb,pb=K[2],K[2]=K[3],K[3]=pb);K[2]==fa[2]?Ym[$a]=1:K[2]==fa[3]?Ym[$a]=-1:fr(wb.o,"Error in stereoprocessing ! - t30");Ym[$a]*=dd}}}Xa=new IG;j=y(I,m,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Xa.b.b+=ua);0<Ab[u]&&EH(a,c,Ab[c],Xa,Od);var Bh=v[c],Lb=void 0,Qj=void 0, +Ch=void 0,U=void 0,U=Mc,Lb=!1;0!=a.B[c]&&(Lb=!0);0!=Pd[c]&&(Lb=!0);Ch=-1;for(Qj=1;Qj<=a.z;++Qj)if(a.r[Qj][0]==c){Ch=a.r[Qj][1];break}-1<Ch&&(Lb=!0);a.o.Ob&&0<a.e[c]&&(Lb=!0,Ch=1);switch(a.c[c]){case 2:U=Db;break;case 3:Bh?U="c":U=Hb;break;case 4:Bh?(U=Ff,0<a.y[c]&&(Lb=!0)):U=hc;break;case 5:Bh?U="o":U=oc;break;case 7:Bh?(U="p",0<a.y[c]&&(Lb=!0)):U=qc;break;case 8:Bh?U=tg:U=Cc;break;case 13:Bh?U=xg:U=Ec;Lb=!0;break;case 6:U=Fc;Lb=!0;break;case 9:U=Tb;break;case 10:U=Nb;break;case 11:U=Gb;break;case 12:U= +Zb;break;case 1:U=Xb;Lb=!0;break;case 19:U=rc;Lb=!0;break;case 20:U=sc;Lb=!0;break;case 21:U=uc;Lb=!0;break;case 22:U=vc;Lb=!0;break;case 18:Lb=!0,U=a.p[c],(G(U,wa)||G(U,Wc)||G(U,yb))&&(Lb=!1)}Lb&&(U=Nc+U,1==Pd[c]?U+=vb:-1==Pd[c]&&(U+=xb),1==a.y[c]?U+=Xb:1<a.y[c]&&(U+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=xa:U+=Ba,1<Zj(a.B[c])&&(U+=Zj(a.B[c]))),-1<Ch&&(U+=mb+Ch),U+=Tc);yn(Xa.b,U);for(E=1;E<=da;++E)if(q[E]==c||r[E]==c)d=r[E],d==c&&(d=q[E]),j[c]<j[d]&&EH(a,q[E],r[E],Xa,Od),9<E&&(Xa.b.b+="%"),xn(Xa,l+(new T(E)).b); +Nd[c]&&(Xa.b.b+=va)}return Xa.b.b}function kF(a){a=new vD(a);HE(a);return a} +function IE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)MD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function JE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&IE(a,c);0==a.A[d]&&IE(a,d)} +function yH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=pH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&IE(a,c)}}}function vH(a){var b;b=a.c.length;a.H=Es([b,7]);a.A=y(I,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function AH(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,m,-1,a.v+1,1);q=y(xH,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[pH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(yb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(xH,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(xH,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:wH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(xH,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function LD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(fE((a.K[b]+a.K[c])/2))),a.O[d]=O(N(fE((a.N[b]+a.N[c])/2)))}function zH(a,b){var c;for(c=1;c<=a.v;++c)lE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function jE(a,b){var c;c=(gD(),mD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function wH(a,b){return 2==a.t[b]?!0:!1}function lE(a,b,c){var d,e,f,g;g=1;a.b=y(I,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function VE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Es([b+5,2]),JG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function FE(a){var b;a.z=0;a.s=0;lF(a);for(b=1;b<=a.u;++b)a.E=b,VE(a);a.E=0} +function GE(a){var b,c;b=y(ID,s,-1,4,1);JD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function CD(a,b){var c,d,e,f,g,j,h,n;c=y(ID,s,-1,4,1);JD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;JD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function hF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function LE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Nc)&&DG(c,Tc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Yj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=ro(c,d+1);try{a.o.z=GC(j,10)}catch(h){if(h=Ti(h),A(h,123))a.o.z=0;else throw h;}a.E=b;VE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Hb)?3:G(d,Db)?2:G(d,hc)?4:G(d,oc)?5:G(d,qc)?7:G(d,Cc)?8:G(d,Tb)?9:G(d,Nb)?10:G(d,Gb)?11:G(d,Zb)?12:G(d,Xb)?1:G(d,Ec)?13:G(d,Fc)?6:G(d,rc)?19:G(d,sc)?20:G(d,uc)?21:G(d,vc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=nG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=nG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=nG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=nG(c,g++);for(;45==e;)--d,e=nG(c,g++)}a.B[b]=d}}} +function tE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new bD(b);try{for(;b.k=VC(b,b.b),b.k<b.j;)d=rE(GC(YC(b),10)).b,c=e=rE(GC(YC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ti(f),A(f,123))vn(f);else throw f;}}function EH(a,b,c,d,e){b=pH(a,b,c);5!=a.i[b]&&wH(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),yn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Sc)} +function WE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,fr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:fr(a.o,"Stereomarking allowed only on single and double bonds!")} +function CH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=pH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=pH(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=pH(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=pH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))fr(a.o,"Not unique E/Z geometry !");else{j=pH(a,b,e);f=pH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=pH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function uH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=pH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(wH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function DH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function KE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=uH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function ND(a){mH(this);this.o=a;this.z=this.v=this.u=0} +function sE(a,b){var c,d,e,f,g,j,h;ND.call(this,a);f=l;j=pE(b);if(null!=j){h=new aD(b,j,!0);for(e=1;4>=e;++e)f=qE(h,j);g=rE(GC(jo(f.substr(0,3)),10)).b;c=rE(GC(jo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)XE(this),f=qE(h,j),this.K[e]=(new AG(xG(jo(f.substr(0,10))))).b,this.N[e]=-(new AG(xG(jo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=jo(f.substr(31,d-31)),LE(this,e,d),62<=f.length&&(f=jo(f.substr(60,3)),0<f.length&&(f=rE(GC(f,10)).b,0<f&&(this.E=e,a.z=f,VE(this),this.E=0)));for(e=1;e<=c;++e)dF(this), +f=qE(h,j),this.I[e]=rE(GC(jo(f.substr(0,3)),10)).b,this.J[e]=rE(GC(jo(f.substr(3,3)),10)).b,g=rE(GC(jo(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=rE(GC(jo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);vH(this);hF(this);KD(this);for(HE(this);(h.k=VC(h,h.b),h.k<h.j)&&!(null==(f=YC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new $C(f);YC(g);YC(g);j=rE(GC(YC(g),10)).b; +for(e=1;e<=j;++e)c=rE(GC(YC(g),10)).b,this.B[c]=rE(GC(YC(g),10)).b}if(0==f.indexOf("M APO")){g=new $C(f);YC(g);YC(g);j=rE(GC(YC(g),10)).b;for(e=1;e<=j;++e)c=rE(GC(YC(g),10)).b,f=rE(GC(YC(g),10)).b,this.E=c,Z(this,0),LE(this,this.u,rc+f),this.E=0}}yH(this);HE(this)}} +function oF(a,b){var c,d,e,f,g;ND.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));DG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new $C(b);d=rE(GC(YC(f),10)).b;e=rE(GC(YC(f),10)).b;for(c=1;c<=d;++c)g=YC(f),XE(this),LE(this,this.u,g),this.K[c]=(new AG(xG(YC(f)))).b,this.N[c]=-(new AG(xG(YC(f)))).b;for(c=1;c<=e;++c)if(dF(this),this.I[c]=rE(GC(YC(f),10)).b,this.J[c]=rE(GC(YC(f),10)).b,this.t[c]=rE(GC(YC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;vH(this);hF(this);KD(this)}catch(j){j=Ti(j);if(A(j,123)){j.Ic();this.u=0;return}throw j;}yH(this);HE(this)}} +function vE(a,b,c){var d,e,f;ND.call(this,a);f=y(I,m,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(XE(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))dF(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;HE(this);KD(this)} +function OE(a,b,c){var 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b,c,d,e;if(a.lb){e=a.cb.b;c=a.C.c-a.Y;b=a.C.b-3*a.Y-a.S;X(e,a.t);UA(e,0,0,c,b);d=a.db?(pB(),sB):(pB(),uB);if((pB(),qB)==(pB(),qB))d==sB?e.b=j:e.b=sg;d=new Fz(a.eb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ga);for(d=1;d<=a.tb;++d){var f=a.fb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,H=w=o=m=void 0,A=n=void 0,K=m=q=o=i=void 0,O=m=i=void 0,W=h=o=h=void 0,ba=w=A=void 0,N=ba=q=n=l=A=m=q=H=K=n=void 0,N=h=n=o=o=K=N=W=i=O=O=H=W=n=n=O=W=void 0,w=A=1,l= -2,ba=3;f.w&&(QE(f),NE(f.n,1,f.n.tb,0),f.w=!1);1!=f.n.B&&(l*=f.n.B,ba*=f.n.B,i=1,0.7>f.n.B&&(i=1.2),i=I(13*f.n.B*i),f.n.k=new HA(Wb,0,i),f.n.n=new wB((Hp(),f.n.k)));f.n.A&&(X(g,(gA(),mA)),UE(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=L(J(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(xE(),BE)[f.e[i]]),h=g,o=I(f.J[i]-m/2),O=I(f.M[i]-m/2),W=N=m,VE(h,!0),WE(h,XE(h,o,O,N,W)));for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],0!=f.e[h]&&f.e[h]==f.e[m]&&(X(g,(xE(),BE)[f.e[h]]),n=f.J[m]-f.J[h], 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3:m=L(J(Math.round(W)));h=L(J(Math.round(N)));O=L(J(Math.round(O)));o=L(J(Math.round(o)));Y(g,m,h,O,o);W=L(J(Math.round(ba*A)));N=L(J(Math.round(ba*w)));Y(g,m+W,h-N,O+W,o-N);Y(g,m-W,h+N,O-W,o+N);break; -case 9:case 0:for(h=0;10>h;++h)H=W-(W-O)/10*h,K=N-(N-o)/10*h,Y(g,L(J(Math.round(H))),L(J(Math.round(K))),L(J(Math.round(H))),L(J(Math.round(K))));dF(g,f.n.k);m=jF(f.n.n);n=f.f[i];h=ub;null!=n&&(h=n);n=xB(f.n.n,h);W=L(J(Math.round((W+O)/2-n/2)));n=L(J(Math.round((N+o)/2+~~(m/2)-1)));X(g,qA);eF(g,h,W,n);X(g,mA);break;default:if(1==f.B[i]||3==f.B[i])q=ba*A,n=ba*w,K=v(G,k,-1,3,1),H=v(G,k,-1,3,1),K[0]=L(J(Math.round(O+q))),H[0]=L(J(Math.round(o-n))),K[1]=L(J(Math.round(W))),H[1]=L(J(Math.round(N))),K[2]= -L(J(Math.round(O-q))),H[2]=L(J(Math.round(o+n))),m=g,h=K,o=H,VE(m,!0),WE(m,iF(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=ba*A;n=ba*w;for(h=0;10>h;++h)H=W-(W-O)/10*h,K=N-(N-o)/10*h,m=h/10,Y(g,L(J(Math.round(H+q*m))),L(J(Math.round(K-n*m))),L(J(Math.round(H-q*m))),L(J(Math.round(K+n*m))))}else Y(g,L(J(Math.round(W))),L(J(Math.round(N))),L(J(Math.round(O))),L(J(Math.round(o))))}}w=v(OE,r,-1,f.t+1,1);A=v(G,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++A[h],++A[m],w[h]=w[h]/ -A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];dF(g,f.n.k);m=jF(f.n.n);N=v(xs,r,1,f.t+1,0);O=v(G,k,-1,f.t+1,1);o=v(G,k,-1,f.t+1,1);l=v(kF,r,97,f.t+1,0);for(i=1;i<=f.t;++i)h=lF(f,i),(null==h||1>h.length)&&(h=va),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(N[i]=h,O[i]=o[i]=xB(f.n.n,h),l[i]=mF(f,i,O[i],O[i],m,!1)):(W=w[i]<f.J[i],H=!0,1<A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(H=!1),2<A[i]&&(H=!1),1==A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(W=!0),n=h,K=j,f.n.Fb&&0<f.x[i]&&(K+=Vb, -1<f.x[i]&&(K+=f.x[i])),q=j,0!=f.A[i]&&(1<Nj(f.A[i])&&(q+=Nj(f.A[i])),0<f.A[i]?q+=wa:q+=Aa),W||!H?h=h+K+q+j:h=q+K+j+h,H||(n=h),N[i]=h,n=xB(f.n.n,n),q=xB(f.n.n,h),O[i]=n,o[i]=q,q=l[i]=mF(f,i,n,q,m,W),W=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(xE(),BE)[f.e[i]]),UA(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(xE(),BE)[f.e[i]]):X(g,(gA(),mA)):X(g,(xE(),RC)[f.c[i]]),eF(g,h,W,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=O[i],q=o[i],W=L(J(LD(f.J[i]-n/2))),n=L(J(LD(f.M[i]+~~(m/2)-1))),X(g,(gA(),qA)),eF(g, 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-f.n.c&&(ba=g,i=K,A=H,ba.o&&(VE(ba,!1),WE(ba,iF(ba,i,A,5,!0)))),106==f.n.c&&nF(f,f.H[f.E],f.I[f.E]))){ba=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++ba;if(ba>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(gA(),nA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],UE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(gA(),lA)),Y(e,c-1,0,c-1,b-1)):(X(e,uA(ZC)),Y(e,c-1,0,c-1,b-1),X(e,ZC),Y(e,c-2,0,c-2,b-1),X(e,zE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(gA(),qA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new HA(Wb,0,13),a.W=new wB(a.T),null!=a.bb&&(d=xB(a.W,a.bb),c=L(J(Math.round((c-d)/2))),b-=13,X(e,(gA(),mA)),dF(e,a.T),eF(e,a.bb,c,b)));fF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function bF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(G,k,-1,9,1);l=v(G,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(VE(b,!1),WE(b,iF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} -function oF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,ZC);UA(d,0,0,b,c);a.nb?(X(d,(gA(),lA)),c=13*(a.Y+a.S),UE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,uA(ZC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,zE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)TE(a,d,b,1),TE(a,d,b,2);a.c=c;fF(a.Ob,a.Lb,0,0)}} -function ZE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);YE(a,b,c+m-i,f,d-4-i-1,e,h)} -function pF(a,b){var c,d,e,f,g,i,h;dD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=qF(b);h=new AC(b,g,!0);d=j;for(c=1;5>=c;++c)d=rF(h,g);c=HD(hC(Xn(d.substr(0,3)),10)).b;f=HD(hC(Xn(d.substr(3,3)),10)).b;rF(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=rF(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new sF(a,e)}NE(a,1,c,1);NE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new sF(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",PC(a),!1;null!=a.i&&a.Z&&VC(a.Z,a.i,!0);null!=a.j&& -a.Z&&VC(a.Z,a.j,!1);g=tF(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new uF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];NE(a,1,g,0)}PC(a);return!0} -function vF(a,b){var c,d,e,f,g,i,h,l;dD(a);c=f=0;l=new AC(b,"|>",!0);e=-1<b.indexOf(tb);i=1;g=tC(l);a.tb=0;for(d=1;d<=g;++d)if(h=xC(l),Xn(h),!D(h,bh))if(D(h,tb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new hD(a,h);if(0==a.Z.t)return jD(a,"ERROR - problems in reading/processing molecule !"),UB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return jD(a,"ERROR - strange reaction - fixing !"),UB(),!1;if(3<i)return jD(a,"ERROR - strange reaction !"),UB(),!1;1<a.tb&&!e&&OC(a,xf);e&&!a.Bb&&OC(a,Zf);!e&&a.Bb&& -OC(a,Bf);e?(NE(a,1,f,1),NE(a,f+1,c-1,2),NE(a,c,a.tb,3)):NE(a,1,a.tb,0);PC(a);return!0}function Sq(a,b){a.jb=!0;a.J=b} -function Wq(a,b){var c,d;if(0==b)return!1;LE(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:$C(a);d=a.$;d.b=d.c;d.c.d=null;wF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;xF(a,uE(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new $u("Cannot redo. Index is out of range."); -if(!d.b.d)throw new $u(Zb);d.b=d.b.d;xF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Tt(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Sq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=OD(d),WC(a,d,!1),null!=a.rb&&CC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Tt(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Sq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=OD(d),WC(a,d,!1),null!=a.rb&&CC(a.rb,null));break;case 101:a.Gb&&oE(a.Gb);a.Gb=new yF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new zF(a):a.zb.ac.d.hb?AF(a.zb.ac.d): -XC(a.zb);break;case 113:a.b&&oE(a.b);a.b=new yF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,QC(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=BF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(OE,r,-1,4,1);PE(a.Z,d);a.lb=!0;a.Z=new EE(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;iD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,CF(a.Z,a.Z.D),a.Z.D=0,ME(a)):0<a.Z.E&&(a.lb=!0,DF(a.Z,a.Z.E), -a.Z.E=0,ME(a));EF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new mB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new fB(c),lB(i,g),g.d=c,Az(g.e,a);zy(a,i);a.E=i}FF(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(oE(a.o),a.o=null);0==a.Z.D&&(a.o=new yF(2,a));a.d= -18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,ME(a)),18==a.d&&(d=ko((Tq(),Uq).ac.b.pb,Ug),GF(a.Z,a.Z.D,d),ME(a)),EF(a.Z))}PC(a);return!0} -function Oq(a){var b,c,d;d=kD(a);c=j;if(a.Bb){var e,f,g;g=ms([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)BF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(HF(g[1][0],3)+HF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+IF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+IF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new JF(a,a.fb,a.tb)),c=IF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function KF(a,b,c,d){var e;e=c;var f=d,g,i;(g=LF(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=LC(a,!0)),a.w):(!a.v&&(a.v=LC(a,!1)),a.v),FF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=MF(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=MC+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",PC(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Wq(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)CF(a.Z,a.Z.D),a.Z.D=0,ME(a);else{if(106==a.c)return!0;if(108==a.c)NF(a.Z,a.Z.D,0),ME(a);else if(157==a.c)NF(a.Z,a.Z.D,1),ME(a);else if(158==a.c)NF(a.Z,a.Z.D,-1),ME(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):ME(a);else if(206<= -a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(230==a.c)a.O=3,ME(a);else if(233<=a.c&&262>a.c)PF(a.Z,!1),ME(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;GF(a.Z,a.Z.D,ko(a.zb.f.ac.b.pb,Ug));ME(a)}else if(105==a.c)QF(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=ko((Tq(),Uq).ac.b.pb,Ug),1>d.length&&(d=Nc),GF(a.Z,a.Z.D,d)),ME(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(0<a.Z.E)if(104==a.c)DF(a.Z,a.Z.E),a.Z.E= -0,ME(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Sq(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;CF(d,c);d.b[c]=0}a.Z.E=0;ME(a)}else if(201==a.c)RF(a.Z,a.Z.E),ME(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),ME(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,ME(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,ME(a);else if(206<= -a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(107==a.c){if(!a.zb.c)return!0;d=ko(a.zb.f.ac.b.pb,Ug);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;ME(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new SE(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(SF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? -(a.Z.L=c,a.Z.O=d,a.O=2,OF(a.Z)):300<a.c?(SF(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=ko((Tq(),Uq).ac.b.pb,Ug),1>d.length&&(d=Nc),GF(a.Z,1,d))):230==a.c?UC(a,null):233<=a.c&&262>a.c?(SF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,PF(a.Z,!0)):UB();ME(a)}else e=!1;e&&(EF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,PC(a))}return e} -function TF(a,b,c,d){var e,f;if(a.z||!a.hb||LF(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=UF(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else 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if(234==a.n.c)Z(a,0),a.c[a.t]=4,a.D=a.t,a.n.wb&&NF(a,a.D,1),Z(a,0),a.c[a.t]=5,a.s[a.u]=2,a.D=a.t-1,Z(a,0),a.c[a.t]=5,a.n.wb?(a.s[a.u]=1,NF(a,a.t,-1)):a.s[a.u]=2,c=3;else if(235==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.c[a.t]=5,a.D=a.t-1,Z(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(240==a.n.c)Z(a,0),a.D= -a.t,Z(a,0),a.c[a.t]=5,a.D=a.t,Z(a,0),a.D=a.t-2,Z(a,0),a.c[a.t]=5,a.s[a.u]=2,c=4;else if(260==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.c[a.t]=4,a.D=a.t-1,Z(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(261==a.n.c)Z(a,0),a.c[a.t]=4,a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),a.c[a.t]=5,a.s[a.u]=2,c=3;else if(241==a.n.c)Z(a,0),a.c[a.t]=5,a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),a.D=a.t-1,Z(a,0),a.s[a.u]=2,a.c[a.t]=5,c=4;else if(243==a.n.c)Z(a,0),a.c[a.t]=4,a.D=a.t,Z(a,0),a.D=a.t-1,Z(a,0),c=3;else if(238==a.n.c)Z(a,0),a.D=a.t,a.p=!0,Z(a,0),a.s[a.u]= -3,a.p=!1,c=2;else if(249==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.s[a.u]=2,a.c[a.t]=5,c=2;else if(250==a.n.c)Z(a,0),a.s[a.u]=2,a.c[a.t]=5,c=1;else 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function OF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])qG(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,Z(a,0),a.D=a.t,qG(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Sq(a.n,"ERROR - cannot add aromatic spiro ring 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)SF(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)SF(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)XF(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[nG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[nG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(G,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(J(LD((a.J[b]+a.J[e])/2))),a.N[c]=L(J(LD((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;XF(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(J(LD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(XF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(LD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(XF(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(LD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(CF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&pG(a,i);-1<l&&(a.D=l)} -function qG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)SF(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function pG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=UF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function nG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function rG(a,b,c){var d,e,f,g;e=dh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(lt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)lt(c[d])&&!$s(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)ft(c[d],e)&&(b[d]=g,c[d]=dh,++f);if(f==a.t)break}return g==a.t} -function QE(a){var b,c,d;b=v(OE,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{PE(a,b);c=~~(c/2)-L(J(Math.round(b[0])));d=~~(d/2)-L(J(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;RE(a)}} -function PE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function NF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=sG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Sq(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Sq(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Sq(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Sq(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Sq(a.n,"Charge change not possible on the halogen !");break;case 18:Sq(a.n, -"Use X button to change charge on the X atom !")}} -function tF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(G,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(G,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&CF(a,c);QE(a);Sq(a.n,"Smaller part(s) removed !");return 1} -function UF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function YF(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];EF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),EF(a));4==a.s[d]&&(a.s[d]=1)}} -function mG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function iD(a){var b;tG(a);b=a.s.length;a.K=v(G,k,-1,b,1);a.N=v(G,k,-1,b,1);RE(a);EF(a)} -function SF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(G,k,-1,c,1),UD(a.c,b,a.c.length),a.c=b,b=v(G,k,-1,c,1),UD(a.A,b,a.A.length),a.A=b,b=v(G,k,-1,c,1),UD(a.x,b,a.x.length),a.x=b,b=v(G,k,-1,c,1),UD(a.e,b,a.e.length),a.e=b,b=v(xs,r,1,c,0),UD(a.d,b,a.d.length),a.d=b,b=v(xs,r,1,c,0),UD(a.o,b,a.o.length),a.o=b,b=v(OE,r,-1,c,1),UD(a.J,b,a.J.length),a.J=b,b=v(OE,r,-1,c,1),UD(a.M,b,a.M.length),a.M=b,b=ms([c,7]),UD(a.G,b,a.G.length),a.G=b,c=v(G,k,-1,c,1),UD(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function mF(a,b,c,d,e,f){var g;g=L(J(LD(a.J[b]-c/2)));f||(g-=d-c);a=L(J(LD(a.M[b]-~~(e/2))));return new hz(g-1-2,a-2,d+1+4,e+4)} -function XF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(G,k,-1,b,1),UD(a.H,c,a.H.length),a.H=c,c=v(G,k,-1,b,1),UD(a.I,c,a.I.length),a.I=c,c=v(G,k,-1,b,1),UD(a.s,c,a.s.length),a.s=c,c=v(G,k,-1,b,1),UD(a.B,c,a.B.length),a.B=c,c=v(G,k,-1,b,1),UD(a.K,c,a.K.length),a.K=c,c=v(G,k,-1,b,1),UD(a.N,c,a.N.length),a.N=c,b=v(xs,r,1,b,0),UD(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function IF(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(xE(),aa);i+="JME 2013-04-10 "+new hE+"\n \n";i+=HF(a.t,3)+HF(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=$F(0.055999999999999994*(a.J[e]-c),10,4)+$F(0.055999999999999994*(g-a.M[e]),10,4)+$F(0,10,4);h=lF(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); -i+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+HF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=HF(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:uG(a,e)&&(g=2),c=HF(a.H[e],3)+HF(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=HF(a.I[e],3)+HF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=HF(a.I[e],3)+HF(a.H[e],3)),i+=c+HF(g,3)+HF(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+HF(e,4)+HF(a.A[e],4)+aa);return i+"M END\n"} -function aG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,A,K,O,W,ba,N,mc,Cc,Vf,sb,Jd,Kd,Ld,Va,Dc;o=v(G,k,-1,a.t+10,1);n=v(G,k,-1,a.t+10,1);l=v(G,k,-1,a.t+1,1);m=v(G,k,-1,7,1);sb=v(G,k,-1,a.t+1,1);w=v(vG,r,-1,a.t+1,2);H=v(vG,r,-1,a.u+1,2);mc=0;if(0==a.t)return j;tF(a,!0);Vf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Vf=!1;break}if(a.n.s&&Vf){wG(a);YF(a);xG(a,H);yG(a,w,H);var Cb,nd,$e,$b,se,od,pd,db,AH,Od,t,xa,Cm,Dm,Ks,gf,Na,Em,Fm,Gc,Gm;Cb=v(G,k,-1,a.t+1,1);nd=v(G,k,-1,a.t+1,1);db=v(zG,r,-1,a.t+1,3);var Ls=a.t,Hm, -oh,Ms,gg,uj,ye,hf;uj=v(zG,r,-1,Ls+2,3);ye=v(G,k,-1,100,1);hf=5;gg=0;ye[0]=3;uj[1]=fh;uj[2]=gh;Ms=2;if(!(3>Ls))for(;hf<ye[gg]*ye[gg];){oh=0;for(Hm=!0;Hm&&oh<=gg&&hf>=ye[oh]*ye[oh];)0==hf%ye[oh]?Hm=!1:++oh;if(Hm){uj[++Ms]=it(hf);if(Ms>=Ls)break;gg<ye.length-1&&(++gg,ye[gg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(xa=Fm=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&(Fm*=a.i[xa]);Em=a.c[t];18==Em&&(Gm=a.o[t],od=Gm.charCodeAt(0)-65+1,pd=0,1<Gm.length&&(pd=Gm.charCodeAt(1)-97),0>od&&(od=0),0>pd&&(pd=0),Em=28*od+pd); -gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Gc=1;db[t]=it(Fm);Gc*=126;db[t]=dt(db[t],it(a.x[t]*Gc));Gc*=7;db[t]=dt(db[t],it(gf*Gc));Gc*=7;db[t]=dt(db[t],it(Em*Gc));Gc*=783;db[t]=dt(db[t],it(a.z[t]*Gc))}for(se=0;!rG(a,Cb,db);){Ks=!1;for(t=1;t<=a.t;++t)Cb[t]!=nd[t]&&(nd[t]=Cb[t],Ks=!0);if(Ks){for(t=1;t<=a.t;++t){db[t]=eh;for(xa=1;xa<=a.z[t];++xa)db[t]=mt(db[t],uj[Cb[a.G[t][xa]]])}se=0}else if(0<se){for(t=1;t<=a.t;++t)db[t]=eh;t=1;a:for(;t<=a.t- -1;++t)for(xa=t+1;xa<=a.t;++xa)if(Cb[t]==Cb[xa]){db[t]=fh;break a}}else{for(t=1;t<=a.t;++t){db[t]=eh;for(xa=1;xa<=a.z[t];++xa)$e=a.G[t][xa],db[t]=mt(db[t],it(a.c[$e]*a.i[nG(a,t,$e)]))}se=1}rG(a,Cb,db);for(t=1;t<=a.t;++t)db[t]=it(nd[t]*a.t+Cb[t])}for(t=1;t<=a.t;++t)nd[t]=Cb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(nd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];nd[t]=nd[Na];nd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Cb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Cb[a.H[t]],a.I[t]=Cb[a.I[t]],a.H[t]>a.I[t]&&(Od=a.H[t],a.H[t]=a.I[t],a.I[t]=Od,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Dm=Cm= -a.t;$b=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Cm?(Cm=a.H[xa],Dm=a.I[xa],$b=xa):a.H[xa]==Cm&&a.I[xa]<Dm&&(Dm=a.I[xa],$b=xa);Od=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Od;Od=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Od;Od=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Od;Od=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Od;AH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=AH}iD(a);EF(a);xG(a,H);yG(a,w,H)}else{xG(a,H);a.i=v(G,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(G,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for(ba=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=sb[c]){Cc=!0;for(K=1;K<=mc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Cc=!1;break}Cc&&(++mc,o[mc]=c,n[mc]=g)}}else m[++N]=g;if(0==N){if(Dc==a.t)break;c=l[ba--]}else if(1==N)sb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++ba]=c;e=0;for(q=1;q<=N;++q)if(h=nG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=nG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);sb[e]=c;c=e;a.b[e]=++Dc}}sb=v(G,k,-1,a.t+1,1);b=v(G,k,-1,a.t+1,1);O=v(vG,r,-1,a.t+1,2);Jd=v(vG,r,-1,a.t+1,2);f=Dc=ba=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(sb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){N=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=mc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++N,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==ba)break a;Jd[c]=!0;c=l[ba--]}else break}f=c;c=e;1<N&&(l[++ba]=f,O[e]=!0)}Kd=v(G,k,-1,a.u+1,1);Ld=v(G,k,-1,a.t+1,1);if(a.n.Jb){var CH=sb,NL=mc,Ns,DH,ph,ze,Os,Ps,Ma,vj,Qs;ph=v(G,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)ph[b[Ma]]=Ma;Os=v(vG, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Ns=b[Ma],DH=CH[Ns],ze=nG(a,Ns,DH),0!=ze&&(AG(a,ze,ph,Kd,H),Os[ze]=!0);for(Ma=1;Ma<=a.u;++Ma)Os[Ma]||AG(a,Ma,ph,Kd,H);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Ps=Qs=0;for(vj=1;vj<=a.z[Ma];++vj){ze=nG(a,Ma,a.G[Ma][vj]);if(5==a.i[ze])continue a;1==a.s[ze]&&0!=BG(a,ze,Ma)&&++Qs;2==a.s[ze]&&(Ps=a.G[Ma][vj])}if(0!=Qs)if(0<Ps){var ha=a,FH=Ma,jf=ph,Tc=Ld,oc=void 0,wj=void 0,Hc=void 0,Ae=void 0,Ic=void 0,Im=void 0,Jm=void 0,Km=void 0,Pd=void 0,Uc=void 0,Vc=void 0, -Rs=void 0,xj=void 0,Qd=void 0,yj=void 0,Be=void 0,zj=void 0,Ss=void 0,Aj=void 0,Ce=void 0,GH=void 0,kf=void 0,HH=void 0,Ts=void 0,Bj=void 0,lf=void 0,Vc=1,wj=FH,oc=v(G,k,-1,ha.t+1,1);for(oc[1]=FH;;){Rs=!1;for(Uc=1;Uc<=ha.z[wj];++Uc)if(Hc=ha.G[wj][Uc],!(Hc==oc[1]||Hc==oc[Vc-1]))if(Ae=nG(ha,wj,Hc),2==ha.s[Ae]&&5!=ha.i[Ae]){wj=oc[++Vc]=Hc;Rs=!0;break}if(!Rs)break}if(!(0==Vc%2||2>ha.z[oc[Vc]]||3<ha.z[oc[Vc]])){lf=oc[1];Ic=oc[~~((Vc+1)/2)];Pd=oc[Vc];kf=Ce=Be=Qd=0;Ts=Ss=!1;for(Uc=1;Uc<=ha.z[lf];++Uc)Hc= -ha.G[lf][Uc],Ae=nG(ha,lf,Hc),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Qd?Qd=Hc:Be=Hc);0<jf[Be]&&jf[Qd]>jf[Be]&&(Im=Qd,Qd=Be,Be=Im);xj=Qd;0==Qd&&(xj=Be,Ss=!0);for(Uc=1;Uc<=ha.z[Pd];++Uc)Hc=ha.G[Pd][Uc],Ae=nG(ha,Pd,Hc),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Ce?Ce=Hc:kf=Hc);0<jf[kf]&&jf[Ce]>jf[kf]&&(Im=Ce,Ce=kf,kf=Im);Aj=Ce;0==Ce&&(Aj=kf,Ts=!0);yj=BG(ha,nG(ha,lf,Qd),lf);zj=BG(ha,nG(ha,lf,Be),lf);GH=BG(ha,nG(ha,Pd,Ce),Pd);HH=BG(ha,nG(ha,Pd,kf),Pd);1<(0>yj+zj?-(yj+zj):yj+zj)||0!=GH||0!=HH?Sq(ha.n,"Bad stereoinfo on allene !"): -(Jm=ha.J[oc[Vc-1]]-ha.J[Pd],Km=ha.M[oc[Vc-1]]-ha.M[Pd],Bj=Math.sqrt(Jm*Jm+Km*Km),0.001>Bj&&(Bj=0.001),0<(ha.M[Aj]-ha.M[oc[Vc-1]])*(Jm/Bj)-(ha.J[Aj]-ha.J[oc[Vc-1]])*(Km/Bj)?Tc[Ic]=1:Tc[Ic]=-1,Ss&&(Tc[Ic]*=-1),Ts&&(Tc[Ic]*=-1),xj==Qd&&0>yj&&(Tc[Ic]*=-1),xj==Be&&0>zj&&(Tc[Ic]*=-1),jf[xj]>jf[Aj]&&(Tc[Ic]*=-1))}}else b:{var ob=a,Ya=Ma,Us=CH,IH=ph,JH=o,KH=n,OL=NL,Lm=Ld,Mm=void 0,Wc=void 0,Vs=void 0,qh=void 0,Ba=void 0,rh=void 0,rd=void 0,Cj=void 0,Rd=void 0,Lb=void 0,da=void 0,$=void 0,De=void 0,Nm=void 0, -Xc=void 0,F=void 0,Om=void 0,$=v(G,k,-1,4,1),Nm=v(G,k,-1,4,1),Dj=void 0,Yc=void 0,Pm=void 0,Qm=void 0,Ws=void 0,Ej=void 0,Ej=-1;0<Us[Ya]&&($[++Ej]=Us[Ya]);for(Yc=1;Yc<=OL;++Yc)JH[Yc]==Ya&&($[++Ej]=KH[Yc]),KH[Yc]==Ya&&($[++Ej]=JH[Yc]);for(Yc=Ej+1;Yc<ob.z[Ya];++Yc){Ws=ob.t+1;Pm=1;c:for(;Pm<=ob.z[Ya];++Pm){Dj=ob.G[Ya][Pm];for(Qm=0;Qm<Yc;++Qm)if(Dj==$[Qm])continue c;IH[Dj]<Ws&&(Ws=IH[Dj],$[Yc]=Dj)}}0==Us[Ya]&&0<ob.x[Ya]?($[3]=$[2],$[2]=$[1],$[1]=$[0],$[0]=-1):0<ob.x[Ya]&&($[3]=$[2],$[2]=$[1],$[1]=-1); -for(Ba=Cj=rh=qh=Om=rd=Lb=0;4>Ba;++Ba)0>=$[Ba]||(Mm=nG(ob,Ya,$[Ba]),Nm[Ba]=BG(ob,Mm,Ya),0<Nm[Ba]?(++Lb,Om=$[Ba],rh=$[Ba]):0>Nm[Ba]?(++rd,qh=$[Ba],rh=$[Ba]):Cj=$[Ba]);Rd=Lb+rd;F=v(G,k,-1,4,1);Xc=0;if(3==ob.z[Ya]){if(1==Lb&&1==rd||3==Rd&&0<Lb&&0<rd){Sq(ob.n,"Error in C3H stereospecification !");break b}De=$[0];1==Rd?De=rh:2==Rd&&(De=Cj);da=lG(ob,Ya,De,$);F[0]=rh;F[1]=-1;F[2]=da[2];F[3]=da[1];0<Lb?Xc=1:Xc=-1}else if(4==ob.z[Ya])if(1==Rd)da=lG(ob,Ya,rh,$),F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0< -Lb?Xc=1:Xc=-1;else{De=$[0];1<Cj&&(De=Cj);1==Lb?De=Om:1==rd&&(De=qh);da=lG(ob,Ya,De,$);Wc=v(G,k,-1,4,1);for(Ba=0;4>Ba;++Ba)Mm=nG(ob,Ya,da[Ba]),Wc[Ba]=BG(ob,Mm,Ya);if(4==Rd){if(0==Lb||0==rd){Sq(ob.n,"Error in C4 stereospecification !");break b}if(1==Lb||1==rd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],Xc=Wc[0];else{for(Ba=0;4>Ba;++Ba)-1==Wc[Ba]&&(Wc[Ba]=0);Rd=2}}else if(3==Rd)if(3==Lb||3==rd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0<Lb?Xc=-1:Xc=1;else{1==Lb?Lb=Vs=1:rd=Vs=-1;for(Ba=0;4>Ba;++Ba)Wc[Ba]== -Vs&&(Wc[Ba]=0);Rd=2}if(2==Rd)if(1==Lb&&1==rd)da[1]==qh?(da[1]=da[2],da[2]=da[3]):da[2]==qh&&(da[2]=da[3]),F[0]=Om,F[1]=qh,F[2]=da[2],F[3]=da[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){Sq(ob.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(F[0]=da[0],F[1]=da[2],F[2]=da[1],F[3]=da[3]):(F[0]=da[1],F[1]=da[3],F[2]=da[2],F[3]=da[0]);1<Lb?Xc=1:Xc=-1}}var jb=void 0;$[0]==F[1]?(jb=F[0],F[0]=F[1],F[1]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[0]==F[2]?(jb=F[2],F[2]=F[0],F[0]=jb,jb=F[1],F[1]=F[3],F[3]= -jb):$[0]==F[3]&&(jb=F[3],F[3]=F[0],F[0]=jb,jb=F[1],F[1]=F[2],F[2]=jb);$[1]==F[2]?(jb=F[1],F[1]=F[2],F[2]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[1]==F[3]&&(jb=F[1],F[1]=F[3],F[3]=jb,jb=F[2],F[2]=F[3],F[3]=jb);F[2]==$[2]?Lm[Ya]=1:F[2]==$[3]?Lm[Ya]=-1:Sq(ob.n,"Error in stereoprocessing ! - t30");Lm[Ya]*=Xc}}}Va=new TD;i=v(G,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];O[c]&&(Va.b.b+=ta);0<sb[q]&&CG(a,c,sb[c],Va,Kd);var sh=w[c],Eb=void 0,Fj=void 0,th=void 0,S=void 0,S=Nc,Eb=!1;0!=a.A[c]&& -(Eb=!0);0!=Ld[c]&&(Eb=!0);th=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){th=a.q[Fj][1];break}-1<th&&(Eb=!0);a.n.Ib&&0<a.e[c]&&(Eb=!0,th=1);switch(a.c[c]){case 2:S=Bb;break;case 3:sh?S="c":S=Hb;break;case 4:sh?(S=yf,0<a.x[c]&&(Eb=!0)):S=ec;break;case 5:sh?S="o":S=lc;break;case 7:sh?(S="p",0<a.x[c]&&(Eb=!0)):S=pc;break;case 8:sh?S=kg:S=Ac;break;case 13:sh?S=og:S=Ec;Eb=!0;break;case 6:S=Fc;Eb=!0;break;case 9:S=Rb;break;case 10:S=Mb;break;case 11:S=Gb;break;case 12:S=Xb;break;case 1:S=Vb;Eb=!0;break;case 19:S= -qc;Eb=!0;break;case 20:S=rc;Eb=!0;break;case 21:S=sc;Eb=!0;break;case 22:S=tc;Eb=!0;break;case 18:Eb=!0,S=a.o[c],(D(S,va)||D(S,Sc)||D(S,xb))&&(Eb=!1)}Eb&&(S=Oc+S,1==Ld[c]?S+=vb:-1==Ld[c]&&(S+=wb),1==a.x[c]?S+=Vb:1<a.x[c]&&(S+=Vb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?S+=wa:S+=Aa,1<Nj(a.A[c])&&(S+=Nj(a.A[c]))),-1<th&&(S+=mb+th),S+=Qc);mn(Va.b,S);for(A=1;A<=mc;++A)if(o[A]==c||n[A]==c)d=n[A],d==c&&(d=o[A]),i[c]<i[d]&&CG(a,o[A],n[A],Va,Kd),9<A&&(Va.b.b+="%"),ln(Va,j+(new R(A)).b);Jd[c]&&(Va.b.b+=ua)}return Va.b.b} -function CF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)$C(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function DF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&CF(a,c);0==a.z[d]&&CF(a,d)} -function wG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=nG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&CF(a,c)}}}function tG(a){var b;b=a.c.length;a.G=ms([b,7]);a.z=v(G,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function yG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(G,k,-1,a.u+1,1);o=v(vG,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[nG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:uG(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(vG,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function RE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(J(LD((a.J[b]+a.J[c])/2))),a.N[d]=L(J(LD((a.M[b]+a.M[c])/2)))}function xG(a,b){var c;for(c=1;c<=a.u;++c)nF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function lF(a,b){var c;c=(xE(),SC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function uG(a,b){return 2==a.s[b]?!0:!1}function nF(a,b,c){var d,e,f,g;g=1;a.b=v(G,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function QF(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=ms([b+5,2]),UD(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function QC(a){var b;a.y=0;a.r=0;aG(a);for(b=1;b<=a.t;++b)a.D=b,QF(a);a.D=0} -function BF(a){var b,c;b=v(OE,r,-1,4,1);PE(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function KE(a,b){var c,d,e,f,g,i,h,l;c=v(OE,r,-1,4,1);PE(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;PE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function ZF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function GF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&ND(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Vb);g=Mj(c.indexOf(wa),c.indexOf(Aa));if(-1<d){i=fo(c,d+1);try{a.n.y=hC(i,10)}catch(h){if(h=Hi(h),y(h,118))a.n.y=0;else throw h;}a.D=b;QF(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Hb)?3:D(d,Bb)?2:D(d,ec)?4:D(d,lc)?5:D(d,pc)?7:D(d,Ac)?8:D(d,Rb)?9:D(d,Mb)?10:D(d,Gb)?11:D(d,Xb)?12:D(d,Vb)?1:D(d,Ec)?13:D(d,Fc)?6:D(d,qc)?19:D(d,rc)?20:D(d,sc)?21:D(d,tc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=MD(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=MD(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=MD(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=MD(c,g++);for(;45==e;)--d,e=MD(c,g++)}a.A[b]=d}}} -function VC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new BC(b);try{for(;b.k=uC(b,b.b),b.k<b.j;)d=HD(hC(xC(b),10)).b,c=e=HD(hC(xC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Hi(f),y(f,118))jn(f);else throw f;}}function CG(a,b,c,d,e){b=nG(a,b,c);5!=a.i[b]&&uG(a,b)?d.b.b+=rb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),mn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} -function RF(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Sq(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Sq(a.n,"Stereomarking allowed only on single and double bonds!")} -function AG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=nG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=nG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=nG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=nG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Sq(a.n,"Not unique E/Z geometry !");else{i=nG(a,b,e);f=nG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=nG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function sG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=nG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(uG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function BG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function EF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=sG(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function SE(a){kG(this);this.n=a;this.y=this.u=this.t=0} -function sF(a,b){var c,d,e,f,g,i,h;SE.call(this,a);f=j;i=qF(b);if(null!=i){h=new AC(b,i,!0);for(e=1;4>=e;++e)f=rF(h,i);g=HD(hC(Xn(f.substr(0,3)),10)).b;c=HD(hC(Xn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)SF(this),f=rF(h,i),this.J[e]=(new GD(DD(Xn(f.substr(0,10))))).b,this.M[e]=-(new GD(DD(Xn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Xn(f.substr(31,d-31)),GF(this,e,d),62<=f.length&&(f=Xn(f.substr(60,3)),0<f.length&&(f=HD(hC(f,10)).b,0<f&&(this.D=e,a.y=f,QF(this),this.D=0)));for(e=1;e<=c;++e)XF(this), -f=rF(h,i),this.H[e]=HD(hC(Xn(f.substr(0,3)),10)).b,this.I[e]=HD(hC(Xn(f.substr(3,3)),10)).b,g=HD(hC(Xn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=HD(hC(Xn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);tG(this);ZF(this);QE(this);for(iD(this);(h.k=uC(h,h.b),h.k<h.j)&&!(null==(f=xC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new zC(f);xC(g);xC(g);i=HD(hC(xC(g),10)).b; -for(e=1;e<=i;++e)c=HD(hC(xC(g),10)).b,this.A[c]=HD(hC(xC(g),10)).b}if(0==f.indexOf("M APO")){g=new zC(f);xC(g);xC(g);i=HD(hC(xC(g),10)).b;for(e=1;e<=i;++e)c=HD(hC(xC(g),10)).b,f=HD(hC(xC(g),10)).b,this.D=c,Z(this,0),GF(this,this.t,qc+f),this.D=0}}wG(this);iD(this)}} -function hD(a,b){var c,d,e,f,g;SE.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));ND(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new zC(b);d=HD(hC(xC(f),10)).b;e=HD(hC(xC(f),10)).b;for(c=1;c<=d;++c)g=xC(f),SF(this),GF(this,this.t,g),this.J[c]=(new GD(DD(xC(f)))).b,this.M[c]=-(new GD(DD(xC(f)))).b;for(c=1;c<=e;++c)if(XF(this),this.H[c]=HD(hC(xC(f),10)).b,this.I[c]=HD(hC(xC(f),10)).b,this.s[c]=HD(hC(xC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else if(11==this.s[c]||12==this.s[c]||13==this.s[c]||14==this.s[c])this.B[c]=this.s[c],this.s[c]=9;tG(this);ZF(this);QE(this)}catch(i){i=Hi(i);if(y(i,118)){i.Bc();this.t=0;return}throw i;}wG(this);iD(this)}} -function uF(a,b,c){var d,e,f;SE.call(this,a);f=v(G,k,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.b[a]==c&&(SF(this),this.c[this.t]=b.c[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.e[this.t]=b.e[a],this.d[this.t]=b.d[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))XF(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.f[this.u]=b.f[a];for(a= -1;a<=b.y;++a)d=b.q[a][0],d==c&&(++this.y,this.q[this.y][0]=f[d],this.q[this.y][1]=b.q[a][1]);this.k=b.k;iD(this);QE(this)} -function JF(a,b,c){var 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-f.n.c&&(ca=g,i=J,B=G,ca.o&&(nF(ca,!1),oF(ca,BF(ca,i,B,5,!0)))),106==f.n.c&&GF(f,f.H[f.E],f.I[f.E]))){ca=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++ca;if(ca>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;Y(g,(yA(),FA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],mF(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(Y(e,(yA(),DA)),Z(e,c-1,0,c-1,b-1)):(Y(e,MA(qD)),Z(e,c-1,0,c-1,b-1),Y(e,qD),Z(e,c-2,0,c-2,b-1),Y(e,SE),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),Y(e,(yA(),IA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new ZA(Yb,0,13),a.W=new OB(a.T),null!=a.bb&&(d=PB(a.W,a.bb),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(yA(),EA)),wF(e,a.T),xF(e,a.bb,c,b)));yF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function uF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,k,-1,9,1);l=v(H,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(nF(b,!1),oF(b,BF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function HF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;Y(d,qD);lB(d,0,0,b,c);a.nb?(Y(d,(yA(),DA)),c=13*(a.Y+a.S),mF(d,c,0,b-c-1,2*a.Y+a.S-1)):(Y(d,MA(qD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,SE),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)lF(a,d,b,1),lF(a,d,b,2);a.c=c;yF(a.Ob,a.Lb,0,0)}} -function rF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);qF(a,b,c+m-i,f,d-4-i-1,e,h)} -function IF(a,b){var c,d,e,f,g,i,h;vD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=JF(b);h=new SC(b,g,!0);d=j;for(c=1;5>=c;++c)d=KF(h,g);c=$D(zC(bo(d.substr(0,3)),10)).b;f=$D(zC(bo(d.substr(3,3)),10)).b;KF(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=KF(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new LF(a,e)}fF(a,1,c,1);fF(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new LF(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",gD(a),!1;null!=a.i&&a.Z&&mD(a.Z,a.i,!0);null!=a.j&& -a.Z&&mD(a.Z,a.j,!1);g=MF(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new NF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];fF(a,1,g,0)}gD(a);return!0} -function OF(a,b){var c,d,e,f,g,i,h,l;vD(a);c=f=0;l=new SC(b,"|>",!0);e=-1<b.indexOf(tb);i=1;g=LC(l);a.tb=0;for(d=1;d<=g;++d)if(h=PC(l),bo(h),!D(h,dh))if(D(h,tb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new zD(a,h);if(0==a.Z.t)return BD(a,"ERROR - problems in reading/processing molecule !"),lC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return BD(a,"ERROR - strange reaction - fixing !"),lC(),!1;if(3<i)return BD(a,"ERROR - strange reaction !"),lC(),!1;1<a.tb&&!e&&fD(a,Af);e&&!a.Bb&&fD(a,bg);!e&&a.Bb&& -fD(a,Ef);e?(fF(a,1,f,1),fF(a,f+1,c-1,2),fF(a,c,a.tb,3)):fF(a,1,a.tb,0);gD(a);return!0}function jr(a,b){a.jb=!0;a.J=b} -function nr(a,b){var c,d;if(0==b)return!1;dF(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:rD(a);d=a.$;d.b=d.c;d.c.d=null;PF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;QF(a,NE(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new uv("Cannot redo. Index is out of range."); -if(!d.b.d)throw new uv(bc);d.b=d.b.d;QF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=lu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(jr(a,fc+(a.Db.b+1)+ea+a.Db.d),d=fE(d),nD(a,d,!1),null!=a.rb&&UC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=lu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(jr(a,fc+(a.Db.b+1)+ea+a.Db.d),d=fE(d),nD(a,d,!1),null!=a.rb&&UC(a.rb,null));break;case 101:a.Gb&&HE(a.Gb);a.Gb=new RF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new SF(a):a.zb.ac.d.hb?TF(a.zb.ac.d): -oD(a.zb);break;case 113:a.b&&HE(a.b);a.b=new RF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,hD(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=UF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(gF,r,-1,4,1);hF(a.Z,d);a.lb=!0;a.Z=new XE(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;AD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,VF(a.Z,a.Z.D),a.Z.D=0,eF(a)):0<a.Z.E&&(a.lb=!0,WF(a.Z,a.Z.E), -a.Z.E=0,eF(a));XF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new EB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new xB(c),DB(i,g),g.d=c,Sz(g.e,a);Qy(a,i);a.E=i}YF(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(HE(a.o),a.o=null);0==a.Z.D&&(a.o=new RF(2,a));a.d= -18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,eF(a)),18==a.d&&(d=ko((kr(),lr).ac.b.pb,Wg),ZF(a.Z,a.Z.D,d),eF(a)),XF(a.Z))}gD(a);return!0} -function fr(a){var b,c,d;d=CD(a);c=j;if(a.Bb){var e,f,g;g=Es([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)UF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+($F(g[1][0],3)+$F(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+aG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+aG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new bG(a,a.fb,a.tb)),c=aG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function cG(a,b,c,d){var e;e=c;var f=d,g,i;(g=dG(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=cD(a,!0)),a.w):(!a.v&&(a.v=cD(a,!1)),a.v),YF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=eG(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=dD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",gD(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=nr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)VF(a.Z,a.Z.D),a.Z.D=0,eF(a);else{if(106==a.c)return!0;if(108==a.c)fG(a.Z,a.Z.D,0),eF(a);else if(157==a.c)fG(a.Z,a.Z.D,1),eF(a);else if(158==a.c)fG(a.Z,a.Z.D,-1),eF(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):eF(a);else if(206<= -a.c&&229>=a.c)a.O=2,gG(a.Z),eF(a);else if(230==a.c)a.O=3,eF(a);else if(233<=a.c&&262>a.c)hG(a.Z,!1),eF(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;ZF(a.Z,a.Z.D,ko(a.zb.f.ac.b.pb,Wg));eF(a)}else if(105==a.c)iG(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=ko((kr(),lr).ac.b.pb,Wg),1>d.length&&(d=Qc),ZF(a.Z,a.Z.D,d)),eF(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,gG(a.Z),eF(a);else 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kF(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(kG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? -(a.Z.L=c,a.Z.O=d,a.O=2,gG(a.Z)):300<a.c?(kG(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=ko((kr(),lr).ac.b.pb,Wg),1>d.length&&(d=Qc),ZF(a.Z,1,d))):230==a.c?lD(a,null):233<=a.c&&262>a.c?(kG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,hG(a.Z,!0)):lC();eF(a)}else e=!1;e&&(XF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,gD(a))}return e} -function lG(a,b,c,d){var e,f;if(a.z||!a.hb||dG(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=mG(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)kG(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)kG(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)pG(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[GG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[GG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(dE((a.J[b]+a.J[e])/2))),a.N[c]=L(K(dE((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;pG(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(dE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(dE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(pG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(dE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(dE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(pG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(dE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(dE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(VF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&IG(a,i);-1<l&&(a.D=l)} -function JG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)kG(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function IG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=mG(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function GG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function KG(a,b,c){var d,e,f,g;e=fh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Dt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Dt(c[d])&&!rt(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)xt(c[d],e)&&(b[d]=g,c[d]=fh,++f);if(f==a.t)break}return g==a.t} -function iF(a){var b,c,d;b=v(gF,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{hF(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;jF(a)}} -function hF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function fG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=LG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&jr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?jr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?jr(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?jr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:jr(a.n,"Charge change not possible on the halogen !");break;case 18:jr(a.n, -"Use X button to change charge on the X atom !")}} -function MF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&VF(a,c);iF(a);jr(a.n,"Smaller part(s) removed !");return 1} -function mG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function qG(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];XF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),XF(a));4==a.s[d]&&(a.s[d]=1)}} -function FG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function AD(a){var b;MG(a);b=a.s.length;a.K=v(H,k,-1,b,1);a.N=v(H,k,-1,b,1);jF(a);XF(a)} -function kG(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,k,-1,c,1),mE(a.c,b,a.c.length),a.c=b,b=v(H,k,-1,c,1),mE(a.A,b,a.A.length),a.A=b,b=v(H,k,-1,c,1),mE(a.x,b,a.x.length),a.x=b,b=v(H,k,-1,c,1),mE(a.e,b,a.e.length),a.e=b,b=v(Ps,r,1,c,0),mE(a.d,b,a.d.length),a.d=b,b=v(Ps,r,1,c,0),mE(a.o,b,a.o.length),a.o=b,b=v(gF,r,-1,c,1),mE(a.J,b,a.J.length),a.J=b,b=v(gF,r,-1,c,1),mE(a.M,b,a.M.length),a.M=b,b=Es([c,7]),mE(a.G,b,a.G.length),a.G=b,c=v(H,k,-1,c,1),mE(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function FF(a,b,c,d,e,f){var g;g=L(K(dE(a.J[b]-c/2)));f||(g-=d-c);a=L(K(dE(a.M[b]-~~(e/2))));return new zz(g-1-2,a-2,d+1+4,e+4)} -function pG(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,k,-1,b,1),mE(a.H,c,a.H.length),a.H=c,c=v(H,k,-1,b,1),mE(a.I,c,a.I.length),a.I=c,c=v(H,k,-1,b,1),mE(a.s,c,a.s.length),a.s=c,c=v(H,k,-1,b,1),mE(a.B,c,a.B.length),a.B=c,c=v(H,k,-1,b,1),mE(a.K,c,a.K.length),a.K=c,c=v(H,k,-1,b,1),mE(a.N,c,a.N.length),a.N=c,b=v(Ps,r,1,b,0),mE(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function aG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(QE(),aa);i+="JME 2013-04-10 "+new AE+"\n \n";i+=$F(a.t,3)+$F(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=sG(0.055999999999999994*(a.J[e]-c),10,4)+sG(0.055999999999999994*(g-a.M[e]),10,4)+sG(0,10,4);h=EF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+$F(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=$F(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:NG(a,e)&&(g=2),c=$F(a.H[e],3)+$F(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=$F(a.I[e],3)+$F(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=$F(a.I[e],3)+$F(a.H[e],3)),i+=c+$F(g,3)+$F(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+$F(e,4)+$F(a.A[e],4)+aa);return i+"M END\n"} -function tG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,B,J,N,W,ca,M,lc,Dc,Xf,pb,Nd,Od,Pd,Va,Ec;o=v(H,k,-1,a.t+10,1);n=v(H,k,-1,a.t+10,1);l=v(H,k,-1,a.t+1,1);m=v(H,k,-1,7,1);pb=v(H,k,-1,a.t+1,1);w=v(OG,r,-1,a.t+1,2);G=v(OG,r,-1,a.u+1,2);lc=0;if(0==a.t)return j;MF(a,!0);Xf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Xf=!1;break}if(a.n.s&&Xf){PG(a);qG(a);QG(a,G);RG(a,w,G);var Db,sd,bf,$b,xe,td,ud,cb,RH,Sd,t,va,Nm,Om,Us,jf,Na,Pm,Qm,Hc,Rm;Db=v(H,k,-1,a.t+1,1);sd=v(H,k,-1,a.t+1,1);cb=v(SG,r,-1,a.t+1,3);var Vs=a.t,Sm, -sh,Ws,ig,Cj,De,kf;Cj=v(SG,r,-1,Vs+2,3);De=v(H,k,-1,100,1);kf=5;ig=0;De[0]=3;Cj[1]=hh;Cj[2]=ih;Ws=2;if(!(3>Vs))for(;kf<De[ig]*De[ig];){sh=0;for(Sm=!0;Sm&&sh<=ig&&kf>=De[sh]*De[sh];)0==kf%De[sh]?Sm=!1:++sh;if(Sm){Cj[++Ws]=At(kf);if(Ws>=Vs)break;ig<De.length-1&&(++ig,De[ig]=kf)}kf+=2}for(t=1;t<=a.t;++t){for(va=Qm=1;va<=a.u;++va)(a.H[va]==t||a.I[va]==t)&&(Qm*=a.i[va]);Pm=a.c[t];18==Pm&&(Rm=a.o[t],td=Rm.charCodeAt(0)-65+1,ud=0,1<Rm.length&&(ud=Rm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Pm=28*td+ud); -jf=0;-2>a.A[t]?jf=1:-2==a.A[t]?jf=2:-1==a.A[t]?jf=3:1==a.A[t]?jf=4:2==a.A[t]?jf=5:2<a.A[t]&&(jf=6);Hc=1;cb[t]=At(Qm);Hc*=126;cb[t]=vt(cb[t],At(a.x[t]*Hc));Hc*=7;cb[t]=vt(cb[t],At(jf*Hc));Hc*=7;cb[t]=vt(cb[t],At(Pm*Hc));Hc*=783;cb[t]=vt(cb[t],At(a.z[t]*Hc))}for(xe=0;!KG(a,Db,cb);){Us=!1;for(t=1;t<=a.t;++t)Db[t]!=sd[t]&&(sd[t]=Db[t],Us=!0);if(Us){for(t=1;t<=a.t;++t){cb[t]=gh;for(va=1;va<=a.z[t];++va)cb[t]=Et(cb[t],Cj[Db[a.G[t][va]]])}xe=0}else if(0<xe){for(t=1;t<=a.t;++t)cb[t]=gh;t=1;a:for(;t<=a.t- -1;++t)for(va=t+1;va<=a.t;++va)if(Db[t]==Db[va]){cb[t]=hh;break a}}else{for(t=1;t<=a.t;++t){cb[t]=gh;for(va=1;va<=a.z[t];++va)bf=a.G[t][va],cb[t]=Et(cb[t],At(a.c[bf]*a.i[GG(a,t,bf)]))}xe=1}KG(a,Db,cb);for(t=1;t<=a.t;++t)cb[t]=At(sd[t]*a.t+Db[t])}for(t=1;t<=a.t;++t)sd[t]=Db[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(sd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];sd[t]=sd[Na];sd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Db[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Db[a.H[t]],a.I[t]=Db[a.I[t]],a.H[t]>a.I[t]&&(Sd=a.H[t],a.H[t]=a.I[t],a.I[t]=Sd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Om=Nm= -a.t;$b=0;for(va=t;va<=a.u;++va)a.H[va]<Nm?(Nm=a.H[va],Om=a.I[va],$b=va):a.H[va]==Nm&&a.I[va]<Om&&(Om=a.I[va],$b=va);Sd=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Sd;Sd=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Sd;Sd=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Sd;Sd=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Sd;RH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=RH}AD(a);XF(a);QG(a,G);RG(a,w,G)}else{QG(a,G);a.i=v(H,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,k,-1,a.t+1,1);Ec=1;a.b[1]=1;for(ca=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=pb[c]){Dc=!0;for(J=1;J<=lc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Dc=!1;break}Dc&&(++lc,o[lc]=c,n[lc]=g)}}else m[++M]=g;if(0==M){if(Ec==a.t)break;c=l[ca--]}else if(1==M)pb[m[1]]=c,c=m[1],a.b[c]=++Ec;else{l[++ca]=c;e=0;for(q=1;q<=M;++q)if(h=GG(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=GG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);pb[e]=c;c=e;a.b[e]=++Ec}}pb=v(H,k,-1,a.t+1,1);b=v(H,k,-1,a.t+1,1);N=v(OG,r,-1,a.t+1,2);Nd=v(OG,r,-1,a.t+1,2);f=Ec=ca=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(pb[c]=f);b[++Ec]=c;for(a.b[c]=0;;){M=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=lc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++M,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==ca)break a;Nd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,N[e]=!0)}Od=v(H,k,-1,a.u+1,1);Pd=v(H,k,-1,a.t+1,1);if(a.n.Jb){var TH=pb,fM=lc,Xs,UH,th,Ee,Ys,Zs,Ma,Dj,$s;th=v(H,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)th[b[Ma]]=Ma;Ys=v(OG, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Xs=b[Ma],UH=TH[Xs],Ee=GG(a,Xs,UH),0!=Ee&&(TG(a,Ee,th,Od,G),Ys[Ee]=!0);for(Ma=1;Ma<=a.u;++Ma)Ys[Ma]||TG(a,Ma,th,Od,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Zs=$s=0;for(Dj=1;Dj<=a.z[Ma];++Dj){Ee=GG(a,Ma,a.G[Ma][Dj]);if(5==a.i[Ee])continue a;1==a.s[Ee]&&0!=UG(a,Ee,Ma)&&++$s;2==a.s[Ee]&&(Zs=a.G[Ma][Dj])}if(0!=$s)if(0<Zs){var ha=a,WH=Ma,lf=th,Vc=Pd,nc=void 0,Ej=void 0,Ic=void 0,Fe=void 0,Jc=void 0,Tm=void 0,Um=void 0,Vm=void 0,Td=void 0,Wc=void 0,Xc=void 0, -at=void 0,Fj=void 0,Ud=void 0,Gj=void 0,Ge=void 0,Hj=void 0,bt=void 0,Ij=void 0,He=void 0,XH=void 0,mf=void 0,YH=void 0,ct=void 0,Jj=void 0,nf=void 0,Xc=1,Ej=WH,nc=v(H,k,-1,ha.t+1,1);for(nc[1]=WH;;){at=!1;for(Wc=1;Wc<=ha.z[Ej];++Wc)if(Ic=ha.G[Ej][Wc],!(Ic==nc[1]||Ic==nc[Xc-1]))if(Fe=GG(ha,Ej,Ic),2==ha.s[Fe]&&5!=ha.i[Fe]){Ej=nc[++Xc]=Ic;at=!0;break}if(!at)break}if(!(0==Xc%2||2>ha.z[nc[Xc]]||3<ha.z[nc[Xc]])){nf=nc[1];Jc=nc[~~((Xc+1)/2)];Td=nc[Xc];mf=He=Ge=Ud=0;ct=bt=!1;for(Wc=1;Wc<=ha.z[nf];++Wc)Ic= -ha.G[nf][Wc],Fe=GG(ha,nf,Ic),1!=ha.s[Fe]||5==ha.i[Fe]||(0==Ud?Ud=Ic:Ge=Ic);0<lf[Ge]&&lf[Ud]>lf[Ge]&&(Tm=Ud,Ud=Ge,Ge=Tm);Fj=Ud;0==Ud&&(Fj=Ge,bt=!0);for(Wc=1;Wc<=ha.z[Td];++Wc)Ic=ha.G[Td][Wc],Fe=GG(ha,Td,Ic),1!=ha.s[Fe]||5==ha.i[Fe]||(0==He?He=Ic:mf=Ic);0<lf[mf]&&lf[He]>lf[mf]&&(Tm=He,He=mf,mf=Tm);Ij=He;0==He&&(Ij=mf,ct=!0);Gj=UG(ha,GG(ha,nf,Ud),nf);Hj=UG(ha,GG(ha,nf,Ge),nf);XH=UG(ha,GG(ha,Td,He),Td);YH=UG(ha,GG(ha,Td,mf),Td);1<(0>Gj+Hj?-(Gj+Hj):Gj+Hj)||0!=XH||0!=YH?jr(ha.n,"Bad stereoinfo on allene !"): -(Um=ha.J[nc[Xc-1]]-ha.J[Td],Vm=ha.M[nc[Xc-1]]-ha.M[Td],Jj=Math.sqrt(Um*Um+Vm*Vm),0.001>Jj&&(Jj=0.001),0<(ha.M[Ij]-ha.M[nc[Xc-1]])*(Um/Jj)-(ha.J[Ij]-ha.J[nc[Xc-1]])*(Vm/Jj)?Vc[Jc]=1:Vc[Jc]=-1,bt&&(Vc[Jc]*=-1),ct&&(Vc[Jc]*=-1),Fj==Ud&&0>Gj&&(Vc[Jc]*=-1),Fj==Ge&&0>Hj&&(Vc[Jc]*=-1),lf[Fj]>lf[Ij]&&(Vc[Jc]*=-1))}}else b:{var oc=a,pc=Ma,gM=TH,hM=th,iM=o,jM=n,kM=fM,Wm=Pd,Xm=void 0,Yc=void 0,dt=void 0,uh=void 0,za=void 0,vh=void 0,wd=void 0,Kj=void 0,Vd=void 0,Lb=void 0,da=void 0,Fb=void 0,Ie=void 0,Ym=void 0, -Zc=void 0,la=void 0,Zm=void 0,Fb=v(H,k,-1,4,1),Ym=v(H,k,-1,4,1),wh=oc,Wd=pc,ZH=hM,et=gM,$H=iM,aI=jM,lM=kM,Gb=Fb,Lj=void 0,$c=void 0,$m=void 0,an=void 0,ft=void 0,Mj=void 0,Mj=-1;0<et[Wd]&&(Gb[++Mj]=et[Wd]);for($c=1;$c<=lM;++$c)$H[$c]==Wd&&(Gb[++Mj]=aI[$c]),aI[$c]==Wd&&(Gb[++Mj]=$H[$c]);for($c=Mj+1;$c<wh.z[Wd];++$c){ft=wh.t+1;$m=1;c:for(;$m<=wh.z[Wd];++$m){Lj=wh.G[Wd][$m];for(an=0;an<$c;++an)if(Lj==Gb[an])continue c;ZH[Lj]<ft&&(ft=ZH[Lj],Gb[$c]=Lj)}}0==et[Wd]&&0<wh.x[Wd]?(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]= -Gb[0],Gb[0]=-1):0<wh.x[Wd]&&(Gb[3]=Gb[2],Gb[2]=Gb[1],Gb[1]=-1);for(za=Kj=vh=uh=Zm=wd=Lb=0;4>za;++za)0>=Fb[za]||(Xm=GG(oc,pc,Fb[za]),Ym[za]=UG(oc,Xm,pc),0<Ym[za]?(++Lb,Zm=Fb[za],vh=Fb[za]):0>Ym[za]?(++wd,uh=Fb[za],vh=Fb[za]):Kj=Fb[za]);Vd=Lb+wd;la=v(H,k,-1,4,1);Zc=0;if(3==oc.z[pc]){if(1==Lb&&1==wd||3==Vd&&0<Lb&&0<wd){jr(oc.n,"Error in C3H stereospecification !");break b}Ie=Fb[0];1==Vd?Ie=vh:2==Vd&&(Ie=Kj);da=EG(oc,pc,Ie,Fb);la[0]=vh;la[1]=-1;la[2]=da[2];la[3]=da[1];0<Lb?Zc=1:Zc=-1}else if(4==oc.z[pc])if(1== -Vd)da=EG(oc,pc,vh,Fb),la[0]=da[0],la[1]=da[3],la[2]=da[2],la[3]=da[1],0<Lb?Zc=1:Zc=-1;else{Ie=Fb[0];1<Kj&&(Ie=Kj);1==Lb?Ie=Zm:1==wd&&(Ie=uh);da=EG(oc,pc,Ie,Fb);Yc=v(H,k,-1,4,1);for(za=0;4>za;++za)Xm=GG(oc,pc,da[za]),Yc[za]=UG(oc,Xm,pc);if(4==Vd){if(0==Lb||0==wd){jr(oc.n,"Error in C4 stereospecification !");break b}if(1==Lb||1==wd)la[0]=da[0],la[1]=da[3],la[2]=da[2],la[3]=da[1],Zc=Yc[0];else{for(za=0;4>za;++za)-1==Yc[za]&&(Yc[za]=0);Vd=2}}else if(3==Vd)if(3==Lb||3==wd)la[0]=da[0],la[1]=da[3],la[2]= -da[2],la[3]=da[1],0<Lb?Zc=-1:Zc=1;else{1==Lb?Lb=dt=1:wd=dt=-1;for(za=0;4>za;++za)Yc[za]==dt&&(Yc[za]=0);Vd=2}if(2==Vd)if(1==Lb&&1==wd)da[1]==uh?(da[1]=da[2],da[2]=da[3]):da[2]==uh&&(da[2]=da[3]),la[0]=Zm,la[1]=uh,la[2]=da[2],la[3]=da[1],Zc=1;else{if(Yc[0]==Yc[1]||Yc[1]==Yc[2]){jr(oc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Yc[0]?(la[0]=da[0],la[1]=da[2],la[2]=da[1],la[3]=da[3]):(la[0]=da[1],la[1]=da[3],la[2]=da[2],la[3]=da[0]);1<Lb?Zc=1:Zc=-1}}var U=la,Nj=Fb,hb=void 0;Nj[0]==U[1]?(hb= -U[0],U[0]=U[1],U[1]=hb,hb=U[2],U[2]=U[3],U[3]=hb):Nj[0]==U[2]?(hb=U[2],U[2]=U[0],U[0]=hb,hb=U[1],U[1]=U[3],U[3]=hb):Nj[0]==U[3]&&(hb=U[3],U[3]=U[0],U[0]=hb,hb=U[1],U[1]=U[2],U[2]=hb);Nj[1]==U[2]?(hb=U[1],U[1]=U[2],U[2]=hb,hb=U[2],U[2]=U[3],U[3]=hb):Nj[1]==U[3]&&(hb=U[1],U[1]=U[3],U[3]=hb,hb=U[2],U[2]=U[3],U[3]=hb);la[2]==Fb[2]?Wm[pc]=1:la[2]==Fb[3]?Wm[pc]=-1:jr(oc.n,"Error in stereoprocessing ! - t30");Wm[pc]*=Zc}}}Va=new lE;i=v(H,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -N[c]&&(Va.b.b+=ua);0<pb[q]&&VG(a,c,pb[c],Va,Od);var xh=w[c],Hb=void 0,Oj=void 0,yh=void 0,R=void 0,R=Qc,Hb=!1;0!=a.A[c]&&(Hb=!0);0!=Pd[c]&&(Hb=!0);yh=-1;for(Oj=1;Oj<=a.y;++Oj)if(a.q[Oj][0]==c){yh=a.q[Oj][1];break}-1<yh&&(Hb=!0);a.n.Ib&&0<a.e[c]&&(Hb=!0,yh=1);switch(a.c[c]){case 2:R=Ab;break;case 3:xh?R="c":R=Eb;break;case 4:xh?(R=Bf,0<a.x[c]&&(Hb=!0)):R=gc;break;case 5:xh?R="o":R=rc;break;case 7:xh?(R="p",0<a.x[c]&&(Hb=!0)):R=tc;break;case 8:xh?R=ng:R=Gc;break;case 13:xh?R=qg:R=Lc;Hb=!0;break;case 6:R= -Mc;Hb=!0;break;case 9:R=Sb;break;case 10:R=Mb;break;case 11:R=Cb;break;case 12:R=Zb;break;case 1:R=Wb;Hb=!0;break;case 19:R=uc;Hb=!0;break;case 20:R=vc;Hb=!0;break;case 21:R=wc;Hb=!0;break;case 22:R=xc;Hb=!0;break;case 18:Hb=!0,R=a.o[c],(D(R,xa)||D(R,ad)||D(R,wb))&&(Hb=!1)}Hb&&(R=Rc+R,1==Pd[c]?R+=vb:-1==Pd[c]&&(R+="@@"),1==a.x[c]?R+=Wb:1<a.x[c]&&(R+=Wb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?R+=ya:R+=Ca,1<Sj(a.A[c])&&(R+=Sj(a.A[c]))),-1<yh&&(R+=nb+yh),R+=Tc);tn(Va.b,R);for(B=1;B<=lc;++B)if(o[B]==c||n[B]==c)d= -n[B],d==c&&(d=o[B]),i[c]<i[d]&&VG(a,o[B],n[B],Va,Od),9<B&&(Va.b.b+="%"),sn(Va,j+(new S(B)).b);Nd[c]&&(Va.b.b+=wa)}return Va.b.b} -function VF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)rD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function WF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&VF(a,c);0==a.z[d]&&VF(a,d)} -function PG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=GG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&VF(a,c)}}}function MG(a){var b;b=a.c.length;a.G=Es([b,7]);a.z=v(H,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function RG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,k,-1,a.u+1,1);o=v(OG,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[GG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:NG(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(OG,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function jF(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(dE((a.J[b]+a.J[c])/2))),a.N[d]=L(K(dE((a.M[b]+a.M[c])/2)))}function QG(a,b){var c;for(c=1;c<=a.u;++c)GF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function EF(a,b){var c;c=(QE(),jD)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function NG(a,b){return 2==a.s[b]?!0:!1}function GF(a,b,c){var d,e,f,g;g=1;a.b=v(H,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function iG(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Es([b+5,2]),mE(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function hD(a){var b;a.y=0;a.r=0;tG(a);for(b=1;b<=a.t;++b)a.D=b,iG(a);a.D=0} -function UF(a){var b,c;b=v(gF,r,-1,4,1);hF(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function cF(a,b){var c,d,e,f,g,i,h,l;c=v(gF,r,-1,4,1);hF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;hF(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function rG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function ZF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Rc)&&eE(c,Tc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(qb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Wb);g=Rj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=ov(c,d+1);try{a.n.y=zC(i,10)}catch(h){if(h=Li(h),y(h,119))a.n.y=0;else throw h;}a.D=b;iG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Eb)?3:D(d,Ab)?2:D(d,gc)?4:D(d,rc)?5:D(d,tc)?7:D(d,Gc)?8:D(d,Sb)?9:D(d,Mb)?10:D(d,Cb)?11:D(d,Zb)?12:D(d,Wb)?1:D(d,Lc)?13:D(d,Mc)?6:D(d,uc)?19:D(d,vc)?20:D(d,wc)?21:D(d,xc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=ND(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=ND(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=ND(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=ND(c,g++);for(;45==e;)--d,e=ND(c,g++)}a.A[b]=d}}} -function mD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new TC(b);try{for(;b.k=MC(b,b.b),b.k<b.j;)d=$D(zC(PC(b),10)).b,c=e=$D(zC(PC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Li(f),y(f,119))qn(f);else throw f;}}function VG(a,b,c,d,e){b=GG(a,b,c);5!=a.i[b]&&NG(a,b)?d.b.b+=sb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),tn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Sc)} -function jG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,jr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:jr(a.n,"Stereomarking allowed only on single and double bonds!")} -function TG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=GG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=GG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=GG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=GG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))jr(a.n,"Not unique E/Z geometry !");else{i=GG(a,b,e);f=GG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=GG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function LG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=GG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(NG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function UG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function XF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=LG(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function kF(a){DG(this);this.n=a;this.y=this.u=this.t=0} -function LF(a,b){var c,d,e,f,g,i,h;kF.call(this,a);f=j;i=JF(b);if(null!=i){h=new SC(b,i,!0);for(e=1;4>=e;++e)f=KF(h,i);g=$D(zC(bo(f.substr(0,3)),10)).b;c=$D(zC(bo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)kG(this),f=KF(h,i),this.J[e]=(new ZD(WD(bo(f.substr(0,10))))).b,this.M[e]=-(new ZD(WD(bo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=bo(f.substr(31,d-31)),ZF(this,e,d),62<=f.length&&(f=bo(f.substr(60,3)),0<f.length&&(f=$D(zC(f,10)).b,0<f&&(this.D=e,a.y=f,iG(this),this.D=0)));for(e=1;e<=c;++e)pG(this), -f=KF(h,i),this.H[e]=$D(zC(bo(f.substr(0,3)),10)).b,this.I[e]=$D(zC(bo(f.substr(3,3)),10)).b,g=$D(zC(bo(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=$D(zC(bo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);MG(this);rG(this);iF(this);for(AD(this);(h.k=MC(h,h.b),h.k<h.j)&&!(null==(f=PC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new RC(f);PC(g);PC(g);i=$D(zC(PC(g),10)).b; -for(e=1;e<=i;++e)c=$D(zC(PC(g),10)).b,this.A[c]=$D(zC(PC(g),10)).b}if(0==f.indexOf("M APO")){g=new RC(f);PC(g);PC(g);i=$D(zC(PC(g),10)).b;for(e=1;e<=i;++e)c=$D(zC(PC(g),10)).b,f=$D(zC(PC(g),10)).b,this.D=c,$(this,0),ZF(this,this.t,uc+f),this.D=0}}PG(this);AD(this)}} -function zD(a,b){var c,d,e,f,g;kF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));eE(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new RC(b);d=$D(zC(PC(f),10)).b;e=$D(zC(PC(f),10)).b;for(c=1;c<=d;++c)g=PC(f),kG(this),ZF(this,this.t,g),this.J[c]=(new ZD(WD(PC(f)))).b,this.M[c]=-(new ZD(WD(PC(f)))).b;for(c=1;c<=e;++c)if(pG(this),this.H[c]=$D(zC(PC(f),10)).b,this.I[c]=$D(zC(PC(f),10)).b,this.s[c]=$D(zC(PC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,m,-1,9,1);n=y(I,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(QD(b,!1),RD(b,gE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function lE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,hD);qB(d,0,0,b,c);a.pb?(X(d,(BA(),GA)),c=14*(a.Z+a.T),PD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,RA(hD)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,iD),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)OD(a,d,b,1),OD(a,d,b,2);a.d=c;aE(a.Vb,a.Rb,0,0)}} +function UD(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);Y(a,j,r,f,h);Y(a,g,r,f,h);j=~~(n/3);Y(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);TD(a,b,c+o-j,f,d-4-j-1,e,h)} +function mE(a,b,c){var d,e,f,g,j,h;nE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=oE(b);b=new $C(b,j,!0);e=l;for(d=1;5>=d;++d)e=pE(b,j);d=qE(FC(io(e.substr(0,3)),10)).b;g=qE(FC(io(e.substr(3,3)),10)).b;pE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=pE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new rE(a,f)}GD(a,1,d,1);GD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new rE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",DD(a),!1;null!=a.j&&a.$&&sE(a.$,a.j,!0);null!=a.k&& +a.$&&sE(a.$,a.k,!1);j=tE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new uE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];GD(a,1,j,0)}c&&DD(a);return!0}function er(a,b){a.lb=!0;a.K=b}function fE(a,b){100>b&&(!oD[b]&&(oD[b]=new 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Index is out of range.");if(!d.b.d)throw new uv(ac); +d.b=d.b.d;vE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=nu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(er(a,gc+(a.Ib.b+1)+ca+a.Ib.d),d=xE(d),yE(a,d,!1,!0),null!=a.tb&&bD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=nu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=kc):(er(a,gc+(a.Ib.b+1)+ca+a.Ib.d),d=xE(d),yE(a,d,!1,!0),null!=a.tb&&bD(a.tb,null));break;case 101:a.Mb&&zE(a.Mb);a.Mb=new AE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new BE(a):a.Eb.hc.d.hb?CE(a.Eb.hc.d):DE(a.Eb);break;case 114:a.c&& +zE(a.c);a.c=new AE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,EE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=FE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(HD,s,-1,4,1);ID(a.$,d);a.nb=!0;a.$=new uD(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;GE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,HE(a.$,a.$.E),a.$.E=0,ED(a)):0<a.$.F&&(a.nb=!0,IE(a.$,a.$.F),a.$.F=0,ED(a));JE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new KB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new CB(c),IB(j,g),g.d=c,Vz(g.e,a);Uy(a,j);a.F=j}JB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(zE(a.p),a.p=null);0==a.$.E&&(a.p=new AE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,ED(a)),18==a.e&&(d=vo((fr(),gr).hc.b.pb,bh),KE(a.$,a.$.E,d),ED(a)),JE(a.$))}DD(a);return!0} +function ar(a){var b,c,d;d=yD(a);c=l;if(a.Gb){var e,f,g;g=Ds([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)FE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(LE(g[1][0],3)+LE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+ME(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+ME(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new NE(a,a.gb,a.vb)),c=ME(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function OE(a,b,c,d){var e;e=c;var f=d,g,j;(g=PE(b),j=0!=(b.f&2),g||j)?(a.Gb?JB((!a.x&&(a.x=ND(a,!0)),a.x),a,e,f):JB((!a.w&&(a.w=ND(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=QE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=cE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",DD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",DD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=ir(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)HE(a.$,a.$.E),a.$.E=0,ED(a);else{if(106==a.d)return!0;if(108==a.d)RE(a.$,a.$.E,0),ED(a);else if(157==a.d)RE(a.$,a.$.E,1),ED(a);else if(158==a.d)RE(a.$,a.$.E,-1),ED(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):ED(a);else if(206<=a.d&&229>=a.d)a.P=2,SE(a.$),ED(a);else if(230==a.d)a.P=3,ED(a);else if(233<=a.d&&262>a.d)TE(a.$,!1),ED(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;KE(a.$,a.$.E,vo(a.Eb.f.hc.b.pb,bh));a.$.n=!0;ED(a)}else if(105==a.d)UE(a.$),ED(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=vo((fr(),gr).hc.b.pb,bh),1>d.length&&(d=Mc),KE(a.$,a.$.E, +d)),ED(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,SE(a.$),ED(a);else if(0<a.$.F)if(104==a.d)IE(a.$,a.$.F),a.$.F=0,ED(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])er(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;HE(d,c);d.b[c]=0}a.$.F=0;ED(a)}else if(201==a.d)VE(a.$,a.$.F),ED(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),ED(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,ED(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,ED(a);else if(206<=a.d&&229>=a.d)a.P=2,SE(a.$),ED(a);else if(107==a.d){if(!a.Eb.c)return!0;d=vo(a.Eb.f.hc.b.pb,bh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;ED(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new MD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(WE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,SE(a.$)):300<a.d?(WE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=vo((fr(),gr).hc.b.pb,bh),1>d.length&&(d=Mc),KE(a.$,1,d))):230==a.d?XE(a,null,!0):233<=a.d&&262>a.d?(WE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,TE(a.$,!0)):rC();ED(a)}else e=!1;e&&(JE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,DD(a))}return e} +function YE(a,b,c,d){var e,f;if(a.A||!a.ib||PE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=ZE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ +r*h;h=r*j-q*h;if(0>n)if(1<b.w)HE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),IE(b,e),0<ZE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){er(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<ZE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;er(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(QE(b)||PE(b))BD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(HD,s,-1,4,1);ID(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;CD(a);a.nb=!0;DD(a);a.Tb=c;a.Ub=d;return!0} +function $E(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||PE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((fD(),nD)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;aF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(aF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;CD(a);a.nb=!0;DD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function bF(a){if(a.A)return!0;a.jb&&(a.jb=!1,ED(a));a.lb=!1;a.Q=lh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=ZE(b,b.u),6>b.A[c]&&(cF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),HE(b,b.u));b.D=!1;ED(a)}else a:{var b=a.$,e,f;c=ZE(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):er(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],er(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(eE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(eE((b.N[b.G]+b.N[c])/2))))}}KD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,wE(b),b.b.d=c),ED(a),a.s=!1)}else 5==a.P&&(KD(a.$),ED(a));0<a.P&&(a.E=!1,CD(a),a.nb=!0,JE(a.$),dF(a.$),DD(a),a.P=0,a.i=!1);if(nD&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,CD(a),a.nb=!0,DD(a);return!0}function CD(a){a.mb=!1;a.ob=!1;a.nb=!1} +function aF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,bD(a.sb,H(eF,s,126,[new T(a.f),new T(b)]))} +function fF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(If)?a.Gb=!1:-1<b.indexOf(gg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Df)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Mf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& 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2:c=y(HD,s,-1,2,1);pH(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==ZE(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;er(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];cF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&VE(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(eE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(eE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function TE(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&RE(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,RE(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= +a.u,Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=4,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),c=3;else if(238==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.E=a.u,a.t[a.v]=3,Z(a,0),a.q=!1,c=3;else if(242==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Z(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Z(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Z(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Z(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];HE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)WE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)cF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];GE(a);a.E=c+d;Z(a,0);o=a.K[a.u];r=a.N[a.u];HE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];cF(a);a.I[a.v]=n;a.J[a.v]=c+d;GE(a);b&&(HE(a,n),JD(a))}c=4}qH(a,c);a.E=a.G;b&& +(a.E=0)} +function pH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function SE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])rH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,rH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){er(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[oH(a,a.E,a.H[a.E][d])],2<d||1!=b){er(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(HD,s,-1,2,1);pH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)WE(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)WE(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)WE(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)cF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[oH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[oH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(eE((a.K[b]+a.K[e])/2))),a.O[c]=O(N(eE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;cF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(eE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(eE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(cF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(eE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(eE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(cF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(eE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(eE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(HE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&qH(a,j);-1<n&&(a.E=n)} +function rH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)WE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function qH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=ZE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function oH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function sH(a,b,c){var d,e,f,g;e=lh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Gt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Gt(c[d])&&!ht(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)At(c[d],e)&&(b[d]=g,c[d]=lh,++f);if(f==a.u)break}return g==a.u} +function JD(a){var b,c,d;b=y(HD,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{ID(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;KD(a)}} +function ID(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function RE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=tH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&er(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?er(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?er(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?er(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:er(a.o,"Charge change not possible on the halogen !");break;case 18:er(a.o, +"Use X button to change charge on the X atom !")}} +function tE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&HE(a,c);JD(a);er(a.o,"Smaller part(s) removed !");return 1} +function ZE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function dF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];JE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),JE(a));4==a.t[d]&&(a.t[d]=1)}} +function nH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function GE(a){var b;uH(a);b=a.t.length;a.L=y(I,m,-1,b,1);a.O=y(I,m,-1,b,1);KD(a);JE(a)} +function WE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,m,-1,c,1),IG(a.c,b,a.c.length),a.c=b,b=y(I,m,-1,c,1),IG(a.B,b,a.B.length),a.B=b,b=y(I,m,-1,c,1),IG(a.y,b,a.y.length),a.y=b,b=y(I,m,-1,c,1),IG(a.e,b,a.e.length),a.e=b,b=y(Os,s,1,c,0),IG(a.d,b,a.d.length),a.d=b,b=y(Os,s,1,c,0),IG(a.p,b,a.p.length),a.p=b,b=y(HD,s,-1,c,1),IG(a.K,b,a.K.length),a.K=b,b=y(HD,s,-1,c,1),IG(a.N,b,a.N.length),a.N=b,b=Ds([c,7]),IG(a.H,b,a.H.length),a.H=b,c=y(I,m,-1,c,1),IG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function jE(a,b,c,d,e,f,g){var j;j=O(N(eE(a.K[c]-d/2)));g||(j-=e-d);a=O(N(eE(a.N[c]-~~(f/2))));return new Cz(j-1-b,a-b,e+1+2*b,f+2*b)} +function cF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,m,-1,b,1),IG(a.I,c,a.I.length),a.I=c,c=y(I,m,-1,b,1),IG(a.J,c,a.J.length),a.J=c,c=y(I,m,-1,b,1),IG(a.t,c,a.t.length),a.t=c,c=y(I,m,-1,b,1),IG(a.C,c,a.C.length),a.C=c,c=y(I,m,-1,b,1),IG(a.L,c,a.L.length),a.L=c,c=y(I,m,-1,b,1),IG(a.O,c,a.O.length),a.O=c,b=y(Os,s,1,b,0),IG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function ME(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(fD(),aa);j+="JME 2013-10-12 "+new WG+"\n \n";j+=LE(a.u,3)+LE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=iF(0.055999999999999994*(a.K[e]-c),10,4)+iF(0.055999999999999994*(g-a.N[e]),10,4)+iF(0,10,4);h=iE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+LE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=LE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:vH(a,e)&&(g=2),c=LE(a.I[e],3)+LE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=LE(a.J[e],3)+LE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=LE(a.J[e],3)+LE(a.I[e],3)),j+=c+LE(g,3)+LE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+LE(e,4)+LE(a.B[e],4)+aa);return j+"M END\n"} +function kF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,R,sb,W,M,da,Jc,fg,zb,Md,Nd,Od,Xa,Kc;q=y(I,m,-1,a.u+10,1);r=y(I,m,-1,a.u+10,1);n=y(I,m,-1,a.u+1,1);o=y(I,m,-1,7,1);zb=y(I,m,-1,a.u+1,1);v=y(wH,s,-1,a.u+1,2);D=y(wH,s,-1,a.v+1,2);da=0;if(0==a.u)return l;tE(a,!0);fg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){fg=!1;break}if(a.o.t&&fg){xH(a);dF(a);yH(a,D);zH(a,v,D);var Jb,ud,hf,dc,ye,vd,wd,fb,DI,Ud,w,Aa,Om,Pm,kt,of,Pa,Qm,Rm,Nc,Sm;Jb=y(I,m,-1,a.u+1,1);ud=y(I,m,-1,a.u+1,1);fb=y(AH,s,-1,a.u+1,3);var lt=a.u,Tm, +vh,mt,rg,Dj,Fe,pf;Dj=y(AH,s,-1,lt+2,3);Fe=y(I,m,-1,100,1);pf=5;rg=0;Fe[0]=3;Dj[1]=nh;Dj[2]=oh;mt=2;if(!(3>lt))for(;pf<Fe[rg]*Fe[rg];){vh=0;for(Tm=!0;Tm&&vh<=rg&&pf>=Fe[vh]*Fe[vh];)0==pf%Fe[vh]?Tm=!1:++vh;if(Tm){Dj[++mt]=Dt(pf);if(mt>=lt)break;rg<Fe.length-1&&(++rg,Fe[rg]=pf)}pf+=2}for(w=1;w<=a.u;++w){for(Aa=Rm=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(Rm*=a.i[Aa]);Qm=a.c[w];18==Qm&&(Sm=a.p[w],vd=Sm.charCodeAt(0)-65+1,wd=0,1<Sm.length&&(wd=Sm.charCodeAt(1)-97),0>vd&&(vd=0),0>wd&&(wd=0),Qm=28*vd+wd); +of=0;-2>a.B[w]?of=1:-2==a.B[w]?of=2:-1==a.B[w]?of=3:1==a.B[w]?of=4:2==a.B[w]?of=5:2<a.B[w]&&(of=6);Nc=1;fb[w]=Dt(Rm);Nc*=126;fb[w]=yt(fb[w],Dt(a.y[w]*Nc));Nc*=7;fb[w]=yt(fb[w],Dt(of*Nc));Nc*=7;fb[w]=yt(fb[w],Dt(Qm*Nc));Nc*=783;fb[w]=yt(fb[w],Dt(a.A[w]*Nc))}for(ye=0;!sH(a,Jb,fb);){kt=!1;for(w=1;w<=a.u;++w)Jb[w]!=ud[w]&&(ud[w]=Jb[w],kt=!0);if(kt){for(w=1;w<=a.u;++w){fb[w]=mh;for(Aa=1;Aa<=a.A[w];++Aa)fb[w]=Ht(fb[w],Dj[Jb[a.H[w][Aa]]])}ye=0}else if(0<ye){for(w=1;w<=a.u;++w)fb[w]=mh;w=1;a:for(;w<=a.u- +1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Jb[w]==Jb[Aa]){fb[w]=nh;break a}}else{for(w=1;w<=a.u;++w){fb[w]=mh;for(Aa=1;Aa<=a.A[w];++Aa)hf=a.H[w][Aa],fb[w]=Ht(fb[w],Dt(a.c[hf]*a.i[oH(a,w,hf)]))}ye=1}sH(a,Jb,fb);for(w=1;w<=a.u;++w)fb[w]=Dt(ud[w]*a.u+Jb[w])}for(w=1;w<=a.u;++w)ud[w]=Jb[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(ud[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];ud[w]=ud[Pa];ud[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Jb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Jb[a.I[w]],a.J[w]=Jb[a.J[w]],a.I[w]>a.J[w]&&(Ud=a.I[w],a.I[w]=a.J[w],a.J[w]=Ud,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Pm=Om= +a.u;dc=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<Om?(Om=a.I[Aa],Pm=a.J[Aa],dc=Aa):a.I[Aa]==Om&&a.J[Aa]<Pm&&(Pm=a.J[Aa],dc=Aa);Ud=a.I[w];a.I[w]=a.I[dc];a.I[dc]=Ud;Ud=a.J[w];a.J[w]=a.J[dc];a.J[dc]=Ud;Ud=a.t[w];a.t[w]=a.t[dc];a.t[dc]=Ud;Ud=a.C[w];a.C[w]=a.C[dc];a.C[dc]=Ud;DI=a.f[w];a.f[w]=a.f[dc];a.f[dc]=DI}GE(a);JE(a);yH(a,D);zH(a,v,D)}else{yH(a,D);a.i=y(I,m,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,m,-1,a.u+1,1);Kc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Jc=!0;for(J=1;J<=da;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Jc=!1;break}Jc&&(++da,q[da]=c,r[da]=g)}}else o[++M]=g;if(0==M){if(Kc==a.u)break;c=n[W--]}else if(1==M)zb[o[1]]=c,c=o[1],a.b[c]=++Kc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=oH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=oH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Kc}}zb=y(I,m,-1,a.u+1,1);b=y(I,m,-1,a.u+1,1);R=y(wH,s,-1,a.u+1,2);Md=y(wH,s,-1,a.u+1,2);f=Kc=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(zb[c]=f);b[++Kc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=da;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Md[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Nd=y(I,m,-1,a.v+1,1);Od=y(I,m,-1,a.u+1,1);if(a.o.Pb){var FI=zb,SM=da,nt,GI,wh,Ge,ot,pt,Oa,Ej,qt;wh=y(I,m,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)wh[b[Oa]]=Oa;ot=y(wH,s,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)nt=b[Oa],GI=FI[nt],Ge=oH(a,nt,GI),0!=Ge&&(BH(a,Ge,wh,Nd,D),ot[Ge]=!0);for(Oa=1;Oa<=a.v;++Oa)ot[Oa]||BH(a,Oa,wh,Nd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){pt=qt=0;for(Ej=1;Ej<=a.A[Oa];++Ej){Ge=oH(a,Oa,a.H[Oa][Ej]);if(5==a.i[Ge])continue a;1==a.t[Ge]&&0!=CH(a,Ge,Oa)&&++qt;2==a.t[Ge]&&(pt=a.H[Oa][Ej])}if(0!=qt)if(0<pt){var ka=a,II=Oa,qf=wh,Zc=Od,sc=void 0,Fj=void 0,Oc=void 0,He=void 0,Pc=void 0,Um=void 0,Vm=void 0,Wm=void 0,Vd=void 0,$c=void 0,ad=void 0, +rt=void 0,Gj=void 0,Wd=void 0,Hj=void 0,Ie=void 0,Ij=void 0,st=void 0,Jj=void 0,Je=void 0,JI=void 0,rf=void 0,KI=void 0,tt=void 0,Kj=void 0,sf=void 0,ad=1,Fj=II,sc=y(I,m,-1,ka.u+1,1);for(sc[1]=II;;){rt=!1;for($c=1;$c<=ka.A[Fj];++$c)if(Oc=ka.H[Fj][$c],!(Oc==sc[1]||Oc==sc[ad-1]))if(He=oH(ka,Fj,Oc),2==ka.t[He]&&5!=ka.i[He]){Fj=sc[++ad]=Oc;rt=!0;break}if(!rt)break}if(!(0==ad%2||2>ka.A[sc[ad]]||3<ka.A[sc[ad]])){sf=sc[1];Pc=sc[~~((ad+1)/2)];Vd=sc[ad];rf=Je=Ie=Wd=0;tt=st=!1;for($c=1;$c<=ka.A[sf];++$c)Oc= +ka.H[sf][$c],He=oH(ka,sf,Oc),1!=ka.t[He]||5==ka.i[He]||(0==Wd?Wd=Oc:Ie=Oc);0<qf[Ie]&&qf[Wd]>qf[Ie]&&(Um=Wd,Wd=Ie,Ie=Um);Gj=Wd;0==Wd&&(Gj=Ie,st=!0);for($c=1;$c<=ka.A[Vd];++$c)Oc=ka.H[Vd][$c],He=oH(ka,Vd,Oc),1!=ka.t[He]||5==ka.i[He]||(0==Je?Je=Oc:rf=Oc);0<qf[rf]&&qf[Je]>qf[rf]&&(Um=Je,Je=rf,rf=Um);Jj=Je;0==Je&&(Jj=rf,tt=!0);Hj=CH(ka,oH(ka,sf,Wd),sf);Ij=CH(ka,oH(ka,sf,Ie),sf);JI=CH(ka,oH(ka,Vd,Je),Vd);KI=CH(ka,oH(ka,Vd,rf),Vd);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=JI||0!=KI?er(ka.o,"Bad stereoinfo on allene !"): +(Vm=ka.K[sc[ad-1]]-ka.K[Vd],Wm=ka.N[sc[ad-1]]-ka.N[Vd],Kj=Math.sqrt(Vm*Vm+Wm*Wm),0.001>Kj&&(Kj=0.001),0<(ka.N[Jj]-ka.N[sc[ad-1]])*(Vm/Kj)-(ka.K[Jj]-ka.K[sc[ad-1]])*(Wm/Kj)?Zc[Pc]=1:Zc[Pc]=-1,st&&(Zc[Pc]*=-1),tt&&(Zc[Pc]*=-1),Gj==Wd&&0>Hj&&(Zc[Pc]*=-1),Gj==Ie&&0>Ij&&(Zc[Pc]*=-1),qf[Gj]>qf[Jj]&&(Zc[Pc]*=-1))}}else b:{var ub=a,$a=Oa,ut=FI,LI=wh,MI=q,NI=r,TM=SM,Xm=Od,Ym=void 0,bd=void 0,vt=void 0,xh=void 0,Ea=void 0,yh=void 0,yd=void 0,Lj=void 0,Xd=void 0,Qb=void 0,ha=void 0,fa=void 0,Ke=void 0,Zm=void 0, +cd=void 0,K=void 0,$m=void 0,fa=y(I,m,-1,4,1),Zm=y(I,m,-1,4,1),Mj=void 0,dd=void 0,an=void 0,bn=void 0,wt=void 0,Nj=void 0,Nj=-1;0<ut[$a]&&(fa[++Nj]=ut[$a]);for(dd=1;dd<=TM;++dd)MI[dd]==$a&&(fa[++Nj]=NI[dd]),NI[dd]==$a&&(fa[++Nj]=MI[dd]);for(dd=Nj+1;dd<ub.A[$a];++dd){wt=ub.u+1;an=1;c:for(;an<=ub.A[$a];++an){Mj=ub.H[$a][an];for(bn=0;bn<dd;++bn)if(Mj==fa[bn])continue c;LI[Mj]<wt&&(wt=LI[Mj],fa[dd]=Mj)}}0==ut[$a]&&0<ub.y[$a]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[$a]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Ea=Lj=yh=xh=$m=yd=Qb=0;4>Ea;++Ea)0>=fa[Ea]||(Ym=oH(ub,$a,fa[Ea]),Zm[Ea]=CH(ub,Ym,$a),0<Zm[Ea]?(++Qb,$m=fa[Ea],yh=fa[Ea]):0>Zm[Ea]?(++yd,xh=fa[Ea],yh=fa[Ea]):Lj=fa[Ea]);Xd=Qb+yd;K=y(I,m,-1,4,1);cd=0;if(3==ub.A[$a]){if(1==Qb&&1==yd||3==Xd&&0<Qb&&0<yd){er(ub.o,"Error in C3H stereospecification !");break b}Ke=fa[0];1==Xd?Ke=yh:2==Xd&&(Ke=Lj);ha=mH(ub,$a,Ke,fa);K[0]=yh;K[1]=-1;K[2]=ha[2];K[3]=ha[1];0<Qb?cd=1:cd=-1}else if(4==ub.A[$a])if(1==Xd)ha=mH(ub,$a,yh,fa),K[0]=ha[0],K[1]=ha[3], +K[2]=ha[2],K[3]=ha[1],0<Qb?cd=1:cd=-1;else{Ke=fa[0];1<Lj&&(Ke=Lj);1==Qb?Ke=$m:1==yd&&(Ke=xh);ha=mH(ub,$a,Ke,fa);bd=y(I,m,-1,4,1);for(Ea=0;4>Ea;++Ea)Ym=oH(ub,$a,ha[Ea]),bd[Ea]=CH(ub,Ym,$a);if(4==Xd){if(0==Qb||0==yd){er(ub.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==yd)K[0]=ha[0],K[1]=ha[3],K[2]=ha[2],K[3]=ha[1],cd=bd[0];else{for(Ea=0;4>Ea;++Ea)-1==bd[Ea]&&(bd[Ea]=0);Xd=2}}else if(3==Xd)if(3==Qb||3==yd)K[0]=ha[0],K[1]=ha[3],K[2]=ha[2],K[3]=ha[1],0<Qb?cd=-1:cd=1;else{1==Qb?Qb=vt=1:yd= +vt=-1;for(Ea=0;4>Ea;++Ea)bd[Ea]==vt&&(bd[Ea]=0);Xd=2}if(2==Xd)if(1==Qb&&1==yd)ha[1]==xh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==xh&&(ha[2]=ha[3]),K[0]=$m,K[1]=xh,K[2]=ha[2],K[3]=ha[1],cd=1;else{if(bd[0]==bd[1]||bd[1]==bd[2]){er(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=bd[0]?(K[0]=ha[0],K[1]=ha[2],K[2]=ha[1],K[3]=ha[3]):(K[0]=ha[1],K[1]=ha[3],K[2]=ha[2],K[3]=ha[0]);1<Qb?cd=1:cd=-1}}var ob=void 0;fa[0]==K[1]?(ob=K[0],K[0]=K[1],K[1]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[0]==K[2]?(ob=K[2],K[2]=K[0], +K[0]=ob,ob=K[1],K[1]=K[3],K[3]=ob):fa[0]==K[3]&&(ob=K[3],K[3]=K[0],K[0]=ob,ob=K[1],K[1]=K[2],K[2]=ob);fa[1]==K[2]?(ob=K[1],K[1]=K[2],K[2]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[1]==K[3]&&(ob=K[1],K[1]=K[3],K[3]=ob,ob=K[2],K[2]=K[3],K[3]=ob);K[2]==fa[2]?Xm[$a]=1:K[2]==fa[3]?Xm[$a]=-1:er(ub.o,"Error in stereoprocessing ! - t30");Xm[$a]*=cd}}}Xa=new HG;j=y(I,m,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Xa.b.b+=ua);0<zb[u]&&DH(a,c,zb[c],Xa,Nd);var zh=v[c],Lb=void 0,Oj=void 0, +Ah=void 0,U=void 0,U=Mc,Lb=!1;0!=a.B[c]&&(Lb=!0);0!=Od[c]&&(Lb=!0);Ah=-1;for(Oj=1;Oj<=a.z;++Oj)if(a.r[Oj][0]==c){Ah=a.r[Oj][1];break}-1<Ah&&(Lb=!0);a.o.Ob&&0<a.e[c]&&(Lb=!0,Ah=1);switch(a.c[c]){case 2:U=Db;break;case 3:zh?U="c":U=Hb;break;case 4:zh?(U=Ef,0<a.y[c]&&(Lb=!0)):U=hc;break;case 5:zh?U="o":U=oc;break;case 7:zh?(U="p",0<a.y[c]&&(Lb=!0)):U=qc;break;case 8:zh?U=sg:U=Cc;break;case 13:zh?U=wg:U=Ec;Lb=!0;break;case 6:U=Fc;Lb=!0;break;case 9:U=Tb;break;case 10:U=Nb;break;case 11:U=Gb;break;case 12:U= +Zb;break;case 1:U=Xb;Lb=!0;break;case 19:U=rc;Lb=!0;break;case 20:U=tc;Lb=!0;break;case 21:U=uc;Lb=!0;break;case 22:U=vc;Lb=!0;break;case 18:Lb=!0,U=a.p[c],(G(U,wa)||G(U,Wc)||G(U,yb))&&(Lb=!1)}Lb&&(U=Qc+U,1==Od[c]?U+=wb:-1==Od[c]&&(U+=xb),1==a.y[c]?U+=Xb:1<a.y[c]&&(U+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=xa:U+=Ba,1<Yj(a.B[c])&&(U+=Yj(a.B[c]))),-1<Ah&&(U+=mb+Ah),U+=Tc);xn(Xa.b,U);for(E=1;E<=da;++E)if(q[E]==c||r[E]==c)d=r[E],d==c&&(d=q[E]),j[c]<j[d]&&DH(a,q[E],r[E],Xa,Nd),9<E&&(Xa.b.b+="%"),wn(Xa,l+(new T(E)).b); +Md[c]&&(Xa.b.b+=va)}return Xa.b.b}function jF(a){a=new uD(a);GE(a);return a} +function HE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)LD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function IE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&HE(a,c);0==a.A[d]&&HE(a,d)} +function xH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=oH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&HE(a,c)}}}function uH(a){var b;b=a.c.length;a.H=Ds([b,7]);a.A=y(I,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function zH(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,m,-1,a.v+1,1);q=y(wH,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[oH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(yb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(wH,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(wH,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:vH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(wH,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function KD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(eE((a.K[b]+a.K[c])/2))),a.O[d]=O(N(eE((a.N[b]+a.N[c])/2)))}function yH(a,b){var c;for(c=1;c<=a.v;++c)kE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function iE(a,b){var c;c=(fD(),lD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function vH(a,b){return 2==a.t[b]?!0:!1}function kE(a,b,c){var d,e,f,g;g=1;a.b=y(I,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function UE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Ds([b+5,2]),IG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function EE(a){var b;a.z=0;a.s=0;kF(a);for(b=1;b<=a.u;++b)a.E=b,UE(a);a.E=0} +function FE(a){var b,c;b=y(HD,s,-1,4,1);ID(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function BD(a,b){var c,d,e,f,g,j,h,n;c=y(HD,s,-1,4,1);ID(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;ID(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function gF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function KE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&CG(c,Tc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Xj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=qo(c,d+1);try{a.o.z=FC(j,10)}catch(h){if(h=Si(h),A(h,123))a.o.z=0;else throw h;}a.E=b;UE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Hb)?3:G(d,Db)?2:G(d,hc)?4:G(d,oc)?5:G(d,qc)?7:G(d,Cc)?8:G(d,Tb)?9:G(d,Nb)?10:G(d,Gb)?11:G(d,Zb)?12:G(d,Xb)?1:G(d,Ec)?13:G(d,Fc)?6:G(d,rc)?19:G(d,tc)?20:G(d,uc)?21:G(d,vc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=mG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=mG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=mG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=mG(c,g++);for(;45==e;)--d,e=mG(c,g++)}a.B[b]=d}}} +function sE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new aD(b);try{for(;b.k=UC(b,b.b),b.k<b.j;)d=qE(FC(XC(b),10)).b,c=e=qE(FC(XC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Si(f),A(f,123))un(f);else throw f;}}function DH(a,b,c,d,e){b=oH(a,b,c);5!=a.i[b]&&vH(a,b)?d.b.b+=rb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=vb,a=a.f[b],null!=a&&(e=a),xn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Sc)} +function VE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,er(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:er(a.o,"Stereomarking allowed only on single and double bonds!")} +function BH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=oH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=oH(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=oH(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=oH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))er(a.o,"Not unique E/Z geometry !");else{j=oH(a,b,e);f=oH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=oH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function tH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=oH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(vH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function CH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function JE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=tH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function MD(a){lH(this);this.o=a;this.z=this.v=this.u=0} +function rE(a,b){var c,d,e,f,g,j,h;MD.call(this,a);f=l;j=oE(b);if(null!=j){h=new $C(b,j,!0);for(e=1;4>=e;++e)f=pE(h,j);g=qE(FC(io(f.substr(0,3)),10)).b;c=qE(FC(io(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)WE(this),f=pE(h,j),this.K[e]=(new zG(wG(io(f.substr(0,10))))).b,this.N[e]=-(new zG(wG(io(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=io(f.substr(31,d-31)),KE(this,e,d),62<=f.length&&(f=io(f.substr(60,3)),0<f.length&&(f=qE(FC(f,10)).b,0<f&&(this.E=e,a.z=f,UE(this),this.E=0)));for(e=1;e<=c;++e)cF(this), +f=pE(h,j),this.I[e]=qE(FC(io(f.substr(0,3)),10)).b,this.J[e]=qE(FC(io(f.substr(3,3)),10)).b,g=qE(FC(io(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=qE(FC(io(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);uH(this);gF(this);JD(this);for(GE(this);(h.k=UC(h,h.b),h.k<h.j)&&!(null==(f=XC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new ZC(f);XC(g);XC(g);j=qE(FC(XC(g),10)).b; +for(e=1;e<=j;++e)c=qE(FC(XC(g),10)).b,this.B[c]=qE(FC(XC(g),10)).b}if(0==f.indexOf("M APO")){g=new ZC(f);XC(g);XC(g);j=qE(FC(XC(g),10)).b;for(e=1;e<=j;++e)c=qE(FC(XC(g),10)).b,f=qE(FC(XC(g),10)).b,this.E=c,Z(this,0),KE(this,this.u,rc+f),this.E=0}}xH(this);GE(this)}} +function nF(a,b){var c,d,e,f,g;MD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));CG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new ZC(b);d=qE(FC(XC(f),10)).b;e=qE(FC(XC(f),10)).b;for(c=1;c<=d;++c)g=XC(f),WE(this),KE(this,this.u,g),this.K[c]=(new zG(wG(XC(f)))).b,this.N[c]=-(new zG(wG(XC(f)))).b;for(c=1;c<=e;++c)if(cF(this),this.I[c]=qE(FC(XC(f),10)).b,this.J[c]=qE(FC(XC(f),10)).b,this.t[c]=qE(FC(XC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;uH(this);gF(this);JD(this)}catch(j){j=Si(j);if(A(j,123)){j.Ic();this.u=0;return}throw j;}xH(this);GE(this)}} +function uE(a,b,c){var d,e,f;MD.call(this,a);f=y(I,m,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(WE(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))cF(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;GE(this);JD(this)} +function NE(a,b,c){var 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+(M=!0),r=h,ub=l,f.o.Lb&&0<f.y[j]&&(ub+=Ub,1<f.y[j]&&(ub+=f.y[j])),v=l,0!=f.B[j]&&(1<Rj(f.B[j])&&(v+=Rj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),M||!E?h=h+ub+v+l:h=v+ub+l+h,E||(r=h),J[j]=h,r=uB(f.o.o,r),v=uB(f.o.o,h),W[j]=r,q[j]=v,v=n[j]=JD(f,u,j,r,v,o,M),M=v.d+u+1,r=v.e+o+u,X(g,f.o.u),-1==f.k&&0!=f.e[j]&&X(g,(FC(),MC)[f.e[j]]),QA(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?X(g,(FC(),MC)[f.e[j]]):X(g,(aA(),hA)):X(g,(FC(),JC)[f.c[j]]),zD(g,h,M,r));for(h=1;h<=f.z;++h)j=f.r[h][0],r=W[j],v=q[j],M=O(N(ED(f.K[j]-r/2))),r= 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+v[2]=O(N(ED(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(da=g,j=E,R=v,da.o&&(pD(da,!1),qD(da,GD(da,j,R,5,!0)))),106==f.o.d&&KD(f,f.I[f.F],f.J[f.F]))){da=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++da;if(da>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;X(g,(aA(),iA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],oD(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(X(e,(aA(),fA)),Y(e,c-1,0,c-1,b-1)):(X(e,qA(HC)),Y(e,c-1,0,c-1,b-1),X(e,HC),Y(e,c-2,0,c-2,b-1),X(e,IC),Y(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),X(e,(aA(),lA)),Y(e, +d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new DA(Vb,0,13),a.X=new tB(a.U),null!=a.cb&&(d=uB(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,X(e,(aA(),hA)),yD(e,a.U),zD(e,a.cb,c,b)));AD(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function wD(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,m,-1,9,1);n=y(I,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(pD(b,!1),qD(b,GD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} +function LD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,HC);QA(d,0,0,b,c);a.pb?(X(d,(aA(),fA)),c=14*(a.Z+a.T),oD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,qA(HC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,IC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)nD(a,d,b,1),nD(a,d,b,2);a.d=c;AD(a.Vb,a.Rb,0,0)}} +function tD(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);Y(a,j,r,f,h);Y(a,g,r,f,h);j=~~(n/3);Y(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);sD(a,b,c+o-j,f,d-4-j-1,e,h)} +function MD(a,b,c){var d,e,f,g,j,h;ND(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=OD(b);b=new zC(b,j,!0);e=l;for(d=1;5>=d;++d)e=PD(b,j);d=QD(eC(Xn(e.substr(0,3)),10)).b;g=QD(eC(Xn(e.substr(3,3)),10)).b;PD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=PD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new RD(a,f)}fD(a,1,d,1);fD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new RD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",cD(a),!1;null!=a.j&&a.$&&SD(a.$,a.j,!0);null!=a.k&& +a.$&&SD(a.$,a.k,!1);j=TD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new UD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];fD(a,1,j,0)}c&&cD(a);return!0}function Mq(a,b){a.lb=!0;a.K=b}function FD(a,b){100>b&&(!OC[b]&&(OC[b]=new DA(Vb,0,b)),!QC[b]&&qs(QC,b,new tB(OC[b])),a.n=OC[b],a.o=QC[b])} +function Qq(a,b){var c,d;if(0==b)return!1;bD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:kD(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;VD(a,WD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new dv("Cannot redo. Index is out of range.");if(!d.b.d)throw new dv(Yb); +d.b=d.b.d;VD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Vt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Mq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=XD(d),YD(a,d,!1,!0),null!=a.tb&&BC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Vt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Mq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=XD(d),YD(a,d,!1,!0),null!=a.tb&&BC(a.tb,null));break;case 101:a.Mb&&ZD(a.Mb);a.Mb=new $D(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new aE(a):a.Eb.hc.d.hb?bE(a.Eb.hc.d):cE(a.Eb);break;case 114:a.c&& +ZD(a.c);a.c=new $D(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,dE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=eE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(gD,s,-1,4,1);hD(a.$,d);a.nb=!0;a.$=new UC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;fE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,gE(a.$,a.$.E),a.$.E=0,dD(a)):0<a.$.F&&(a.nb=!0,hE(a.$,a.$.F),a.$.F=0,dD(a));iE(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new jB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new bB(c),hB(j,g),g.d=c,uz(g.e,a);sy(a,j);a.F=j}iB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(ZD(a.p),a.p=null);0==a.$.E&&(a.p=new $D(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,dD(a)),18==a.e&&(d=ao((Nq(),Oq).hc.b.pb,Wg),jE(a.$,a.$.E,d),dD(a)),iE(a.$))}cD(a);return!0} +function Iq(a){var b,c,d;d=YC(a);c=l;if(a.Gb){var e,f,g;g=ks([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)eE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(kE(g[1][0],3)+kE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+lE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+lE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new mE(a,a.gb,a.vb)),c=lE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function nE(a,b,c,d){var e;e=c;var f=d,g,j;(g=oE(b),j=0!=(b.f&2),g||j)?(a.Gb?iB((!a.x&&(a.x=mD(a,!0)),a.x),a,e,f):iB((!a.w&&(a.w=mD(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=pE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=CD+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",cD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",cD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Qq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)gE(a.$,a.$.E),a.$.E=0,dD(a);else{if(106==a.d)return!0;if(108==a.d)qE(a.$,a.$.E,0),dD(a);else if(157==a.d)qE(a.$,a.$.E,1),dD(a);else if(158==a.d)qE(a.$,a.$.E,-1),dD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):dD(a);else if(206<=a.d&&229>=a.d)a.P=2,rE(a.$),dD(a);else if(230==a.d)a.P=3,dD(a);else if(233<=a.d&&262>a.d)sE(a.$,!1),dD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;jE(a.$,a.$.E,ao(a.Eb.f.hc.b.pb,Wg));a.$.n=!0;dD(a)}else if(105==a.d)tE(a.$),dD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=ao((Nq(),Oq).hc.b.pb,Wg),1>d.length&&(d=Kc),jE(a.$,a.$.E, +d)),dD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,rE(a.$),dD(a);else if(0<a.$.F)if(104==a.d)hE(a.$,a.$.F),a.$.F=0,dD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Mq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;gE(d,c);d.b[c]=0}a.$.F=0;dD(a)}else if(201==a.d)uE(a.$,a.$.F),dD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),dD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,dD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,dD(a);else if(206<=a.d&&229>=a.d)a.P=2,rE(a.$),dD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=ao(a.Eb.f.hc.b.pb,Wg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;dD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new lD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(vE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,rE(a.$)):300<a.d?(vE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=ao((Nq(),Oq).hc.b.pb,Wg),1>d.length&&(d=Kc),jE(a.$,1,d))):230==a.d?wE(a,null,!0):233<=a.d&&262>a.d?(vE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,sE(a.$,!0)):RB();dD(a)}else e=!1;e&&(iE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,cD(a))}return e} +function xE(a,b,c,d){var e,f;if(a.A||!a.ib||oE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=yE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ +r*h;h=r*j-q*h;if(0>n)if(1<b.w)gE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),hE(b,e),0<yE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Mq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<yE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Mq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(pE(b)||oE(b))aD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(gD,s,-1,4,1);hD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;bD(a);a.nb=!0;cD(a);a.Tb=c;a.Ub=d;return!0} +function zE(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||oE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((FC(),NC)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;AE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(AE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;bD(a);a.nb=!0;cD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function BE(a){if(a.A)return!0;a.jb&&(a.jb=!1,dD(a));a.lb=!1;a.Q=fh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=yE(b,b.u),6>b.A[c]&&(CE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),gE(b,b.u));b.D=!1;dD(a)}else a:{var b=a.$,e,f;c=yE(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Mq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Mq(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(ED((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(ED((b.N[b.G]+b.N[c])/2))))}}jD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,WD(b),b.b.d=c),dD(a),a.s=!1)}else 5==a.P&&(jD(a.$),dD(a));0<a.P&&(a.E=!1,bD(a),a.nb=!0,iE(a.$),DE(a.$),cD(a),a.P=0,a.i=!1);if(NC&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,bD(a),a.nb=!0,cD(a);return!0}function bD(a){a.mb=!1;a.ob=!1;a.nb=!1} +function AE(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,BC(a.sb,H(EE,s,126,[new T(a.f),new T(b)]))} +function FE(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Ef)?a.Gb=!1:-1<b.indexOf(cg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); +-1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(zf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(If)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& +(a.A=!0,a.Z=0,a.db=null,fD(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)GE(a.gb[d]),iD(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(Sf)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(md)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& +(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++CD;c&&cD(a)} +function cD(a){var b,c,d,e;b=pz(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Fe(a.db,d,c),a.A&&e&&fD(a,1,a.vb,0),DD(a),a.A||(a.Rb=a.Fe(a.Rb,b.c,2*a.Z+a.T),LD(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Fe(a.R,a.Z,c),BD(a),a.J=a.Fe(a.J,d,a.Z),xD(a))):(DD(a),a.A||(xD(a),a.E&&(LD(a),BD(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} +function HE(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=eE(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=ID(c,h);c.o.N&&0<c.y[h]&&(j+=Ub,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ba,1<Rj(c.B[h])&&(j+=Rj(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+IE(0.055999999999999994*c.K[h],0,2)+ba+IE(0.055999999999999994*-c.N[h], 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+a.u,Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=4,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),c=3;else if(238==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.E=a.u,a.t[a.v]=3,Z(a,0),a.q=!1,c=3;else if(242==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Z(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Z(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Z(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Z(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Z(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];gE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)vE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)CE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];fE(a);a.E=c+d;Z(a,0);o=a.K[a.u];r=a.N[a.u];gE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];CE(a);a.I[a.v]=n;a.J[a.v]=c+d;fE(a);b&&(gE(a,n),iD(a))}c=4}RG(a,c);a.E=a.G;b&& +(a.E=0)} +function QG(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function rE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])SG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,SG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Mq(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[PG(a,a.E,a.H[a.E][d])],2<d||1!=b){Mq(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(gD,s,-1,2,1);QG(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)vE(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)vE(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)vE(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)CE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[PG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[PG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(ED((a.K[b]+a.K[e])/2))),a.O[c]=O(N(ED((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;CE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(ED((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(ED((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(CE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(ED((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(ED((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(CE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(ED((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(ED((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(gE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&RG(a,j);-1<n&&(a.E=n)} +function SG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)vE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function RG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=yE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function PG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function TG(a,b,c){var d,e,f,g;e=fh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(nt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)nt(c[d])&&!Ps(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Vs(c[d],e)&&(b[d]=g,c[d]=fh,++f);if(f==a.u)break}return g==a.u} +function iD(a){var b,c,d;b=y(gD,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{hD(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;jD(a)}} +function hD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function qE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=UG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Mq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Mq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Mq(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Mq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Mq(a.o,"Charge change not possible on the halogen !");break;case 18:Mq(a.o, +"Use X button to change charge on the X atom !")}} +function TD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,m,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&gE(a,c);iD(a);Mq(a.o,"Smaller part(s) removed !");return 1} +function yE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function DE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];iE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),iE(a));4==a.t[d]&&(a.t[d]=1)}} +function OG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function fE(a){var b;VG(a);b=a.t.length;a.L=y(I,m,-1,b,1);a.O=y(I,m,-1,b,1);jD(a);iE(a)} +function vE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,m,-1,c,1),iG(a.c,b,a.c.length),a.c=b,b=y(I,m,-1,c,1),iG(a.B,b,a.B.length),a.B=b,b=y(I,m,-1,c,1),iG(a.y,b,a.y.length),a.y=b,b=y(I,m,-1,c,1),iG(a.e,b,a.e.length),a.e=b,b=y(vs,s,1,c,0),iG(a.d,b,a.d.length),a.d=b,b=y(vs,s,1,c,0),iG(a.p,b,a.p.length),a.p=b,b=y(gD,s,-1,c,1),iG(a.K,b,a.K.length),a.K=b,b=y(gD,s,-1,c,1),iG(a.N,b,a.N.length),a.N=b,b=ks([c,7]),iG(a.H,b,a.H.length),a.H=b,c=y(I,m,-1,c,1),iG(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function JD(a,b,c,d,e,f,g){var j;j=O(N(ED(a.K[c]-d/2)));g||(j-=e-d);a=O(N(ED(a.N[c]-~~(f/2))));return new bz(j-1-b,a-b,e+1+2*b,f+2*b)} +function CE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,m,-1,b,1),iG(a.I,c,a.I.length),a.I=c,c=y(I,m,-1,b,1),iG(a.J,c,a.J.length),a.J=c,c=y(I,m,-1,b,1),iG(a.t,c,a.t.length),a.t=c,c=y(I,m,-1,b,1),iG(a.C,c,a.C.length),a.C=c,c=y(I,m,-1,b,1),iG(a.L,c,a.L.length),a.L=c,c=y(I,m,-1,b,1),iG(a.O,c,a.O.length),a.O=c,b=y(vs,s,1,b,0),iG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function lE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(FC(),aa);j+="JME 2013-10-12 "+new wG+"\n \n";j+=kE(a.u,3)+kE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=IE(0.055999999999999994*(a.K[e]-c),10,4)+IE(0.055999999999999994*(g-a.N[e]),10,4)+IE(0,10,4);h=ID(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+kE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=kE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:WG(a,e)&&(g=2),c=kE(a.I[e],3)+kE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=kE(a.J[e],3)+kE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=kE(a.J[e],3)+kE(a.I[e],3)),j+=c+kE(g,3)+kE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+kE(e,4)+kE(a.B[e],4)+aa);return j+"M END\n"} +function KE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,R,ub,W,M,da,Hc,ag,Ab,Md,Nd,Od,Wa,Ic;q=y(I,m,-1,a.u+10,1);r=y(I,m,-1,a.u+10,1);n=y(I,m,-1,a.u+1,1);o=y(I,m,-1,7,1);Ab=y(I,m,-1,a.u+1,1);v=y(XG,s,-1,a.u+1,2);D=y(XG,s,-1,a.v+1,2);da=0;if(0==a.u)return l;TD(a,!0);ag=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ag=!1;break}if(a.o.t&&ag){YG(a);DE(a);ZG(a,D);$G(a,v,D);var Ib,td,ef,cc,xe,ud,vd,gb,gI,Ud,w,ya,Dm,Em,Ys,lf,Oa,Fm,Gm,Lc,Hm;Ib=y(I,m,-1,a.u+1,1);td=y(I,m,-1,a.u+1,1);gb=y(aH,s,-1,a.u+1,3);var Zs=a.u,Im, +qh,$s,mg,yj,Ee,mf;yj=y(aH,s,-1,Zs+2,3);Ee=y(I,m,-1,100,1);mf=5;mg=0;Ee[0]=3;yj[1]=hh;yj[2]=ih;$s=2;if(!(3>Zs))for(;mf<Ee[mg]*Ee[mg];){qh=0;for(Im=!0;Im&&qh<=mg&&mf>=Ee[qh]*Ee[qh];)0==mf%Ee[qh]?Im=!1:++qh;if(Im){yj[++$s]=kt(mf);if($s>=Zs)break;mg<Ee.length-1&&(++mg,Ee[mg]=mf)}mf+=2}for(w=1;w<=a.u;++w){for(ya=Gm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Gm*=a.i[ya]);Fm=a.c[w];18==Fm&&(Hm=a.p[w],ud=Hm.charCodeAt(0)-65+1,vd=0,1<Hm.length&&(vd=Hm.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Fm=28*ud+vd); +lf=0;-2>a.B[w]?lf=1:-2==a.B[w]?lf=2:-1==a.B[w]?lf=3:1==a.B[w]?lf=4:2==a.B[w]?lf=5:2<a.B[w]&&(lf=6);Lc=1;gb[w]=kt(Gm);Lc*=126;gb[w]=Ts(gb[w],kt(a.y[w]*Lc));Lc*=7;gb[w]=Ts(gb[w],kt(lf*Lc));Lc*=7;gb[w]=Ts(gb[w],kt(Fm*Lc));Lc*=783;gb[w]=Ts(gb[w],kt(a.A[w]*Lc))}for(xe=0;!TG(a,Ib,gb);){Ys=!1;for(w=1;w<=a.u;++w)Ib[w]!=td[w]&&(td[w]=Ib[w],Ys=!0);if(Ys){for(w=1;w<=a.u;++w){gb[w]=gh;for(ya=1;ya<=a.A[w];++ya)gb[w]=ot(gb[w],yj[Ib[a.H[w][ya]]])}xe=0}else if(0<xe){for(w=1;w<=a.u;++w)gb[w]=gh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){gb[w]=hh;break a}}else{for(w=1;w<=a.u;++w){gb[w]=gh;for(ya=1;ya<=a.A[w];++ya)ef=a.H[w][ya],gb[w]=ot(gb[w],kt(a.c[ef]*a.i[PG(a,w,ef)]))}xe=1}TG(a,Ib,gb);for(w=1;w<=a.u;++w)gb[w]=kt(td[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)td[w]=Ib[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(td[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; +a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];td[w]=td[Oa];td[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Ud=a.I[w],a.I[w]=a.J[w],a.J[w]=Ud,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Em=Dm= +a.u;cc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Dm?(Dm=a.I[ya],Em=a.J[ya],cc=ya):a.I[ya]==Dm&&a.J[ya]<Em&&(Em=a.J[ya],cc=ya);Ud=a.I[w];a.I[w]=a.I[cc];a.I[cc]=Ud;Ud=a.J[w];a.J[w]=a.J[cc];a.J[cc]=Ud;Ud=a.t[w];a.t[w]=a.t[cc];a.t[cc]=Ud;Ud=a.C[w];a.C[w]=a.C[cc];a.C[cc]=Ud;gI=a.f[w];a.f[w]=a.f[cc];a.f[cc]=gI}fE(a);iE(a);ZG(a,D);$G(a,v,D)}else{ZG(a,D);a.i=y(I,m,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,m,-1,a.u+1,1);Ic=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=Ab[c]){Hc=!0;for(J=1;J<=da;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Hc=!1;break}Hc&&(++da,q[da]=c,r[da]=g)}}else o[++M]=g;if(0==M){if(Ic==a.u)break;c=n[W--]}else if(1==M)Ab[o[1]]=c,c=o[1],a.b[c]=++Ic;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=PG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=PG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.b[e]=++Ic}}Ab=y(I,m,-1,a.u+1,1);b=y(I,m,-1,a.u+1,1);R=y(XG,s,-1,a.u+1,2);Md=y(XG,s,-1,a.u+1,2);f=Ic=W=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Ic]=c;for(a.b[c]=0;;){M=e=0;ub=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=da;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==W)break a;Md[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Nd=y(I,m,-1,a.v+1,1);Od=y(I,m,-1,a.u+1,1);if(a.o.Pb){var iI=Ab,tM=da,at,jI,rh,Fe,bt,ct,Ma,zj,dt;rh=y(I,m,-1,a.u+1,1);for(Ma=1;Ma<=a.u;++Ma)rh[b[Ma]]=Ma;bt=y(XG,s,-1, +a.v+1,2);for(Ma=1;Ma<=a.u;++Ma)at=b[Ma],jI=iI[at],Fe=PG(a,at,jI),0!=Fe&&(bH(a,Fe,rh,Nd,D),bt[Fe]=!0);for(Ma=1;Ma<=a.v;++Ma)bt[Ma]||bH(a,Ma,rh,Nd,D);Ma=1;a:for(;Ma<=a.u;++Ma)if(!(2>a.A[Ma]||4<a.A[Ma])){ct=dt=0;for(zj=1;zj<=a.A[Ma];++zj){Fe=PG(a,Ma,a.H[Ma][zj]);if(5==a.i[Fe])continue a;1==a.t[Fe]&&0!=cH(a,Fe,Ma)&&++dt;2==a.t[Fe]&&(ct=a.H[Ma][zj])}if(0!=dt)if(0<ct){var ja=a,lI=Ma,nf=rh,Xc=Od,sc=void 0,Aj=void 0,Mc=void 0,Ge=void 0,Nc=void 0,Jm=void 0,Km=void 0,Lm=void 0,Vd=void 0,Yc=void 0,Zc=void 0, +et=void 0,Bj=void 0,Wd=void 0,Cj=void 0,He=void 0,Dj=void 0,ft=void 0,Ej=void 0,Ie=void 0,mI=void 0,of=void 0,nI=void 0,gt=void 0,Fj=void 0,pf=void 0,Zc=1,Aj=lI,sc=y(I,m,-1,ja.u+1,1);for(sc[1]=lI;;){et=!1;for(Yc=1;Yc<=ja.A[Aj];++Yc)if(Mc=ja.H[Aj][Yc],!(Mc==sc[1]||Mc==sc[Zc-1]))if(Ge=PG(ja,Aj,Mc),2==ja.t[Ge]&&5!=ja.i[Ge]){Aj=sc[++Zc]=Mc;et=!0;break}if(!et)break}if(!(0==Zc%2||2>ja.A[sc[Zc]]||3<ja.A[sc[Zc]])){pf=sc[1];Nc=sc[~~((Zc+1)/2)];Vd=sc[Zc];of=Ie=He=Wd=0;gt=ft=!1;for(Yc=1;Yc<=ja.A[pf];++Yc)Mc= +ja.H[pf][Yc],Ge=PG(ja,pf,Mc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Wd?Wd=Mc:He=Mc);0<nf[He]&&nf[Wd]>nf[He]&&(Jm=Wd,Wd=He,He=Jm);Bj=Wd;0==Wd&&(Bj=He,ft=!0);for(Yc=1;Yc<=ja.A[Vd];++Yc)Mc=ja.H[Vd][Yc],Ge=PG(ja,Vd,Mc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Ie?Ie=Mc:of=Mc);0<nf[of]&&nf[Ie]>nf[of]&&(Jm=Ie,Ie=of,of=Jm);Ej=Ie;0==Ie&&(Ej=of,gt=!0);Cj=cH(ja,PG(ja,pf,Wd),pf);Dj=cH(ja,PG(ja,pf,He),pf);mI=cH(ja,PG(ja,Vd,Ie),Vd);nI=cH(ja,PG(ja,Vd,of),Vd);1<(0>Cj+Dj?-(Cj+Dj):Cj+Dj)||0!=mI||0!=nI?Mq(ja.o,"Bad stereoinfo on allene !"): +(Km=ja.K[sc[Zc-1]]-ja.K[Vd],Lm=ja.N[sc[Zc-1]]-ja.N[Vd],Fj=Math.sqrt(Km*Km+Lm*Lm),0.001>Fj&&(Fj=0.001),0<(ja.N[Ej]-ja.N[sc[Zc-1]])*(Km/Fj)-(ja.K[Ej]-ja.K[sc[Zc-1]])*(Lm/Fj)?Xc[Nc]=1:Xc[Nc]=-1,ft&&(Xc[Nc]*=-1),gt&&(Xc[Nc]*=-1),Bj==Wd&&0>Cj&&(Xc[Nc]*=-1),Bj==He&&0>Dj&&(Xc[Nc]*=-1),nf[Bj]>nf[Ej]&&(Xc[Nc]*=-1))}}else b:{var wb=a,Za=Ma,ht=iI,oI=rh,pI=q,qI=r,uM=tM,Mm=Od,Nm=void 0,$c=void 0,it=void 0,sh=void 0,Ca=void 0,th=void 0,xd=void 0,Gj=void 0,Xd=void 0,Qb=void 0,ga=void 0,fa=void 0,Je=void 0,Om=void 0, +ad=void 0,K=void 0,Pm=void 0,fa=y(I,m,-1,4,1),Om=y(I,m,-1,4,1),Hj=void 0,bd=void 0,Qm=void 0,Rm=void 0,jt=void 0,Ij=void 0,Ij=-1;0<ht[Za]&&(fa[++Ij]=ht[Za]);for(bd=1;bd<=uM;++bd)pI[bd]==Za&&(fa[++Ij]=qI[bd]),qI[bd]==Za&&(fa[++Ij]=pI[bd]);for(bd=Ij+1;bd<wb.A[Za];++bd){jt=wb.u+1;Qm=1;c:for(;Qm<=wb.A[Za];++Qm){Hj=wb.H[Za][Qm];for(Rm=0;Rm<bd;++Rm)if(Hj==fa[Rm])continue c;oI[Hj]<jt&&(jt=oI[Hj],fa[bd]=Hj)}}0==ht[Za]&&0<wb.y[Za]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<wb.y[Za]&&(fa[3]=fa[2],fa[2]= +fa[1],fa[1]=-1);for(Ca=Gj=th=sh=Pm=xd=Qb=0;4>Ca;++Ca)0>=fa[Ca]||(Nm=PG(wb,Za,fa[Ca]),Om[Ca]=cH(wb,Nm,Za),0<Om[Ca]?(++Qb,Pm=fa[Ca],th=fa[Ca]):0>Om[Ca]?(++xd,sh=fa[Ca],th=fa[Ca]):Gj=fa[Ca]);Xd=Qb+xd;K=y(I,m,-1,4,1);ad=0;if(3==wb.A[Za]){if(1==Qb&&1==xd||3==Xd&&0<Qb&&0<xd){Mq(wb.o,"Error in C3H stereospecification !");break b}Je=fa[0];1==Xd?Je=th:2==Xd&&(Je=Gj);ga=NG(wb,Za,Je,fa);K[0]=th;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Qb?ad=1:ad=-1}else if(4==wb.A[Za])if(1==Xd)ga=NG(wb,Za,th,fa),K[0]=ga[0],K[1]=ga[3], +K[2]=ga[2],K[3]=ga[1],0<Qb?ad=1:ad=-1;else{Je=fa[0];1<Gj&&(Je=Gj);1==Qb?Je=Pm:1==xd&&(Je=sh);ga=NG(wb,Za,Je,fa);$c=y(I,m,-1,4,1);for(Ca=0;4>Ca;++Ca)Nm=PG(wb,Za,ga[Ca]),$c[Ca]=cH(wb,Nm,Za);if(4==Xd){if(0==Qb||0==xd){Mq(wb.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==xd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],ad=$c[0];else{for(Ca=0;4>Ca;++Ca)-1==$c[Ca]&&($c[Ca]=0);Xd=2}}else if(3==Xd)if(3==Qb||3==xd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Qb?ad=-1:ad=1;else{1==Qb?Qb=it=1:xd= +it=-1;for(Ca=0;4>Ca;++Ca)$c[Ca]==it&&($c[Ca]=0);Xd=2}if(2==Xd)if(1==Qb&&1==xd)ga[1]==sh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==sh&&(ga[2]=ga[3]),K[0]=Pm,K[1]=sh,K[2]=ga[2],K[3]=ga[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){Mq(wb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Qb?ad=1:ad=-1}}var qb=void 0;fa[0]==K[1]?(qb=K[0],K[0]=K[1],K[1]=qb,qb=K[2],K[2]=K[3],K[3]=qb):fa[0]==K[2]?(qb=K[2],K[2]=K[0], +K[0]=qb,qb=K[1],K[1]=K[3],K[3]=qb):fa[0]==K[3]&&(qb=K[3],K[3]=K[0],K[0]=qb,qb=K[1],K[1]=K[2],K[2]=qb);fa[1]==K[2]?(qb=K[1],K[1]=K[2],K[2]=qb,qb=K[2],K[2]=K[3],K[3]=qb):fa[1]==K[3]&&(qb=K[1],K[1]=K[3],K[3]=qb,qb=K[2],K[2]=K[3],K[3]=qb);K[2]==fa[2]?Mm[Za]=1:K[2]==fa[3]?Mm[Za]=-1:Mq(wb.o,"Error in stereoprocessing ! - t30");Mm[Za]*=ad}}}Wa=new hG;j=y(I,m,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Wa.b.b+=ua);0<Ab[u]&&dH(a,c,Ab[c],Wa,Nd);var uh=v[c],Kb=void 0,Jj=void 0, +vh=void 0,U=void 0,U=Kc,Kb=!1;0!=a.B[c]&&(Kb=!0);0!=Od[c]&&(Kb=!0);vh=-1;for(Jj=1;Jj<=a.z;++Jj)if(a.r[Jj][0]==c){vh=a.r[Jj][1];break}-1<vh&&(Kb=!0);a.o.Ob&&0<a.e[c]&&(Kb=!0,vh=1);switch(a.c[c]){case 2:U=Bb;break;case 3:uh?U="c":U=Eb;break;case 4:uh?(U=Af,0<a.y[c]&&(Kb=!0)):U=ec;break;case 5:uh?U="o":U=lc;break;case 7:uh?(U="p",0<a.y[c]&&(Kb=!0)):U=nc;break;case 8:uh?U=ng:U=zc;break;case 13:uh?U=qg:U=Bc;Kb=!0;break;case 6:U=Cc;Kb=!0;break;case 9:U=Pb;break;case 10:U=Jb;break;case 11:U=Db;break;case 12:U= +Wb;break;case 1:U=Ub;Kb=!0;break;case 19:U=oc;Kb=!0;break;case 20:U=pc;Kb=!0;break;case 21:U=qc;Kb=!0;break;case 22:U=rc;Kb=!0;break;case 18:Kb=!0,U=a.p[c],(G(U,wa)||G(U,Uc)||G(U,vb))&&(Kb=!1)}Kb&&(U=Oc+U,1==Od[c]?U+=tb:-1==Od[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=xa:U+=Ba,1<Rj(a.B[c])&&(U+=Rj(a.B[c]))),-1<vh&&(U+=lb+vh),U+=Rc);on(Wa.b,U);for(E=1;E<=da;++E)if(q[E]==c||r[E]==c)d=r[E],d==c&&(d=q[E]),j[c]<j[d]&&dH(a,q[E],r[E],Wa,Nd),9<E&&(Wa.b.b+="%"),nn(Wa,l+ +(new T(E)).b);Md[c]&&(Wa.b.b+=va)}return Wa.b.b}function JE(a){a=new UC(a);fE(a);return a} +function gE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)kD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function hE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&gE(a,c);0==a.A[d]&&gE(a,d)} +function YG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=PG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&gE(a,c)}}}function VG(a){var b;b=a.c.length;a.H=ks([b,7]);a.A=y(I,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function $G(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,m,-1,a.v+1,1);q=y(XG,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[PG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(vb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(XG,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(XG,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:WG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(XG,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function jD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(ED((a.K[b]+a.K[c])/2))),a.O[d]=O(N(ED((a.N[b]+a.N[c])/2)))}function ZG(a,b){var c;for(c=1;c<=a.v;++c)KD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function ID(a,b){var c;c=(FC(),LC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function WG(a,b){return 2==a.t[b]?!0:!1}function KD(a,b,c){var d,e,f,g;g=1;a.b=y(I,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function tE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=ks([b+5,2]),iG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function dE(a){var b;a.z=0;a.s=0;KE(a);for(b=1;b<=a.u;++b)a.E=b,tE(a);a.E=0} +function eE(a){var b,c;b=y(gD,s,-1,4,1);hD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function aD(a,b){var c,d,e,f,g,j,h,n;c=y(gD,s,-1,4,1);hD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;hD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function GE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function jE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Oc)&&bG(c,Rc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Qj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Yn(c,d+1);try{a.o.z=eC(j,10)}catch(h){if(h=Li(h),A(h,123))a.o.z=0;else throw h;}a.E=b;tE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,lc)?5:G(d,nc)?7:G(d,zc)?8:G(d,Pb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Bc)?13:G(d,Cc)?6:G(d,oc)?19:G(d,pc)?20:G(d,qc)?21:G(d,rc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=aG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=aG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=aG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=aG(c,g++);for(;45==e;)--d,e=aG(c,g++)}a.B[b]=d}}} +function SD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new AC(b);try{for(;b.k=tC(b,b.b),b.k<b.j;)d=QD(eC(wC(b),10)).b,c=e=QD(eC(wC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Li(f),A(f,123))ln(f);else throw f;}}function dH(a,b,c,d,e){b=PG(a,b,c);5!=a.i[b]&&WG(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),on(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Qc)} +function uE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Mq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Mq(a.o,"Stereomarking allowed only on single and double bonds!")} +function bH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=PG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=PG(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=PG(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=PG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))Mq(a.o,"Not unique E/Z geometry !");else{j=PG(a,b,e);f=PG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=PG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function UG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=PG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(WG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function cH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function iE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=UG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function lD(a){MG(this);this.o=a;this.z=this.v=this.u=0} +function RD(a,b){var c,d,e,f,g,j,h;lD.call(this,a);f=l;j=OD(b);if(null!=j){h=new zC(b,j,!0);for(e=1;4>=e;++e)f=PD(h,j);g=QD(eC(Xn(f.substr(0,3)),10)).b;c=QD(eC(Xn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)vE(this),f=PD(h,j),this.K[e]=(new YF(VF(Xn(f.substr(0,10))))).b,this.N[e]=-(new YF(VF(Xn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Xn(f.substr(31,d-31)),jE(this,e,d),62<=f.length&&(f=Xn(f.substr(60,3)),0<f.length&&(f=QD(eC(f,10)).b,0<f&&(this.E=e,a.z=f,tE(this),this.E=0)));for(e=1;e<=c;++e)CE(this), +f=PD(h,j),this.I[e]=QD(eC(Xn(f.substr(0,3)),10)).b,this.J[e]=QD(eC(Xn(f.substr(3,3)),10)).b,g=QD(eC(Xn(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=QD(eC(Xn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);VG(this);GE(this);iD(this);for(fE(this);(h.k=tC(h,h.b),h.k<h.j)&&!(null==(f=wC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new yC(f);wC(g);wC(g);j=QD(eC(wC(g),10)).b; +for(e=1;e<=j;++e)c=QD(eC(wC(g),10)).b,this.B[c]=QD(eC(wC(g),10)).b}if(0==f.indexOf("M APO")){g=new yC(f);wC(g);wC(g);j=QD(eC(wC(g),10)).b;for(e=1;e<=j;++e)c=QD(eC(wC(g),10)).b,f=QD(eC(wC(g),10)).b,this.E=c,Z(this,0),jE(this,this.u,oc+f),this.E=0}}YG(this);fE(this)}} +function NE(a,b){var c,d,e,f,g;lD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));bG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new yC(b);d=QD(eC(wC(f),10)).b;e=QD(eC(wC(f),10)).b;for(c=1;c<=d;++c)g=wC(f),vE(this),jE(this,this.u,g),this.K[c]=(new YF(VF(wC(f)))).b,this.N[c]=-(new YF(VF(wC(f)))).b;for(c=1;c<=e;++c)if(CE(this),this.I[c]=QD(eC(wC(f),10)).b,this.J[c]=QD(eC(wC(f),10)).b,this.t[c]=QD(eC(wC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;VG(this);GE(this);iD(this)}catch(j){j=Li(j);if(A(j,123)){j.Ec();this.u=0;return}throw j;}YG(this);fE(this)}} +function UD(a,b,c){var d,e,f;lD.call(this,a);f=y(I,m,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(vE(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))CE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;fE(this);iD(this)} +function mE(a,b,c){var d,e,f,g,j;lD.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(I,m,-1,this.u+1,1);this.B=y(I,m,-1,this.u+1,1);this.y=y(I,m,-1,this.u+1,1);this.e=y(I,m,-1,this.u+1,1);this.d=y(vs,s,1,this.u+1,0);this.K=y(gD,s,-1,this.u+1,1);this.N=y(gD,s,-1,this.u+1,1);this.p=y(vs,s,1,this.u+1,0);this.I=y(I,m,-1,this.v+1,1);this.J=y(I,m,-1,this.v+1,1);this.t=y(I,m,-1,this.v+1,1);this.f=y(vs,s,1,this.v+1,0);this.C=y(I,m,-1,this.v+1,1);this.r=ks([this.z+1,2]); +f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}fE(this);iD(this)} +function UC(a){var b;MG(this);this.o=a.o;this.u=a.u;this.v=a.v;this.z=a.z;this.c=y(I,m,-1,this.u+1,1);iG(a.c,this.c,this.u+1);this.B=y(I,m,-1,this.u+1,1);iG(a.B,this.B,this.u+1);this.y=y(I,m,-1,this.u+1,1);iG(a.y,this.y,this.u+1);this.e=y(I,m,-1,this.u+1,1);iG(a.e,this.e,this.u+1);this.d=y(vs,s,1,this.u+1,0);iG(a.d,this.d,this.u+1);this.K=y(gD,s,-1,this.u+1,1);iG(a.K,this.K,this.u+1);this.N=y(gD,s,-1,this.u+1,1);iG(a.N,this.N,this.u+1);this.p=y(vs,s,1,this.u+1,0);iG(a.p,this.p,this.u+1);this.I=y(I, +m,-1,this.v+1,1);iG(a.I,this.I,this.v+1);this.J=y(I,m,-1,this.v+1,1);iG(a.J,this.J,this.v+1);this.t=y(I,m,-1,this.v+1,1);iG(a.t,this.t,this.v+1);this.f=y(vs,s,1,this.v+1,0);iG(a.f,this.f,this.v+1);this.C=y(I,m,-1,this.v+1,1);iG(a.C,this.C,this.v+1);this.r=ks([this.z+1,2]);for(b=1;b<=this.z;++b)this.r[b][0]=a.r[b][0],this.r[b][1]=a.r[b][1];this.k=a.k} +function IE(a,b,c){var d,e,f;if(0==c)return kE(L(a),b);9.0E-4>(0>=a?0-a:a)&&(a=0);a=O(N(ED(a*Math.pow(10,c))))/Math.pow(10,c);e=l+(new 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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+a*Math.sin(j)),n[f]=K(d+a*Math.cos(j));f=e+1;b.o&&(iE(b,!1),jE(b,zE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));W(b,h[0],n[0],h[1],n[1]);W(b,h[2],n[2],h[3],n[3]);W(b,h[4],n[4],h[5],n[5])}} +function EE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,AD);JB(d,0,0,b,c);a.pb?(U(d,(UA(),ZA)),c=14*(a.Z+a.T),hE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,jB(AD)),W(d,b-1,0,b-1,c-1),W(d,0,c-1,b-1-2,c-1),U(d,BD),W(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)gE(a,d,b,1),gE(a,d,b,2);a.d=c;tE(a.Vb,a.Rb,0,0)}} +function mE(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);W(a,j,r,f,h);W(a,g,r,f,h);j=~~(n/3);W(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);lE(a,b,c+o-j,f,d-4-j-1,e,h)} +function FE(a,b,c){var d,e,f,g,j,h;GE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=HE(b);b=new sD(b,j,!0);e=l;for(d=1;5>=d;++d)e=IE(b,j);d=JE(YC(mo(e.substr(0,3)),10)).b;g=JE(YC(mo(e.substr(3,3)),10)).b;IE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=IE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new KE(a,f)}ZD(a,1,d,1);ZD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new KE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",WD(a),!1;null!=a.j&&a.$&&LE(a.$,a.j,!0);null!=a.k&& +a.$&&LE(a.$,a.k,!1);j=ME(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new NE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];ZD(a,1,j,0)}c&&WD(a);return!0}function wr(a,b){a.lb=!0;a.K=b}function yE(a,b){100>b&&(!HD[b]&&(HD[b]=new wB(Zb,0,b)),!JD[b]&&at(JD,b,new mC(HD[b])),a.n=HD[b],a.o=JD[b])} +function Ar(a,b){var c,d;if(0==b)return!1;VD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:dE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;OE(a,PE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Pv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Pv(bc); +d.b=d.b.d;OE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Gu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(wr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QE(d),RE(a,d,!1,!0),null!=a.tb&&uD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Gu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(wr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QE(d),RE(a,d,!1,!0),null!=a.tb&&uD(a.tb,null));break;case 101:a.Mb&&SE(a.Mb);a.Mb=new TE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new UE(a):a.Eb.hc.d.hb?VE(a.Eb.hc.d):WE(a.Eb);break;case 114:a.c&& +SE(a.c);a.c=new TE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,XE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=YE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y($D,m,-1,4,1);aE(a.$,d);a.nb=!0;a.$=new ND(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;ZE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,$E(a.$,a.$.E),a.$.E=0,XD(a)):0<a.$.F&&(a.nb=!0,aF(a.$,a.$.F),a.$.F=0,XD(a));bF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new cC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new VB(c),aC(j,g),g.d=c,nA(g.e,a);kz(a,j);a.F=j}bC(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(SE(a.p),a.p=null);0==a.$.E&&(a.p=new TE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,XD(a)),18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),cF(a.$,a.$.E,d),XD(a)),bF(a.$))}WD(a);return!0} +function sr(a){var b,c,d;d=RD(a);c=l;if(a.Gb){var e,f,g;g=Vs([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)YE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(dF(g[1][0],3)+dF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+eF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+eF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new fF(a,a.gb,a.vb)),c=eF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function gF(a,b,c,d){var e;e=c;var f=d,g,j;(g=hF(b),j=0!=(b.f&2),g||j)?(a.Gb?bC((!a.x&&(a.x=fE(a,!0)),a.x),a,e,f):bC((!a.w&&(a.w=fE(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=iF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=vE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",WD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",WD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Ar(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)$E(a.$,a.$.E),a.$.E=0,XD(a);else{if(106==a.d)return!0;if(108==a.d)jF(a.$,a.$.E,0),XD(a);else if(157==a.d)jF(a.$,a.$.E,1),XD(a);else if(158==a.d)jF(a.$,a.$.E,-1),XD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,Y(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):XD(a);else if(206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(230==a.d)a.P=3,XD(a);else if(233<=a.d&&262>a.d)lF(a.$,!1),XD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;cF(a.$,a.$.E,uo(a.Eb.f.hc.b.pb,ch));a.$.n=!0;XD(a)}else if(105==a.d)mF(a.$),XD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),1>d.length&&(d=Rc),cF(a.$,a.$.E, +d)),XD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(0<a.$.F)if(104==a.d)aF(a.$,a.$.F),a.$.F=0,XD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])wr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;$E(d,c);d.b[c]=0}a.$.F=0;XD(a)}else if(201==a.d)nF(a.$,a.$.F),XD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),XD(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,XD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,XD(a);else if(206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=uo(a.Eb.f.hc.b.pb,ch);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;XD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new eE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(oF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,Y(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,kF(a.$)):300<a.d?(oF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),1>d.length&&(d=Rc),cF(a.$,1,d))):230==a.d?pF(a,null,!0):233<=a.d&&262>a.d?(oF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,lF(a.$,!0)):KC();XD(a)}else e=!1;e&&(bF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,WD(a))}return e} +function qF(a,b,c,d){var e,f;if(a.A||!a.ib||hF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=rF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ +r*h;h=r*j-q*h;if(0>n)if(1<b.w)$E(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- +q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Y(b,0),aF(b,e),0<rF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){wr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Y(b,N(M(Math.round(h))));b.j[b.w]=b.u;0<rF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;wr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(iF(b)||hF(b))UD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y($D,m,-1,4,1);aE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;VD(a);a.nb=!0;WD(a);a.Tb=c;a.Ub=d;return!0} +function sF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||hF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((yD(),GD)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;tF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(tF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;VD(a);a.nb=!0;WD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function uF(a){if(a.A)return!0;a.jb&&(a.jb=!1,XD(a));a.lb=!1;a.Q=mh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=rF(b,b.u),6>b.A[c]&&(vF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),$E(b,b.u));b.D=!1;XD(a)}else a:{var b=a.$,e,f;c=rF(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):wr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],wr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=N(M(xE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=N(M(xE((b.N[b.G]+b.N[c])/2))))}}cE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,PE(b),b.b.d=c),XD(a),a.s=!1)}else 5==a.P&&(cE(a.$),XD(a));0<a.P&&(a.E=!1,VD(a),a.nb=!0,bF(a.$),wF(a.$),WD(a),a.P=0,a.i=!1);if(GD&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,VD(a),a.nb=!0,WD(a);return!0}function VD(a){a.mb=!1;a.ob=!1;a.nb=!1} +function tF(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,uD(a.sb,H(xF,m,127,[new S(a.f),new S(b)]))} +function yF(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Kf)?a.Gb=!1:-1<b.indexOf(ig)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); 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2:c=y($D,m,-1,2,1);IH(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==rF(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;wr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];vF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&nF(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=N(M(xE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=N(M(xE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function lF(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.E=a.u-2,Y(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&jF(a,a.E,1),Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,jF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=5,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Y(a,0),a.E= +a.u,Y(a,0),a.c[a.u]=5,a.E=a.u,Y(a,0),a.E=a.u-2,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=4,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Y(a,0),a.c[a.u]=5,a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.E=a.u-1,Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.E=a.u-1,Y(a,0),c=3;else if(238==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Y(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.E=a.u,a.t[a.v]=3,Y(a,0),a.q=!1,c=3;else if(242==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Y(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Y(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Y(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Y(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Y(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)Y(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Y(a,0),a.E=a.u,Y(a,0),c=2;else if(247==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),c=3;else if(248==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),a.E=a.u,Y(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Y(a,0);e=a.K[a.u];g=a.N[a.u];$E(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)oF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)vF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];ZE(a);a.E=c+d;Y(a,0);o=a.K[a.u];r=a.N[a.u];$E(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];vF(a);a.I[a.v]=n;a.J[a.v]=c+d;ZE(a);b&&($E(a,n),bE(a))}c=4}JH(a,c);a.E=a.G;b&& +(a.E=0)} +function IH(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function kF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])KH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Y(a,0),a.E=a.u,KH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){wr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[HH(a,a.E,a.H[a.E][d])],2<d||1!=b){wr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y($D,m,-1,2,1);IH(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)oF(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)oF(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)oF(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)vF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[HH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[HH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(xE((a.K[b]+a.K[e])/2))),a.O[c]=N(M(xE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;vF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(vF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(vF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&($E(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&JH(a,j);-1<n&&(a.E=n)} +function KH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)oF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function JH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=rF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function HH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function LH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Yt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Yt(c[d])&&!Mt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)St(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.u)break}return g==a.u} +function bE(a){var b,c,d;b=y($D,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{aE(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;cE(a)}} +function aE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function jF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=MH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&wr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?wr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?wr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?wr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:wr(a.o,"Charge change not possible on the halogen !");break;case 18:wr(a.o, +"Use X button to change charge on the X atom !")}} +function ME(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&$E(a,c);bE(a);wr(a.o,"Smaller part(s) removed !");return 1} +function rF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function wF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];bF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),bF(a));4==a.t[d]&&(a.t[d]=1)}} +function GH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function ZE(a){var b;NH(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);cE(a);bF(a)} +function oF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),aH(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),aH(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),aH(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),aH(a.e,b,a.e.length),a.e=b,b=y(ft,m,1,c,0),aH(a.d,b,a.d.length),a.d=b,b=y(ft,m,1,c,0),aH(a.p,b,a.p.length),a.p=b,b=y($D,m,-1,c,1),aH(a.K,b,a.K.length),a.K=b,b=y($D,m,-1,c,1),aH(a.N,b,a.N.length),a.N=b,b=Vs([c,7]),aH(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),aH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function CE(a,b,c,d,e,f,g){var j;j=N(M(xE(a.K[c]-d/2)));g||(j-=e-d);a=N(M(xE(a.N[c]-~~(f/2))));return new Uz(j-1-b,a-b,e+1+2*b,f+2*b)} +function vF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),aH(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),aH(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),aH(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),aH(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),aH(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),aH(a.O,c,a.O.length),a.O=c,b=y(ft,m,1,b,0),aH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function eF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(yD(),aa);j+="JME 2013-10-12 "+new oH+"\n \n";j+=dF(a.u,3)+dF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=BF(0.055999999999999994*(a.K[e]-c),10,4)+BF(0.055999999999999994*(g-a.N[e]),10,4)+BF(0,10,4);h=BE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+dF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=dF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:OH(a,e)&&(g=2),c=dF(a.I[e],3)+dF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=dF(a.J[e],3)+dF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=dF(a.J[e],3)+dF(a.I[e],3)),j+=c+dF(g,3)+dF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+dF(e,4)+dF(a.B[e],4)+aa);return j+"M END\n"} +function DF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,Q,qb,V,L,fa,Jc,hg,xb,Qd,Rd,Sd,Wa,Kc;q=y(I,s,-1,a.u+10,1);r=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);xb=y(I,s,-1,a.u+1,1);v=y(PH,m,-1,a.u+1,2);D=y(PH,m,-1,a.v+1,2);fa=0;if(0==a.u)return l;ME(a,!0);hg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){hg=!1;break}if(a.o.t&&hg){QH(a);wF(a);RH(a,D);SH(a,v,D);var Ib,yd,kf,dc,Ee,zd,Ad,fb,TI,Yd,w,ya,Zm,$m,ut,qf,Pa,an,bn,Nc,cn;Ib=y(I,s,-1,a.u+1,1);yd=y(I,s,-1,a.u+1,1);fb=y(TH,m,-1,a.u+1,3);var vt=a.u,dn, +Ah,wt,tg,Kj,Le,rf;Kj=y(TH,m,-1,vt+2,3);Le=y(I,s,-1,100,1);rf=5;tg=0;Le[0]=3;Kj[1]=oh;Kj[2]=ph;wt=2;if(!(3>vt))for(;rf<Le[tg]*Le[tg];){Ah=0;for(dn=!0;dn&&Ah<=tg&&rf>=Le[Ah]*Le[Ah];)0==rf%Le[Ah]?dn=!1:++Ah;if(dn){Kj[++wt]=Vt(rf);if(wt>=vt)break;tg<Le.length-1&&(++tg,Le[tg]=rf)}rf+=2}for(w=1;w<=a.u;++w){for(ya=bn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(bn*=a.i[ya]);an=a.c[w];18==an&&(cn=a.p[w],zd=cn.charCodeAt(0)-65+1,Ad=0,1<cn.length&&(Ad=cn.charCodeAt(1)-97),0>zd&&(zd=0),0>Ad&&(Ad=0),an=28*zd+Ad); +qf=0;-2>a.B[w]?qf=1:-2==a.B[w]?qf=2:-1==a.B[w]?qf=3:1==a.B[w]?qf=4:2==a.B[w]?qf=5:2<a.B[w]&&(qf=6);Nc=1;fb[w]=Vt(bn);Nc*=126;fb[w]=Qt(fb[w],Vt(a.y[w]*Nc));Nc*=7;fb[w]=Qt(fb[w],Vt(qf*Nc));Nc*=7;fb[w]=Qt(fb[w],Vt(an*Nc));Nc*=783;fb[w]=Qt(fb[w],Vt(a.A[w]*Nc))}for(Ee=0;!LH(a,Ib,fb);){ut=!1;for(w=1;w<=a.u;++w)Ib[w]!=yd[w]&&(yd[w]=Ib[w],ut=!0);if(ut){for(w=1;w<=a.u;++w){fb[w]=nh;for(ya=1;ya<=a.A[w];++ya)fb[w]=Zt(fb[w],Kj[Ib[a.H[w][ya]]])}Ee=0}else if(0<Ee){for(w=1;w<=a.u;++w)fb[w]=nh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){fb[w]=oh;break a}}else{for(w=1;w<=a.u;++w){fb[w]=nh;for(ya=1;ya<=a.A[w];++ya)kf=a.H[w][ya],fb[w]=Zt(fb[w],Vt(a.c[kf]*a.i[HH(a,w,kf)]))}Ee=1}LH(a,Ib,fb);for(w=1;w<=a.u;++w)fb[w]=Vt(yd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)yd[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(yd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];yd[w]=yd[Pa];yd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Yd=a.I[w],a.I[w]=a.J[w],a.J[w]=Yd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){$m=Zm= +a.u;dc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Zm?(Zm=a.I[ya],$m=a.J[ya],dc=ya):a.I[ya]==Zm&&a.J[ya]<$m&&($m=a.J[ya],dc=ya);Yd=a.I[w];a.I[w]=a.I[dc];a.I[dc]=Yd;Yd=a.J[w];a.J[w]=a.J[dc];a.J[dc]=Yd;Yd=a.t[w];a.t[w]=a.t[dc];a.t[dc]=Yd;Yd=a.C[w];a.C[w]=a.C[dc];a.C[dc]=Yd;TI=a.f[w];a.f[w]=a.f[dc];a.f[dc]=TI}ZE(a);bF(a);RH(a,D);SH(a,v,D)}else{RH(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Kc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=xb[c]){Jc=!0;for(J=1;J<=fa;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Jc=!1;break}Jc&&(++fa,q[fa]=c,r[fa]=g)}}else o[++L]=g;if(0==L){if(Kc==a.u)break;c=n[V--]}else if(1==L)xb[o[1]]=c,c=o[1],a.b[c]=++Kc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=HH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=HH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);xb[e]=c;c=e;a.b[e]=++Kc}}xb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(PH,m,-1,a.u+1,2);Qd=y(PH,m,-1,a.u+1,2);f=Kc=V=0;for(u= +1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(xb[c]=f);b[++Kc]=c;for(a.b[c]=0;;){L=e=0;qb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=fa;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<qb&&(e=g,qb=a.b[g]))}if(0==e){if(0==V)break a;Qd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Rd=y(I,s,-1,a.v+1,1);Sd=y(I,s,-1,a.u+1,1);if(a.o.Pb){var VI=xb,jN=fa,xt,WI,Bh,Me,yt,zt,Oa,Lj,At;Bh=y(I,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Bh[b[Oa]]=Oa;yt=y(PH,m,-1, +a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)xt=b[Oa],WI=VI[xt],Me=HH(a,xt,WI),0!=Me&&(UH(a,Me,Bh,Rd,D),yt[Me]=!0);for(Oa=1;Oa<=a.v;++Oa)yt[Oa]||UH(a,Oa,Bh,Rd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){zt=At=0;for(Lj=1;Lj<=a.A[Oa];++Lj){Me=HH(a,Oa,a.H[Oa][Lj]);if(5==a.i[Me])continue a;1==a.t[Me]&&0!=VH(a,Me,Oa)&&++At;2==a.t[Me]&&(zt=a.H[Oa][Lj])}if(0!=At)if(0<zt){var ka=a,YI=Oa,sf=Bh,ad=Sd,sc=void 0,Mj=void 0,Oc=void 0,Ne=void 0,Pc=void 0,en=void 0,fn=void 0,gn=void 0,Zd=void 0,bd=void 0,cd=void 0, +Bt=void 0,Nj=void 0,$d=void 0,Oj=void 0,Oe=void 0,Pj=void 0,Ct=void 0,Qj=void 0,Pe=void 0,ZI=void 0,tf=void 0,$I=void 0,Dt=void 0,Rj=void 0,uf=void 0,cd=1,Mj=YI,sc=y(I,s,-1,ka.u+1,1);for(sc[1]=YI;;){Bt=!1;for(bd=1;bd<=ka.A[Mj];++bd)if(Oc=ka.H[Mj][bd],!(Oc==sc[1]||Oc==sc[cd-1]))if(Ne=HH(ka,Mj,Oc),2==ka.t[Ne]&&5!=ka.i[Ne]){Mj=sc[++cd]=Oc;Bt=!0;break}if(!Bt)break}if(!(0==cd%2||2>ka.A[sc[cd]]||3<ka.A[sc[cd]])){uf=sc[1];Pc=sc[~~((cd+1)/2)];Zd=sc[cd];tf=Pe=Oe=$d=0;Dt=Ct=!1;for(bd=1;bd<=ka.A[uf];++bd)Oc= +ka.H[uf][bd],Ne=HH(ka,uf,Oc),1!=ka.t[Ne]||5==ka.i[Ne]||(0==$d?$d=Oc:Oe=Oc);0<sf[Oe]&&sf[$d]>sf[Oe]&&(en=$d,$d=Oe,Oe=en);Nj=$d;0==$d&&(Nj=Oe,Ct=!0);for(bd=1;bd<=ka.A[Zd];++bd)Oc=ka.H[Zd][bd],Ne=HH(ka,Zd,Oc),1!=ka.t[Ne]||5==ka.i[Ne]||(0==Pe?Pe=Oc:tf=Oc);0<sf[tf]&&sf[Pe]>sf[tf]&&(en=Pe,Pe=tf,tf=en);Qj=Pe;0==Pe&&(Qj=tf,Dt=!0);Oj=VH(ka,HH(ka,uf,$d),uf);Pj=VH(ka,HH(ka,uf,Oe),uf);ZI=VH(ka,HH(ka,Zd,Pe),Zd);$I=VH(ka,HH(ka,Zd,tf),Zd);1<(0>Oj+Pj?-(Oj+Pj):Oj+Pj)||0!=ZI||0!=$I?wr(ka.o,"Bad stereoinfo on allene !"): +(fn=ka.K[sc[cd-1]]-ka.K[Zd],gn=ka.N[sc[cd-1]]-ka.N[Zd],Rj=Math.sqrt(fn*fn+gn*gn),0.001>Rj&&(Rj=0.001),0<(ka.N[Qj]-ka.N[sc[cd-1]])*(fn/Rj)-(ka.K[Qj]-ka.K[sc[cd-1]])*(gn/Rj)?ad[Pc]=1:ad[Pc]=-1,Ct&&(ad[Pc]*=-1),Dt&&(ad[Pc]*=-1),Nj==$d&&0>Oj&&(ad[Pc]*=-1),Nj==Oe&&0>Pj&&(ad[Pc]*=-1),sf[Nj]>sf[Qj]&&(ad[Pc]*=-1))}}else b:{var tc=a,uc=Oa,kN=VI,lN=Bh,mN=q,nN=r,oN=jN,hn=Sd,jn=void 0,dd=void 0,Et=void 0,Ch=void 0,Ca=void 0,Dh=void 0,Cd=void 0,Sj=void 0,ae=void 0,Rb=void 0,ha=void 0,Kb=void 0,Qe=void 0,kn=void 0, +ed=void 0,oa=void 0,ln=void 0,Kb=y(I,s,-1,4,1),kn=y(I,s,-1,4,1),Eh=tc,be=uc,aJ=lN,Ft=kN,bJ=mN,cJ=nN,pN=oN,Lb=Kb,Tj=void 0,fd=void 0,mn=void 0,nn=void 0,Gt=void 0,Uj=void 0,Uj=-1;0<Ft[be]&&(Lb[++Uj]=Ft[be]);for(fd=1;fd<=pN;++fd)bJ[fd]==be&&(Lb[++Uj]=cJ[fd]),cJ[fd]==be&&(Lb[++Uj]=bJ[fd]);for(fd=Uj+1;fd<Eh.A[be];++fd){Gt=Eh.u+1;mn=1;c:for(;mn<=Eh.A[be];++mn){Tj=Eh.H[be][mn];for(nn=0;nn<fd;++nn)if(Tj==Lb[nn])continue c;aJ[Tj]<Gt&&(Gt=aJ[Tj],Lb[fd]=Tj)}}0==Ft[be]&&0<Eh.y[be]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]= +Lb[0],Lb[0]=-1):0<Eh.y[be]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ca=Sj=Dh=Ch=ln=Cd=Rb=0;4>Ca;++Ca)0>=Kb[Ca]||(jn=HH(tc,uc,Kb[Ca]),kn[Ca]=VH(tc,jn,uc),0<kn[Ca]?(++Rb,ln=Kb[Ca],Dh=Kb[Ca]):0>kn[Ca]?(++Cd,Ch=Kb[Ca],Dh=Kb[Ca]):Sj=Kb[Ca]);ae=Rb+Cd;oa=y(I,s,-1,4,1);ed=0;if(3==tc.A[uc]){if(1==Rb&&1==Cd||3==ae&&0<Rb&&0<Cd){wr(tc.o,"Error in C3H stereospecification !");break b}Qe=Kb[0];1==ae?Qe=Dh:2==ae&&(Qe=Sj);ha=FH(tc,uc,Qe,Kb);oa[0]=Dh;oa[1]=-1;oa[2]=ha[2];oa[3]=ha[1];0<Rb?ed=1:ed=-1}else if(4==tc.A[uc])if(1== +ae)ha=FH(tc,uc,Dh,Kb),oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],0<Rb?ed=1:ed=-1;else{Qe=Kb[0];1<Sj&&(Qe=Sj);1==Rb?Qe=ln:1==Cd&&(Qe=Ch);ha=FH(tc,uc,Qe,Kb);dd=y(I,s,-1,4,1);for(Ca=0;4>Ca;++Ca)jn=HH(tc,uc,ha[Ca]),dd[Ca]=VH(tc,jn,uc);if(4==ae){if(0==Rb||0==Cd){wr(tc.o,"Error in C4 stereospecification !");break b}if(1==Rb||1==Cd)oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],ed=dd[0];else{for(Ca=0;4>Ca;++Ca)-1==dd[Ca]&&(dd[Ca]=0);ae=2}}else if(3==ae)if(3==Rb||3==Cd)oa[0]=ha[0],oa[1]=ha[3],oa[2]= +ha[2],oa[3]=ha[1],0<Rb?ed=-1:ed=1;else{1==Rb?Rb=Et=1:Cd=Et=-1;for(Ca=0;4>Ca;++Ca)dd[Ca]==Et&&(dd[Ca]=0);ae=2}if(2==ae)if(1==Rb&&1==Cd)ha[1]==Ch?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==Ch&&(ha[2]=ha[3]),oa[0]=ln,oa[1]=Ch,oa[2]=ha[2],oa[3]=ha[1],ed=1;else{if(dd[0]==dd[1]||dd[1]==dd[2]){wr(tc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=dd[0]?(oa[0]=ha[0],oa[1]=ha[2],oa[2]=ha[1],oa[3]=ha[3]):(oa[0]=ha[1],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[0]);1<Rb?ed=1:ed=-1}}var X=oa,Vj=Kb,mb=void 0;Vj[0]==X[1]?(mb= +X[0],X[0]=X[1],X[1]=mb,mb=X[2],X[2]=X[3],X[3]=mb):Vj[0]==X[2]?(mb=X[2],X[2]=X[0],X[0]=mb,mb=X[1],X[1]=X[3],X[3]=mb):Vj[0]==X[3]&&(mb=X[3],X[3]=X[0],X[0]=mb,mb=X[1],X[1]=X[2],X[2]=mb);Vj[1]==X[2]?(mb=X[1],X[1]=X[2],X[2]=mb,mb=X[2],X[2]=X[3],X[3]=mb):Vj[1]==X[3]&&(mb=X[1],X[1]=X[3],X[3]=mb,mb=X[2],X[2]=X[3],X[3]=mb);oa[2]==Kb[2]?hn[uc]=1:oa[2]==Kb[3]?hn[uc]=-1:wr(tc.o,"Error in stereoprocessing ! - t30");hn[uc]*=ed}}}Wa=new $G;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; +Q[c]&&(Wa.b.b+=ua);0<xb[u]&&WH(a,c,xb[c],Wa,Rd);var Fh=v[c],Mb=void 0,Wj=void 0,Gh=void 0,T=void 0,T=Rc,Mb=!1;0!=a.B[c]&&(Mb=!0);0!=Sd[c]&&(Mb=!0);Gh=-1;for(Wj=1;Wj<=a.z;++Wj)if(a.r[Wj][0]==c){Gh=a.r[Wj][1];break}-1<Gh&&(Mb=!0);a.o.Ob&&0<a.e[c]&&(Mb=!0,Gh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:Fh?T="c":T=Eb;break;case 4:Fh?(T=Gf,0<a.y[c]&&(Mb=!0)):T=ic;break;case 5:Fh?T="o":T=pc;break;case 7:Fh?(T="p",0<a.y[c]&&(Mb=!0)):T=rc;break;case 8:Fh?T=ug:T=Fc;break;case 13:Fh?T=xg:T=Hc;Mb=!0;break;case 6:T= +Ic;Mb=!0;break;case 9:T=Tb;break;case 10:T=Jb;break;case 11:T=Db;break;case 12:T=$b;break;case 1:T=Xb;Mb=!0;break;case 19:T=vc;Mb=!0;break;case 20:T=wc;Mb=!0;break;case 21:T=xc;Mb=!0;break;case 22:T=yc;Mb=!0;break;case 18:Mb=!0,T=a.p[c],(G(T,wa)||G(T,Yc)||G(T,wb))&&(Mb=!1)}Mb&&(T=Sc+T,1==Sd[c]?T+=vb:-1==Sd[c]&&(T+="@@"),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=xa:T+=Ba,1<bk(a.B[c])&&(T+=bk(a.B[c]))),-1<Gh&&(T+=nb+Gh),T+=Vc);Dn(Wa.b,T);for(E=1;E<=fa;++E)if(q[E]==c||r[E]==c)d= +r[E],d==c&&(d=q[E]),j[c]<j[d]&&WH(a,q[E],r[E],Wa,Rd),9<E&&(Wa.b.b+="%"),Cn(Wa,l+(new S(E)).b);Qd[c]&&(Wa.b.b+=va)}return Wa.b.b}function CF(a){a=new ND(a);ZE(a);return a} +function $E(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)dE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function aF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&$E(a,c);0==a.A[d]&&$E(a,d)} +function QH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=HH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&$E(a,c)}}}function NH(a){var b;b=a.c.length;a.H=Vs([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function SH(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,s,-1,a.v+1,1);q=y(PH,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[HH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(PH,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(PH,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:OH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],q[f]&&q[g])){d=y(PH,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function cE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(xE((a.K[b]+a.K[c])/2))),a.O[d]=N(M(xE((a.N[b]+a.N[c])/2)))}function RH(a,b){var c;for(c=1;c<=a.v;++c)DE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function BE(a,b){var c;c=(yD(),ED)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function OH(a,b){return 2==a.t[b]?!0:!1}function DE(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function mF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Vs([b+5,2]),aH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function XE(a){var b;a.z=0;a.s=0;DF(a);for(b=1;b<=a.u;++b)a.E=b,mF(a);a.E=0} +function YE(a){var b,c;b=y($D,m,-1,4,1);aE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function UD(a,b){var c,d,e,f,g,j,h,n;c=y($D,m,-1,4,1);aE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;aE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function zF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function cF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Sc)&&UG(c,Vc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Xb);g=ak(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Jv(c,d+1);try{a.o.z=YC(j,10)}catch(h){if(h=Vi(h),A(h,124))a.o.z=0;else throw h;}a.E=b;mF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ic)?4:G(d,pc)?5:G(d,rc)?7:G(d,Fc)?8:G(d,Tb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,$b)?12:G(d,Xb)?1:G(d,Hc)?13:G(d,Ic)?6:G(d,vc)?19:G(d,wc)?20:G(d,xc)?21:G(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=FG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=FG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=FG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=FG(c,g++);for(;45==e;)--d,e=FG(c,g++)}a.B[b]=d}}} +function LE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new tD(b);try{for(;b.k=mD(b,b.b),b.k<b.j;)d=JE(YC(pD(b),10)).b,c=e=JE(YC(pD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Vi(f),A(f,124))An(f);else throw f;}}function WH(a,b,c,d,e){b=HH(a,b,c);5!=a.i[b]&&OH(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),Dn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Uc)} +function nF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,wr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:wr(a.o,"Stereomarking allowed only on single and double bonds!")} +function UH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=HH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=HH(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, +q=j,j=g);h=HH(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=HH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))wr(a.o,"Not unique E/Z geometry !");else{j=HH(a,b,e);f=HH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=HH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function MH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=HH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(OH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function VH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function bF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=MH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function eE(a){EH(this);this.o=a;this.z=this.v=this.u=0} +function KE(a,b){var c,d,e,f,g,j,h;eE.call(this,a);f=l;j=HE(b);if(null!=j){h=new sD(b,j,!0);for(e=1;4>=e;++e)f=IE(h,j);g=JE(YC(mo(f.substr(0,3)),10)).b;c=JE(YC(mo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)oF(this),f=IE(h,j),this.K[e]=(new RG(OG(mo(f.substr(0,10))))).b,this.N[e]=-(new RG(OG(mo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=mo(f.substr(31,d-31)),cF(this,e,d),62<=f.length&&(f=mo(f.substr(60,3)),0<f.length&&(f=JE(YC(f,10)).b,0<f&&(this.E=e,a.z=f,mF(this),this.E=0)));for(e=1;e<=c;++e)vF(this), +f=IE(h,j),this.I[e]=JE(YC(mo(f.substr(0,3)),10)).b,this.J[e]=JE(YC(mo(f.substr(3,3)),10)).b,g=JE(YC(mo(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=JE(YC(mo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);NH(this);zF(this);bE(this);for(ZE(this);(h.k=mD(h,h.b),h.k<h.j)&&!(null==(f=pD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new rD(f);pD(g);pD(g);j=JE(YC(pD(g),10)).b; +for(e=1;e<=j;++e)c=JE(YC(pD(g),10)).b,this.B[c]=JE(YC(pD(g),10)).b}if(0==f.indexOf("M APO")){g=new rD(f);pD(g);pD(g);j=JE(YC(pD(g),10)).b;for(e=1;e<=j;++e)c=JE(YC(pD(g),10)).b,f=JE(YC(pD(g),10)).b,this.E=c,Y(this,0),cF(this,this.u,vc+f),this.E=0}}QH(this);ZE(this)}} +function GF(a,b){var c,d,e,f,g;eE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));UG(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new rD(b);d=JE(YC(pD(f),10)).b;e=JE(YC(pD(f),10)).b;for(c=1;c<=d;++c)g=pD(f),oF(this),cF(this,this.u,g),this.K[c]=(new RG(OG(pD(f)))).b,this.N[c]=-(new RG(OG(pD(f)))).b;for(c=1;c<=e;++c)if(vF(this),this.I[c]=JE(YC(pD(f),10)).b,this.J[c]=JE(YC(pD(f),10)).b,this.t[c]=JE(YC(pD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;NH(this);zF(this);bE(this)}catch(j){j=Vi(j);if(A(j,124)){j.Ic();this.u=0;return}throw j;}QH(this);ZE(this)}} +function NE(a,b,c){var d,e,f;eE.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(oF(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))vF(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= +1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;ZE(this);bE(this)} +function fF(a,b,c){var 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103:T(b,YD); +a.qb&&SB(b,h+1,g+1,a.Z,a.Z,!1);T(b,kB);KE(a,b,h,g,"NEW");break;case 106:T(b,lB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,kB);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));KE(a,b,h+6,g,pc);break;case 104:T(b,lB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,kB);break;case 105:a.Ob?(T(b,pB),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, +h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,kB)):KE(a,b,h,g,"123");break;case 114:T(b,rB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);TB(b,d,c,f,f);T(b,kB);LE(a,b,h,g,eB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); +break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:ME(a,b,h,g+2,3);break;case 207:ME(a,b,h,g,4);break; +case 208:ME(a,b,h,g,5);break;case 209:ME(a,b,h,g,1);break;case 210:ME(a,b,h,g,6);break;case 211:ME(a,b,h,g,7);break;case 212:ME(a,b,h,g,8);break;case 213:KE(a,b,h,g,"FG"),a.G=new hC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=bE[d]&&LE(a,b,h,g,$D[d],bE[d])} +function NE(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,YD),TB(d,0,0,c,b),a.pb?(T(d,(dB(),iB)),EE(d,-1,0,c,b-1)):(T(d,ZD),U(d,0,0,c-1-2,0),T(d,tB(YD)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),OE(d,a.Y),T(d,(dB(),kB)),-1!=a.K.toLowerCase().indexOf(me)&&T(d,lB),PE(d,a.K,10,15),QE(a.Vb,a.J,a.Z,a.D.b-a.Z))} +function RE(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,YD);TB(d,0,0,c,b);a.pb?(T(d,(dB(),iB)),U(d,0,b-1,c,b-1),e=SE*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,ZD),U(d,0,0,0,b-1),U(d,0,SE*a.Z,b-1,SE*a.Z),T(d,tB(YD)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=SE+2;++b)DE(a,d,1,b);QE(a.Vb,a.R,0,2*a.Z+a.T)}} +function TE(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);TB(e,0,0,c,b);d=a.eb?(pC(),sC):(pC(),uC);if((pC(),qC)==(pC(),qC))d==sC?e.b=l:e.b=zg;d=new CA(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,ub=o=v=r=j=void 0,Y=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=t=L=j=Y=Y=v=L=J=q=Y=L=t=ea=q=J=n=Q=o=v=v=E=J=void 0, +D=Q=1,n=2,ea=3;f.x&&(yE(f),vE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(UE(13*f.o.C*j)));VE(f.o,j);f.o.B&&(T(g,(dB(),kB)),EE(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(WD(),cE)[f.e[j]]),h=g,r=Dt(f.K[j]-o/2),Y=Dt(f.N[j]-o/2),L=t=o,FE(h,!0),GE(h,HE(h,r,Y,t,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(WD(),cE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* +J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ea*Q,J=3*ea*D,Y=y(M,s,-1,4,1),r=y(M,s,-1,4,1),Y[0]=Dt(f.K[h]+q),r[0]=Dt(f.N[h]-J),Y[1]=Dt(f.K[o]+q),r[1]=Dt(f.N[o]-J),Y[2]=Dt(f.K[o]-q),r[2]=Dt(f.N[o]+J),Y[3]=Dt(f.K[h]-q),r[3]=Dt(f.N[h]+J),o=g,h=Y,FE(o,!0),GE(o,WE(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(dB(),kB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(WD(),cE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];t=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-L,Q=r-t,D=Math.sqrt(J*J+Q*Q), +1>D&&(D=1),Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,oB);q=n*Q;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(t-J))),O(N(Math.round(Y+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(t+J))),O(N(Math.round(Y-q))),O(N(Math.round(r+J))));T(g,kB);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(t)));Y=O(N(Math.round(Y)));r=O(N(Math.round(r)));U(g,o,h,Y,r);L=O(N(Math.round(ea*Q)));t=O(N(Math.round(ea*D)));U(g,o+L,h-t,Y+L,r-t);U(g,o-L,h+t,Y-L,r+t);break;case 9:case 0:for(h= +0;10>h;++h)v=L-(L-Y)/10*h,E=t-(t-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));OE(g,f.o.n);o=XE(f.o.o);J=f.f[j];h=rb;null!=J&&(h=J);J=xC(f.o.o,h);L=O(N(Math.round((L+Y)/2-J/2)));q=O(N(Math.round((t+r)/2+~~(o/2)-1)));T(g,oB);PE(g,h,L,q);T(g,kB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(Y+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(t))),E[2]=O(N(Math.round(Y- +q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,FE(o,!0),GE(o,WE(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-Y)/10*h,E=t-(t-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(t))),O(N(Math.round(Y))),O(N(Math.round(r))))}}D=y(wE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= +D[o]/Q[o]+n/Q[o];OE(g,f.o.n);o=XE(f.o.o);J=y(Gt,m,1,f.u+1,0);Y=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(YE,m,100,f.u+1,0);t=2;1!=f.o.C&&(t=O(N(UE(2*f.o.C))));for(j=1;j<=f.u;++j)h=ZE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=xC(f.o.o,h),n[j]=$E(f,t,j,Y[j],Y[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,ub=l,f.o.Lb&& +0<f.y[j]&&(ub+=Vb,1<f.y[j]&&(ub+=f.y[j])),v=l,0!=f.B[j]&&(1<Oj(f.B[j])&&(v+=Oj(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+ub+v+l:h=v+ub+l+h,E||(q=h),J[j]=h,q=xC(f.o.o,q),v=xC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=$E(f,t,j,q,v,o,L),L=v.d+t+1,q=v.e+o+t,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(WD(),cE)[f.e[j]]),TB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(WD(),cE)[f.e[j]]):T(g,(dB(),kB)):T(g,(WD(),$D)[f.c[j]]),PE(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],L=O(N(UE(f.K[j]-q/2))),q=O(N(UE(f.N[j]+~~(o/2)-1))), +T(g,(dB(),oB)),PE(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(dB(),lB):(dB(),rB)),0<f.E&&106!=f.o.d&&(v=n[f.E],EE(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(UE(f.K[h]+q))),E[1]=O(N(UE(f.K[o]+q))),v[0]=O(N(UE(f.N[h]-J))),v[1]=O(N(UE(f.N[o]-J))),E[3]=O(N(UE(f.K[h]-q))),E[2]=O(N(UE(f.K[o]-q))),v[3]=O(N(UE(f.N[h]+J))),v[2]=O(N(UE(f.N[o]+J))),E[4]= +E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(FE(ea,!1),GE(ea,WE(ea,j,Q,5,!0)))),106==f.o.d&&aF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(dB(),lB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],EE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(dB(),iB)),U(e,c-1,0,c-1,b-1)):(T(e,tB(YD)),U(e,c-1,0,c-1,b-1),T(e,YD),U(e,c-2,0,c-2,b-1),T(e,ZD),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(dB(),oB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, +d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new GB(Wb,0,13),a.X=new wC(a.U),null!=a.cb&&(d=xC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(dB(),kB)),OE(e,a.U),PE(e,a.cb,c,b)));QE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} +function ME(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Dt(c+a*Math.sin(j)),n[f]=Dt(d+a*Math.cos(j));f=e+1;b.o&&(FE(b,!1),GE(b,WE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Dt(c+(a-3)*Math.sin(j)),n[f]=Dt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} +function bF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,YD);TB(d,0,0,b,c);a.pb?(T(d,(dB(),iB)),c=14*(a.Z+a.T),EE(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,tB(YD)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,ZD),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)DE(a,d,b,1),DE(a,d,b,2);a.d=c;QE(a.Vb,a.Rb,0,0)}} +function JE(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);IE(a,b,c+o-j,f,d-4-j-1,e,h)} +function cF(a,b,c){var d,e,f,g,j,h;dF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=eF(b);b=new CD(b,j,!0);e=l;for(d=1;5>=d;++d)e=fF(b,j);d=gF(hD(ho(e.substr(0,3)),10)).b;g=gF(hD(ho(e.substr(3,3)),10)).b;fF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=fF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new hF(a,f)}vE(a,1,d,1);vE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new hF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",QD(a),!1;null!=a.j&&a.$&&iF(a.$,a.j,!0);null!=a.k&& +a.$&&iF(a.$,a.k,!1);j=jF(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new kF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];vE(a,1,j,0)}c&&QD(a);return!0}function Jr(a,b){a.lb=!0;a.K=b}function VE(a,b){100>b&&(!eE[b]&&(eE[b]=new GB(Wb,0,b)),!gE[b]&&At(gE,b,new wC(eE[b])),a.n=eE[b],a.o=gE[b])} +function Nr(a,b){var c,d;if(0==b)return!1;sE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:AE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;lF(a,mF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new cw("Cannot redo. Index is out of range.");if(!d.b.d)throw new cw(Zb); +d.b=d.b.d;lF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Tu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Jr(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=nF(d),oF(a,d,!1,!0),null!=a.tb&&ED(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Tu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Jr(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=nF(d),oF(a,d,!1,!0),null!=a.tb&&ED(a.tb,null));break;case 101:a.Mb&&pF(a.Mb);a.Mb=new qF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new rF(a):a.Eb.hc.d.hb?sF(a.Eb.hc.d):tF(a.Eb);break;case 114:a.c&& +pF(a.c);a.c=new qF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,uF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=vF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(wE,m,-1,4,1);xE(a.$,d);a.nb=!0;a.$=new kE(a.$);d=Dt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;wF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,xF(a.$,a.$.E),a.$.E=0,tE(a)):0<a.$.F&&(a.nb=!0,yF(a.$,a.$.F),a.$.F=0,tE(a));zF(a.$);break;case 213:a.d= +c;if(!a.F){var e,f,g,j;j=new mC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new eC(c),kC(j,g),g.d=c,xA(g.e,a);tz(a,j);a.F=j}lC(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(pF(a.p),a.p=null);0==a.$.E&&(a.p=new qF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= +20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,tE(a)),18==a.e&&(d=ko((Kr(),Lr).hc.b.pb,ch),AF(a.$,a.$.E,d),tE(a)),zF(a.$))}QD(a);return!0} +function fr(a){var b,c,d;d=oE(a);c=l;if(a.Gb){var e,f,g;g=ht([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)vF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(BF(g[1][0],3)+BF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+CF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+CF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new DF(a,a.gb,a.vb)),c=CF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} +function EF(a,b,c,d){var e;e=c;var f=d,g,j;(g=FF(b),j=0!=(b.f&2),g||j)?(a.Gb?lC((!a.x&&(a.x=CE(a,!0)),a.x),a,e,f):lC((!a.w&&(a.w=CE(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=GF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=SE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",QD(a), +!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",QD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Nr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)xF(a.$,a.$.E),a.$.E=0,tE(a);else{if(106==a.d)return!0;if(108==a.d)HF(a.$,a.$.E,0),tE(a);else if(157==a.d)HF(a.$,a.$.E,1),tE(a);else if(158==a.d)HF(a.$,a.$.E,-1),tE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= +1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):tE(a);else if(206<=a.d&&229>=a.d)a.P=2,IF(a.$),tE(a);else if(230==a.d)a.P=3,tE(a);else if(233<=a.d&&262>a.d)JF(a.$,!1),tE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;AF(a.$,a.$.E,ko(a.Eb.f.hc.b.pb,ch));a.$.n=!0;tE(a)}else if(105==a.d)KF(a.$),tE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=ko((Kr(),Lr).hc.b.pb,ch),1>d.length&&(d=Nc),AF(a.$,a.$.E, +d)),tE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,IF(a.$),tE(a);else if(0<a.$.F)if(104==a.d)yF(a.$,a.$.F),a.$.F=0,tE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Jr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;xF(d,c);d.b[c]=0}a.$.F=0;tE(a)}else if(201==a.d)LF(a.$,a.$.F),tE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),tE(a),a.$.C[a.$.F]= +0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,tE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,tE(a);else if(206<=a.d&&229>=a.d)a.P=2,IF(a.$),tE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=ko(a.Eb.f.hc.b.pb,ch);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;tE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new BE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(MF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= +1,a.$.G=1,a.P=1,W(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,IF(a.$)):300<a.d?(MF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=ko((Kr(),Lr).hc.b.pb,ch),1>d.length&&(d=Nc),AF(a.$,1,d))):230==a.d?NF(a,null,!0):233<=a.d&&262>a.d?(MF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,JF(a.$,!0)):UC();tE(a)}else e=!1;e&&(zF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,QD(a))}return e} +function OF(a,b,c,d){var e,f;if(a.A||!a.ib||FF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=PF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ +q*h;h=q*j-r*h;if(0>n)if(1<b.w)xF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- +r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],W(b,0),yF(b,e),0<PF(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Jr(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;W(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<PF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Jr(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= +!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(GF(b)||FF(b))rE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(wE,m,-1,4,1);xE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;sE(a);a.nb=!0;QD(a);a.Tb=c;a.Ub=d;return!0} +function QF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||FF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((WD(),dE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;RF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(RF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= +0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;sE(a);a.nb=!0;QD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} +function SF(a){if(a.A)return!0;a.jb&&(a.jb=!1,tE(a));a.lb=!1;a.Q=mh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=PF(b,b.u),6>b.A[c]&&(TF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),xF(b,b.u));b.D=!1;tE(a)}else a:{var b=a.$,e,f;c=PF(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Jr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Jr(b.o,"Not possible connection !")): +(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(UE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(UE((b.N[b.G]+b.N[c])/2))))}}zE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,mF(b),b.b.d=c),tE(a),a.s=!1)}else 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+fI(r[2],d[2],r[3],d[3]),d=fI(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} +function W(a,b){var c,d,e,f,g,j,h,n;MF(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=gI(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- +a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(wE,m,-1,2,1);hI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==PF(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Jr(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= +1;++a.A[a.E];TF(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&LF(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(UE((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(UE((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} +function JF(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.E=a.u-2,W(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- +2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,W(a,0),a.q=!1,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&HF(a,a.E,1),W(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,HF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)W(a,0),a.E= +a.u,W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u-2,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)W(a,0),a.E=a.u,W(a,0),a.c[a.u]=4,a.E=a.u-1,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)W(a,0),a.c[a.u]=5,a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)W(a,0),a.c[a.u]=4,a.E=a.u,W(a,0),a.E=a.u-1,W(a,0),c=3;else if(238==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]= +3,a.q=!1,c=2;else if(249==a.o.d)W(a,0),a.E=a.u,W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)W(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.E=a.u,a.t[a.v]=3,W(a,0),a.q=!1,c=3;else if(242==a.o.d)W(a,0),a.E=a.u,a.q=!0,W(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)W(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)W(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)W(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)W(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)W(a,0),a.c[a.u]=4, +c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;W(a,0);e=a.K[a.u];g=a.N[a.u];xF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)MF(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], +a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)TF(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];wF(a);a.E=c+d;W(a,0);o=a.K[a.u];q=a.N[a.u];xF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];TF(a);a.I[a.v]=n;a.J[a.v]=c+d;wF(a);b&&(xF(a,n),yE(a))}c=4}iI(a,c);a.E=a.G;b&& +(a.E=0)} +function hI(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ +c*g/h,d[1]=a.N[b]+c*j/h)} +function IF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 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=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])jI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,jI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Jr(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; +return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[gI(a,a.E,a.H[a.E][d])],2<d||1!=b){Jr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(wE,m,-1,2,1);hI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)MF(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= +b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)MF(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= +a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)MF(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)TF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& +(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[gI(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], +1<a.t[gI(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(M,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(UE((a.K[b]+a.K[e])/2))),a.O[c]=O(N(UE((a.N[b]+a.N[e])/ +2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;TF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(UE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ +2)));a.O[a.v]=O(N(UE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(TF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(UE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(UE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(TF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(UE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(UE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< +h[f]&&(xF(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&iI(a,j);-1<n&&(a.E=n)} +function jI(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)MF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function iI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=PF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} +function gI(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function kI(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(lu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)lu(c[d])&&!$t(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)fu(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.u)break}return g==a.u} +function yE(a){var b,c,d;b=y(wE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{xE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;zE(a)}} +function xE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function HF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=lI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Jr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Jr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Jr(a.o,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Jr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Jr(a.o,"Charge change not possible on the halogen !");break;case 18:Jr(a.o, +"Use X button to change charge on the X atom !")}} +function jF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&xF(a,c);yE(a);Jr(a.o,"Smaller part(s) removed !");return 1} +function PF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function UF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];zF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),zF(a));4==a.t[d]&&(a.t[d]=1)}} +function fI(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function wF(a){var b;mI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);zE(a);zF(a)} +function MF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),AH(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),AH(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),AH(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),AH(a.e,b,a.e.length),a.e=b,b=y(Gt,m,1,c,0),AH(a.d,b,a.d.length),a.d=b,b=y(Gt,m,1,c,0),AH(a.p,b,a.p.length),a.p=b,b=y(wE,m,-1,c,1),AH(a.K,b,a.K.length),a.K=b,b=y(wE,m,-1,c,1),AH(a.N,b,a.N.length),a.N=b,b=ht([c,7]),AH(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),AH(a.A,c,a.A.length),a.A=c);a.c[a.u]= +3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function $E(a,b,c,d,e,f,g){var j;j=O(N(UE(a.K[c]-d/2)));g||(j-=e-d);a=O(N(UE(a.N[c]-~~(f/2))));return new cA(j-1-b,a-b,e+1+2*b,f+2*b)} +function TF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),AH(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),AH(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),AH(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),AH(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),AH(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),AH(a.O,c,a.O.length),a.O=c,b=y(Gt,m,1,b,0),AH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} +function CF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(WD(),aa);j+="JME 2013-10-12 "+new OH+"\n \n";j+=BF(a.u,3)+BF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=ZF(0.055999999999999994*(a.K[e]-c),10,4)+ZF(0.055999999999999994*(g-a.N[e]),10,4)+ZF(0,10,4);h=ZE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+BF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=BF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:nI(a,e)&&(g=2),c=BF(a.I[e],3)+BF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=BF(a.J[e],3)+BF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=BF(a.J[e],3)+BF(a.I[e],3)),j+=c+BF(g,3)+BF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+BF(e,4)+BF(a.B[e],4)+aa);return j+"M END\n"} +function aG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,Q,ub,Y,L,ea,Kc,og,zb,Td,Ud,Vd,Za,Lc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);zb=y(M,s,-1,a.u+1,1);v=y(oI,m,-1,a.u+1,2);D=y(oI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;jF(a,!0);og=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){og=!1;break}if(a.o.t&&og){pI(a);UF(a);qI(a,D);rI(a,v,D);var Ib,zd,pf,ec,Ge,Ad,Bd,ib,vJ,ae,w,ya,an,bn,it,vf,Pa,cn,dn,Oc,en;Ib=y(M,s,-1,a.u+1,1);zd=y(M,s,-1,a.u+1,1);ib=y(sI,m,-1,a.u+1,3);var jt=a.u,fn, +Dh,kt,Ag,Pj,Ne,wf;Pj=y(sI,m,-1,jt+2,3);Ne=y(M,s,-1,100,1);wf=5;Ag=0;Ne[0]=3;Pj[1]=oh;Pj[2]=ph;kt=2;if(!(3>jt))for(;wf<Ne[Ag]*Ne[Ag];){Dh=0;for(fn=!0;fn&&Dh<=Ag&&wf>=Ne[Dh]*Ne[Dh];)0==wf%Ne[Dh]?fn=!1:++Dh;if(fn){Pj[++kt]=iu(wf);if(kt>=jt)break;Ag<Ne.length-1&&(++Ag,Ne[Ag]=wf)}wf+=2}for(w=1;w<=a.u;++w){for(ya=dn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(dn*=a.i[ya]);cn=a.c[w];18==cn&&(en=a.p[w],Ad=en.charCodeAt(0)-65+1,Bd=0,1<en.length&&(Bd=en.charCodeAt(1)-97),0>Ad&&(Ad=0),0>Bd&&(Bd=0),cn=28*Ad+Bd); +vf=0;-2>a.B[w]?vf=1:-2==a.B[w]?vf=2:-1==a.B[w]?vf=3:1==a.B[w]?vf=4:2==a.B[w]?vf=5:2<a.B[w]&&(vf=6);Oc=1;ib[w]=iu(dn);Oc*=126;ib[w]=du(ib[w],iu(a.y[w]*Oc));Oc*=7;ib[w]=du(ib[w],iu(vf*Oc));Oc*=7;ib[w]=du(ib[w],iu(cn*Oc));Oc*=783;ib[w]=du(ib[w],iu(a.A[w]*Oc))}for(Ge=0;!kI(a,Ib,ib);){it=!1;for(w=1;w<=a.u;++w)Ib[w]!=zd[w]&&(zd[w]=Ib[w],it=!0);if(it){for(w=1;w<=a.u;++w){ib[w]=nh;for(ya=1;ya<=a.A[w];++ya)ib[w]=mu(ib[w],Pj[Ib[a.H[w][ya]]])}Ge=0}else if(0<Ge){for(w=1;w<=a.u;++w)ib[w]=nh;w=1;a:for(;w<=a.u- +1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){ib[w]=oh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=nh;for(ya=1;ya<=a.A[w];++ya)pf=a.H[w][ya],ib[w]=mu(ib[w],iu(a.c[pf]*a.i[gI(a,w,pf)]))}Ge=1}kI(a,Ib,ib);for(w=1;w<=a.u;++w)ib[w]=iu(zd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)zd[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(zd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; +a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];zd[w]=zd[Pa];zd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(ae=a.I[w],a.I[w]=a.J[w],a.J[w]=ae,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){bn=an= +a.u;ec=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<an?(an=a.I[ya],bn=a.J[ya],ec=ya):a.I[ya]==an&&a.J[ya]<bn&&(bn=a.J[ya],ec=ya);ae=a.I[w];a.I[w]=a.I[ec];a.I[ec]=ae;ae=a.J[w];a.J[w]=a.J[ec];a.J[ec]=ae;ae=a.t[w];a.t[w]=a.t[ec];a.t[ec]=ae;ae=a.C[w];a.C[w]=a.C[ec];a.C[ec]=ae;vJ=a.f[w];a.f[w]=a.f[ec];a.f[ec]=vJ}wF(a);zF(a);qI(a,D);rI(a,v,D)}else{qI(a,D);a.i=y(M,s,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(M,s,-1,a.u+1,1);Lc=1;a.b[1]=1;for(Y=0;;){L=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=zb[c]){Kc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Kc=!1;break}Kc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Lc==a.u)break;c=n[Y--]}else if(1==L)zb[o[1]]=c,c=o[1],a.b[c]=++Lc;else{n[++Y]=c;e=0;for(t=1;t<=L;++t)if(h=gI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=L;++t)if(h=gI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Lc}}zb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(oI,m,-1,a.u+1,2);Td=y(oI,m,-1,a.u+1,2);f=Lc=Y=0;for(t= +1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(zb[c]=f);b[++Lc]=c;for(a.b[c]=0;;){L=e=0;ub=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==Y)break a;Td[c]=!0;c=n[Y--]}else break}f=c;c=e;1<L&&(n[++Y]=f,Q[e]=!0)}Ud=y(M,s,-1,a.v+1,1);Vd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var xJ=zb,EN=ea,lt,yJ,Eh,Oe,mt,nt,Ma,Qj,ot;Eh=y(M,s,-1,a.u+1,1);for(Ma=1;Ma<=a.u;++Ma)Eh[b[Ma]]=Ma;mt=y(oI,m,-1, +a.v+1,2);for(Ma=1;Ma<=a.u;++Ma)lt=b[Ma],yJ=xJ[lt],Oe=gI(a,lt,yJ),0!=Oe&&(tI(a,Oe,Eh,Ud,D),mt[Oe]=!0);for(Ma=1;Ma<=a.v;++Ma)mt[Ma]||tI(a,Ma,Eh,Ud,D);Ma=1;a:for(;Ma<=a.u;++Ma)if(!(2>a.A[Ma]||4<a.A[Ma])){nt=ot=0;for(Qj=1;Qj<=a.A[Ma];++Qj){Oe=gI(a,Ma,a.H[Ma][Qj]);if(5==a.i[Oe])continue a;1==a.t[Oe]&&0!=uI(a,Oe,Ma)&&++ot;2==a.t[Oe]&&(nt=a.H[Ma][Qj])}if(0!=ot)if(0<nt){var ja=a,AJ=Ma,xf=Eh,Zc=Vd,tc=void 0,Rj=void 0,Pc=void 0,Pe=void 0,Qc=void 0,gn=void 0,hn=void 0,jn=void 0,be=void 0,$c=void 0,ad=void 0, +pt=void 0,Sj=void 0,ce=void 0,Tj=void 0,Qe=void 0,Uj=void 0,qt=void 0,Vj=void 0,Re=void 0,BJ=void 0,yf=void 0,CJ=void 0,rt=void 0,Wj=void 0,zf=void 0,ad=1,Rj=AJ,tc=y(M,s,-1,ja.u+1,1);for(tc[1]=AJ;;){pt=!1;for($c=1;$c<=ja.A[Rj];++$c)if(Pc=ja.H[Rj][$c],!(Pc==tc[1]||Pc==tc[ad-1]))if(Pe=gI(ja,Rj,Pc),2==ja.t[Pe]&&5!=ja.i[Pe]){Rj=tc[++ad]=Pc;pt=!0;break}if(!pt)break}if(!(0==ad%2||2>ja.A[tc[ad]]||3<ja.A[tc[ad]])){zf=tc[1];Qc=tc[~~((ad+1)/2)];be=tc[ad];yf=Re=Qe=ce=0;rt=qt=!1;for($c=1;$c<=ja.A[zf];++$c)Pc= +ja.H[zf][$c],Pe=gI(ja,zf,Pc),1!=ja.t[Pe]||5==ja.i[Pe]||(0==ce?ce=Pc:Qe=Pc);0<xf[Qe]&&xf[ce]>xf[Qe]&&(gn=ce,ce=Qe,Qe=gn);Sj=ce;0==ce&&(Sj=Qe,qt=!0);for($c=1;$c<=ja.A[be];++$c)Pc=ja.H[be][$c],Pe=gI(ja,be,Pc),1!=ja.t[Pe]||5==ja.i[Pe]||(0==Re?Re=Pc:yf=Pc);0<xf[yf]&&xf[Re]>xf[yf]&&(gn=Re,Re=yf,yf=gn);Vj=Re;0==Re&&(Vj=yf,rt=!0);Tj=uI(ja,gI(ja,zf,ce),zf);Uj=uI(ja,gI(ja,zf,Qe),zf);BJ=uI(ja,gI(ja,be,Re),be);CJ=uI(ja,gI(ja,be,yf),be);1<(0>Tj+Uj?-(Tj+Uj):Tj+Uj)||0!=BJ||0!=CJ?Jr(ja.o,"Bad stereoinfo on allene !"): +(hn=ja.K[tc[ad-1]]-ja.K[be],jn=ja.N[tc[ad-1]]-ja.N[be],Wj=Math.sqrt(hn*hn+jn*jn),0.001>Wj&&(Wj=0.001),0<(ja.N[Vj]-ja.N[tc[ad-1]])*(hn/Wj)-(ja.K[Vj]-ja.K[tc[ad-1]])*(jn/Wj)?Zc[Qc]=1:Zc[Qc]=-1,qt&&(Zc[Qc]*=-1),rt&&(Zc[Qc]*=-1),Sj==ce&&0>Tj&&(Zc[Qc]*=-1),Sj==Qe&&0>Uj&&(Zc[Qc]*=-1),xf[Sj]>xf[Vj]&&(Zc[Qc]*=-1))}}else b:{var uc=a,vc=Ma,FN=xJ,GN=Eh,HN=r,IN=q,JN=EN,kn=Vd,ln=void 0,bd=void 0,st=void 0,Fh=void 0,Ca=void 0,Gh=void 0,Dd=void 0,Xj=void 0,de=void 0,Sb=void 0,ha=void 0,Kb=void 0,Se=void 0,mn=void 0, +cd=void 0,na=void 0,nn=void 0,Kb=y(M,s,-1,4,1),mn=y(M,s,-1,4,1),Hh=uc,ee=vc,DJ=GN,tt=FN,EJ=HN,FJ=IN,KN=JN,Lb=Kb,Yj=void 0,dd=void 0,on=void 0,pn=void 0,ut=void 0,Zj=void 0,Zj=-1;0<tt[ee]&&(Lb[++Zj]=tt[ee]);for(dd=1;dd<=KN;++dd)EJ[dd]==ee&&(Lb[++Zj]=FJ[dd]),FJ[dd]==ee&&(Lb[++Zj]=EJ[dd]);for(dd=Zj+1;dd<Hh.A[ee];++dd){ut=Hh.u+1;on=1;c:for(;on<=Hh.A[ee];++on){Yj=Hh.H[ee][on];for(pn=0;pn<dd;++pn)if(Yj==Lb[pn])continue c;DJ[Yj]<ut&&(ut=DJ[Yj],Lb[dd]=Yj)}}0==tt[ee]&&0<Hh.y[ee]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]= +Lb[0],Lb[0]=-1):0<Hh.y[ee]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ca=Xj=Gh=Fh=nn=Dd=Sb=0;4>Ca;++Ca)0>=Kb[Ca]||(ln=gI(uc,vc,Kb[Ca]),mn[Ca]=uI(uc,ln,vc),0<mn[Ca]?(++Sb,nn=Kb[Ca],Gh=Kb[Ca]):0>mn[Ca]?(++Dd,Fh=Kb[Ca],Gh=Kb[Ca]):Xj=Kb[Ca]);de=Sb+Dd;na=y(M,s,-1,4,1);cd=0;if(3==uc.A[vc]){if(1==Sb&&1==Dd||3==de&&0<Sb&&0<Dd){Jr(uc.o,"Error in C3H stereospecification !");break b}Se=Kb[0];1==de?Se=Gh:2==de&&(Se=Xj);ha=eI(uc,vc,Se,Kb);na[0]=Gh;na[1]=-1;na[2]=ha[2];na[3]=ha[1];0<Sb?cd=1:cd=-1}else if(4==uc.A[vc])if(1== +de)ha=eI(uc,vc,Gh,Kb),na[0]=ha[0],na[1]=ha[3],na[2]=ha[2],na[3]=ha[1],0<Sb?cd=1:cd=-1;else{Se=Kb[0];1<Xj&&(Se=Xj);1==Sb?Se=nn:1==Dd&&(Se=Fh);ha=eI(uc,vc,Se,Kb);bd=y(M,s,-1,4,1);for(Ca=0;4>Ca;++Ca)ln=gI(uc,vc,ha[Ca]),bd[Ca]=uI(uc,ln,vc);if(4==de){if(0==Sb||0==Dd){Jr(uc.o,"Error in C4 stereospecification !");break b}if(1==Sb||1==Dd)na[0]=ha[0],na[1]=ha[3],na[2]=ha[2],na[3]=ha[1],cd=bd[0];else{for(Ca=0;4>Ca;++Ca)-1==bd[Ca]&&(bd[Ca]=0);de=2}}else if(3==de)if(3==Sb||3==Dd)na[0]=ha[0],na[1]=ha[3],na[2]= +ha[2],na[3]=ha[1],0<Sb?cd=-1:cd=1;else{1==Sb?Sb=st=1:Dd=st=-1;for(Ca=0;4>Ca;++Ca)bd[Ca]==st&&(bd[Ca]=0);de=2}if(2==de)if(1==Sb&&1==Dd)ha[1]==Fh?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==Fh&&(ha[2]=ha[3]),na[0]=nn,na[1]=Fh,na[2]=ha[2],na[3]=ha[1],cd=1;else{if(bd[0]==bd[1]||bd[1]==bd[2]){Jr(uc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=bd[0]?(na[0]=ha[0],na[1]=ha[2],na[2]=ha[1],na[3]=ha[3]):(na[0]=ha[1],na[1]=ha[3],na[2]=ha[2],na[3]=ha[0]);1<Sb?cd=1:cd=-1}}var $=na,$j=Kb,pb=void 0;$j[0]==$[1]?(pb= +$[0],$[0]=$[1],$[1]=pb,pb=$[2],$[2]=$[3],$[3]=pb):$j[0]==$[2]?(pb=$[2],$[2]=$[0],$[0]=pb,pb=$[1],$[1]=$[3],$[3]=pb):$j[0]==$[3]&&(pb=$[3],$[3]=$[0],$[0]=pb,pb=$[1],$[1]=$[2],$[2]=pb);$j[1]==$[2]?(pb=$[1],$[1]=$[2],$[2]=pb,pb=$[2],$[2]=$[3],$[3]=pb):$j[1]==$[3]&&(pb=$[1],$[1]=$[3],$[3]=pb,pb=$[2],$[2]=$[3],$[3]=pb);na[2]==Kb[2]?kn[vc]=1:na[2]==Kb[3]?kn[vc]=-1:Jr(uc.o,"Error in stereoprocessing ! - t30");kn[vc]*=cd}}}Za=new zH;j=y(M,s,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t]; +Q[c]&&(Za.b.b+=ua);0<zb[t]&&vI(a,c,zb[c],Za,Ud);var Ih=v[c],Mb=void 0,ak=void 0,Jh=void 0,V=void 0,V=Nc,Mb=!1;0!=a.B[c]&&(Mb=!0);0!=Vd[c]&&(Mb=!0);Jh=-1;for(ak=1;ak<=a.z;++ak)if(a.r[ak][0]==c){Jh=a.r[ak][1];break}-1<Jh&&(Mb=!0);a.o.Ob&&0<a.e[c]&&(Mb=!0,Jh=1);switch(a.c[c]){case 2:V=yb;break;case 3:Ih?V="c":V=Cb;break;case 4:Ih?(V=Gf,0<a.y[c]&&(Mb=!0)):V=fc;break;case 5:Ih?V="o":V=mc;break;case 7:Ih?(V="p",0<a.y[c]&&(Mb=!0)):V=oc;break;case 8:Ih?V=sg:V=Cc;break;case 13:Ih?V=vg:V=Ec;Mb=!0;break;case 6:V= +Fc;Mb=!0;break;case 9:V=Qb;break;case 10:V=Gb;break;case 11:V=Bb;break;case 12:V=Xb;break;case 1:V=Vb;Mb=!0;break;case 19:V=pc;Mb=!0;break;case 20:V=qc;Mb=!0;break;case 21:V=rc;Mb=!0;break;case 22:V=sc;Mb=!0;break;case 18:Mb=!0,V=a.p[c],(H(V,wa)||H(V,Xc)||H(V,tb))&&(Mb=!1)}Mb&&(V=Rc+V,1==Vd[c]?V+=sb:-1==Vd[c]&&(V+="@@"),1==a.y[c]?V+=Vb:1<a.y[c]&&(V+=Vb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<Oj(a.B[c])&&(V+=Oj(a.B[c]))),-1<Jh&&(V+=kb+Jh),V+=Uc);yn(Za.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= +q[E],d==c&&(d=r[E]),j[c]<j[d]&&vI(a,r[E],q[E],Za,Ud),9<E&&(Za.b.b+="%"),xn(Za,l+(new S(E)).b);Td[c]&&(Za.b.b+=va)}return Za.b.b}function $F(a){a=new kE(a);wF(a);return a} +function xF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)AE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], +c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} +function yF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&xF(a,c);0==a.A[d]&&xF(a,d)} +function pI(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=gI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&xF(a,c)}}}function mI(a){var b;b=a.c.length;a.H=ht([b,7]);a.A=y(M,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} +function rI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(oI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[gI(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(tb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(oI,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= +a.I[h];g=a.J[h];e=y(oI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:nI(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], +g=a.J[j],r[f]&&r[g])){d=y(oI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function zE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(UE((a.K[b]+a.K[c])/2))),a.O[d]=O(N(UE((a.N[b]+a.N[c])/2)))}function qI(a,b){var c;for(c=1;c<=a.v;++c)aF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} +function ZE(a,b){var c;c=(WD(),bE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function nI(a,b){return 2==a.t[b]?!0:!1}function aF(a,b,c){var d,e,f,g;g=1;a.b=y(M,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function KF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=ht([b+5,2]),AH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function uF(a){var b;a.z=0;a.s=0;aG(a);for(b=1;b<=a.u;++b)a.E=b,KF(a);a.E=0} +function vF(a){var b,c;b=y(wE,m,-1,4,1);xE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function rE(a,b){var c,d,e,f,g,j,h,n;c=y(wE,m,-1,4,1);xE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;xE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} +function XF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} +function AF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Rc)&&tH(c,Uc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Vb);g=Nj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=io(c,d+1);try{a.o.z=hD(j,10)}catch(h){if(h=Ui(h),A(h,124))a.o.z=0;else throw h;}a.E=b;KF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=H(d,Cb)?3:H(d,yb)?2:H(d,fc)?4:H(d,mc)?5:H(d,oc)?7:H(d,Cc)?8:H(d,Qb)?9:H(d,Gb)?10:H(d,Bb)?11:H(d,Xb)?12:H(d,Vb)?1:H(d,Ec)?13:H(d,Fc)?6:H(d,pc)?19:H(d,qc)?20:H(d,rc)?21:H(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=eH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=eH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=eH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=eH(c,g++);for(;45==e;)--d,e=eH(c,g++)}a.B[b]=d}}} +function iF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new DD(b);try{for(;b.k=wD(b,b.b),b.k<b.j;)d=gF(hD(zD(b),10)).b,c=e=gF(hD(zD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ui(f),A(f,124))vn(f);else throw f;}}function vI(a,b,c,d,e){b=gI(a,b,c);5!=a.i[b]&&nI(a,b)?d.b.b+=ob:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=rb,a=a.f[b],null!=a&&(e=a),yn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Tc)} +function LF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Jr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Jr(a.o,"Stereomarking allowed only on single and double bonds!")} +function tI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=gI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=gI(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, +r=j,j=g);h=gI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=gI(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))Jr(a.o,"Not unique E/Z geometry !");else{j=gI(a,b,e);f=gI(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=gI(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== +d[f]&&(0<r&&0<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function lI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=gI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(nI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function uI(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} +function zF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=lI(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= +4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= +0}0>c.y[d]&&(c.y[d]=0)}}}function BE(a){dI(this);this.o=a;this.z=this.v=this.u=0} +function hF(a,b){var c,d,e,f,g,j,h;BE.call(this,a);f=l;j=eF(b);if(null!=j){h=new CD(b,j,!0);for(e=1;4>=e;++e)f=fF(h,j);g=gF(hD(ho(f.substr(0,3)),10)).b;c=gF(hD(ho(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)MF(this),f=fF(h,j),this.K[e]=(new qH(nH(ho(f.substr(0,10))))).b,this.N[e]=-(new qH(nH(ho(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=ho(f.substr(31,d-31)),AF(this,e,d),62<=f.length&&(f=ho(f.substr(60,3)),0<f.length&&(f=gF(hD(f,10)).b,0<f&&(this.E=e,a.z=f,KF(this),this.E=0)));for(e=1;e<=c;++e)TF(this), +f=fF(h,j),this.I[e]=gF(hD(ho(f.substr(0,3)),10)).b,this.J[e]=gF(hD(ho(f.substr(3,3)),10)).b,g=gF(hD(ho(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=gF(hD(ho(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);mI(this);XF(this);yE(this);for(wF(this);(h.k=wD(h,h.b),h.k<h.j)&&!(null==(f=zD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new BD(f);zD(g);zD(g);j=gF(hD(zD(g),10)).b; +for(e=1;e<=j;++e)c=gF(hD(zD(g),10)).b,this.B[c]=gF(hD(zD(g),10)).b}if(0==f.indexOf("M APO")){g=new BD(f);zD(g);zD(g);j=gF(hD(zD(g),10)).b;for(e=1;e<=j;++e)c=gF(hD(zD(g),10)).b,f=gF(hD(zD(g),10)).b,this.E=c,W(this,0),AF(this,this.u,pc+f),this.E=0}}pI(this);wF(this)}} +function dG(a,b){var c,d,e,f,g;BE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));tH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new BD(b);d=gF(hD(zD(f),10)).b;e=gF(hD(zD(f),10)).b;for(c=1;c<=d;++c)g=zD(f),MF(this),AF(this,this.u,g),this.K[c]=(new qH(nH(zD(f)))).b,this.N[c]=-(new qH(nH(zD(f)))).b;for(c=1;c<=e;++c)if(TF(this),this.I[c]=gF(hD(zD(f),10)).b,this.J[c]=gF(hD(zD(f),10)).b,this.t[c]=gF(hD(zD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= +1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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113:Y(b,QA);c=a.X-8;e=g+~~((a.X-c)/2);d=f+~~((a.X-c)/2);rB(b,e,d,c,c);Y(b,KA);NF(a, -b,g,f,FA,"i");break;case 201:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)+2);Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)-2);Z(b,g+a.X-c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)-2);break;case 202:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));break;case 203:Z(b,g+c,f+~~(a.X/2)-2,g+a.X-c,f+~~(a.X/2)-2);Z(b,g+c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)+2);break;case 204:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+c,f+~~(a.X/2)-3,g+a.X-c,f+~~(a.X/2)-3);Z(b,g+c,f+~~(a.X/2)+3,g+a.X-c,f+~~(a.X/2)+3);break;case 205:Z(b,g+~~(c/2),f+ -2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:OF(a,b,g,f+2,3);break;case 207:OF(a,b,g,f,4);break;case 208:OF(a,b,g,f,5);break;case 209:OF(a,b,g,f,1);break;case 210:OF(a,b,g,f,6);break;case 211:OF(a,b,g,f,7);break;case 212:OF(a,b,g,f,8);break;case 213:MF(a,b,g,f,"FG"),a.E=new GB(g,f)}else c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? -c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=xD[c]&&NF(a,b,g,f,wD[c],xD[c])}function PF(a){var b,c,d;a.ib&&(null==a.I&&(a.I=j),d=a.H.a,c=a.B.b-a.X,b=a.X,Y(d,KD),rB(d,0,0,c,b),a.mb?(Y(d,(EA(),JA)),GF(d,-1,0,c,b-1)):(Y(d,lF),Z(d,0,0,c-1-2,0),Y(d,SA(KD)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),QF(d,a.W),Y(d,(EA(),KA)),-1!=a.I.toLowerCase().indexOf(ge)&&Y(d,LA),RF(d,a.I,10,15),SF(a.Nb,a.H,a.X,a.B.a-a.X))} -function TF(a){var b,c,d,e;if(a.jb){d=a.P.a;c=a.X;b=a.B.a-2*a.X-a.R;Y(d,KD);rB(d,0,0,c,b);a.mb?(Y(d,(EA(),JA)),Z(d,0,b-1,c,b-1),e=sD*(a.X+a.R)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.X-1,e,a.X-1,b-a.X)):(Y(d,lF),Z(d,0,0,0,b-1),Z(d,0,sD*a.X,b-1,sD*a.X),Y(d,SA(KD)),Z(d,c-1,0,c-1,b-1-a.X),Z(d,0,b-1,c-1,b-1));for(b=3;b<=sD+2;++b)FF(a,d,1,b);SF(a.Nb,a.P,0,2*a.X+a.R)}} -function UF(a){var b,c,d,e;if(a.kb){e=a.bb.a;c=a.B.b-a.X;b=a.B.a-3*a.X-a.R;Y(e,a.s);rB(e,0,0,c,b);d=a.cb?(NB(),QB):(NB(),SB);if((NB(),OB)==(NB(),OB))d==QB?e.a=j:e.a=tg;d=new cA(a.db);(e.n=d)&&d&&(e.b='stroke-width="'+d.e+ga);for(d=1;d<=a.sb;++d){var f=a.eb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,G=w=o=m=void 0,A=n=void 0,J=m=q=o=i=void 0,O=m=i=void 0,X=h=o=h=void 0,ca=w=A=void 0,M=ca=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=X=i=O=O=G=X=n=n=O=X=void 0,w=A=1,l= -2,ca=3;f.v&&(CF(f),zF(f.k,1,f.k.sb,0),f.v=!1);1!=f.k.A&&(l*=f.k.A,ca*=f.k.A,i=1,0.7>f.k.A&&(i=1.2),i=I(13*f.k.A*i),f.k.j=new eB(Vb,0,i),f.k.k=new UB((iq(),f.k.j)));f.k.z&&(Y(g,(EA(),KA)),GF(g,0,0,f.k.B.b-1,f.k.B.a-1));if(0!=f.s){if(-1==f.j){m=L(K(Math.round(12*l)));for(i=1;i<=f.s;++i)0<f.d[i]&&7>f.d[i]&&(Y(g,(jF(),nF)[f.d[i]]),h=g,o=I(f.I[i]-m/2),O=I(f.L[i]-m/2),X=M=m,HF(h,!0),IF(h,JF(h,o,O,M,X)));for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],0!=f.d[h]&&f.d[h]==f.d[m]&&(Y(g,(jF(),nF)[f.d[h]]),n=f.I[m]-f.I[h], -A=f.L[m]-f.L[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=3*ca*A,n=3*ca*w,O=v(H,r,-1,4,1),o=v(H,r,-1,4,1),O[0]=I(f.I[h]+q),o[0]=I(f.L[h]-n),O[1]=I(f.I[m]+q),o[1]=I(f.L[m]-n),O[2]=I(f.I[m]-q),o[2]=I(f.L[m]+n),O[3]=I(f.I[h]-q),o[3]=I(f.L[h]+n),m=g,h=O,HF(m,!0),IF(m,VF(m,h,o,4,!0)))}for(i=1;i<=f.t;++i){Y(g,(EA(),KA));h=f.G[i];m=f.H[i];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[m]&&Y(g,(jF(),nF)[f.d[h]]);if(3==f.A[i]||4==f.A[i])o=h,h=m,m=o;X=f.I[h];M=f.L[h];O=f.I[m];o=f.L[m];if(1!=f.r[i]||0!=f.A[i])n=O-X,A=o- -M,w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w;switch(f.r[i]){case 2:10<=f.A[i]&&Y(g,OA);q=l*A;n=l*w;Z(g,L(K(Math.round(X+q))),L(K(Math.round(M-n))),L(K(Math.round(O+q))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(X-q))),L(K(Math.round(M+n))),L(K(Math.round(O-q))),L(K(Math.round(o+n))));Y(g,KA);break;case 3:m=L(K(Math.round(X)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);X=L(K(Math.round(ca*A)));M=L(K(Math.round(ca*w)));Z(g,m+X,h-M,O+X,o-M);Z(g,m-X,h+M,O-X,o+M);break; -case 9:case 0:for(h=0;10>h;++h)G=X-(X-O)/10*h,J=M-(M-o)/10*h,Z(g,L(K(Math.round(G))),L(K(Math.round(J))),L(K(Math.round(G))),L(K(Math.round(J))));QF(g,f.k.j);m=WF(f.k.k);n=f.e[i];h=rb;null!=n&&(h=n);n=VB(f.k.k,h);X=L(K(Math.round((X+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));Y(g,OA);RF(g,h,X,n);Y(g,KA);break;default:if(1==f.A[i]||3==f.A[i])q=ca*A,n=ca*w,J=v(H,r,-1,3,1),G=v(H,r,-1,3,1),J[0]=L(K(Math.round(O+q))),G[0]=L(K(Math.round(o-n))),J[1]=L(K(Math.round(X))),G[1]=L(K(Math.round(M))),J[2]= -L(K(Math.round(O-q))),G[2]=L(K(Math.round(o+n))),m=g,h=J,o=G,HF(m,!0),IF(m,VF(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){q=ca*A;n=ca*w;for(h=0;10>h;++h)G=X-(X-O)/10*h,J=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(G+q*m))),L(K(Math.round(J-n*m))),L(K(Math.round(G-q*m))),L(K(Math.round(J+n*m))))}else Z(g,L(K(Math.round(X))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(AF,k,-1,f.s+1,1);A=v(H,r,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++A[h],++A[m],w[h]=w[h]/ -A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];QF(g,f.k.j);m=WF(f.k.k);M=v(nt,k,1,f.s+1,0);O=v(H,r,-1,f.s+1,1);o=v(H,r,-1,f.s+1,1);l=v(XF,k,53,f.s+1,0);for(i=1;i<=f.s;++i)h=YF(f,i),(null==h||1>h.length)&&(h=xa),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=VB(f.k.k,h),l[i]=ZF(f,i,O[i],O[i],m,!1)):(X=w[i]<f.I[i],G=!0,1<A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(X=!0),n=h,J=j,f.k.Eb&&0<f.w[i]&&(J+=Ub, -1<f.w[i]&&(J+=f.w[i])),q=j,0!=f.z[i]&&(1<Rj(f.z[i])&&(q+=Rj(f.z[i])),0<f.z[i]?q+=za:q+=Ca),X||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),M[i]=h,n=VB(f.k.k,n),q=VB(f.k.k,h),O[i]=n,o[i]=q,q=l[i]=ZF(f,i,n,q,m,X),X=q.c+2+1,n=q.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(jF(),nF)[f.d[i]]),rB(g,q.c,q.d,q.b,q.a),1==f.j?0!=f.d[i]?Y(g,(jF(),nF)[f.d[i]]):Y(g,(EA(),KA)):Y(g,(jF(),wD)[f.b[i]]),RF(g,h,X,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],q=o[i],X=L(K(wE(f.I[i]-n/2))),n=L(K(wE(f.L[i]+~~(m/2)-1))),Y(g,(EA(),OA)),RF(g, 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-f.k.b&&(ca=g,i=J,A=G,ca.n&&(HF(ca,!1),IF(ca,VF(ca,i,A,5,!0)))),106==f.k.b&&$F(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(EA(),LA));for(i=1;i<=f.s;++i)0<f.a[i]&&(q=l[i],GF(g,q.c,q.d,q.b,q.a))}}}a.y||(a.mb?(Y(e,(EA(),JA)),Z(e,c-1,0,c-1,b-1)):(Y(e,SA(KD)),Z(e,c-1,0,c-1,b-1),Y(e,KD),Z(e,c-2,0,c-2,b-1),Y(e,lF),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(EA(),OA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new eB(Vb,0,13),a.V=new UB(a.S),null!=a.ab&&(d=VB(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(EA(),KA)),QF(e,a.S),RF(e,a.ab,c,b)));SF(a.Nb,a.bb,a.X,2*a.X+a.R)}} -function OF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(H,r,-1,9,1);l=v(H,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.n&&(HF(b,!1),IF(b,VF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function aG(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,KD);rB(d,0,0,b,c);a.mb?(Y(d,(EA(),JA)),c=13*(a.X+a.R),GF(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,SA(KD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,lF),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)FF(a,d,b,1),FF(a,d,b,2);a.b=c;SF(a.Nb,a.Kb,0,0)}} -function LF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);KF(a,b,c+m-i,f,d-4-i-1,e,h)} -function bG(a,b){var c,d,e,f,g,i,h;PD(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=cG(b);h=new $C(b,g,!0);d=j;for(c=1;5>=c;++c)d=dG(h,g);c=sE(HC(Un(d.substr(0,3)),10)).a;f=sE(HC(Un(d.substr(3,3)),10)).a;dG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=dG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new eG(a,e)}zF(a,1,c,1);zF(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new eG(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",fD(a),!1;null!=a.f&&a.Y&&AD(a.Y,a.f,!0);null!=a.i&& -a.Y&&AD(a.Y,a.i,!1);g=fG(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new gG(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];zF(a,1,g,0)}fD(a);return!0} -function hG(a,b){var c,d,e,f,g,i,h,l;PD(a);c=f=0;l=new $C(b,"|>",!0);e=-1<b.indexOf(qb);i=1;g=TC(l);a.sb=0;for(d=1;d<=g;++d)if(h=XC(l),Un(h),!D(h,fh))if(D(h,qb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new TD(a,h);if(0==a.Y.s)return VD(a,"ERROR - problems in reading/processing molecule !"),tC(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return VD(a,"ERROR - strange reaction - fixing !"),tC(),!1;if(3<i)return VD(a,"ERROR - strange reaction !"),tC(),!1;1<a.sb&&!e&&uD(a,Af);e&&!a.Ab&&uD(a,cg);!e&&a.Ab&& -uD(a,Ef);e?(zF(a,1,f,1),zF(a,f+1,c-1,2),zF(a,c,a.sb,3)):zF(a,1,a.sb,0);fD(a);return!0}function wr(a,b){a.ib=!0;a.I=b} -function Ar(a,b){var c,d;if(0==b)return!1;xF(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:LD(a);d=a.Z;d.a=d.b;d.b.c=null;iG(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;jG(a,gF(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new Kv("Cannot redo. Index is out of range."); -if(!d.a.c)throw new Kv(Zb);d.a=d.a.c;jG(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=yu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=gc):(wr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=zE(d),BD(a,d,!1),null!=a.qb&&bD(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=yu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=gc):(wr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=zE(d),BD(a,d,!1),null!=a.qb&&bD(a.qb,null));break;case 101:a.Fb&&aF(a.Fb);a.Fb=new kG(1,a);a.b=c;break;case 107:!a.yb?a.yb=new lG(a):a.yb._b.c.$?mG(a.yb._b.c): -ID(a.yb);break;case 113:a.a&&aF(a.a);a.a=new kG(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,vD(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=nG(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(AF,k,-1,4,1);BF(a.Y,d);a.kb=!0;a.Y=new qF(a.Y);d=I(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;UD(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,oG(a.Y,a.Y.C),a.Y.C=0,yF(a)):0<a.Y.D&&(a.kb=!0,pG(a.Y,a.Y.D), -a.Y.D=0,yF(a));qG(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new KB;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new DB(c),JB(i,g),g.c=c,Yz(g.d,a);Wy(a,i);a.D=i}rG(a.D.a,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(aF(a.n),a.n=null);0==a.Y.C&&(a.n=new kG(2,a));a.c= -18;break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,yF(a)),18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),sG(a.Y,a.Y.C,d),yF(a)),qG(a.Y))}fD(a);return!0} -function Tq(a){var b,c,d;d=WD(a);c=j;if(a.Ab){var e,f,g;g=ct([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)nG(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(tG(g[1][0],3)+tG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+uG(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+uG(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new vG(a,a.eb,a.sb)),c=uG(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} -function wG(a,b,c,d){var e;e=c;var f=d,g,i;(g=xG(b),i=0!=(b.e&2),g||i)?(g=a.Ab?(!a.v&&(a.v=rD(a,!0)),a.v):(!a.u&&(a.u=rD(a,!1)),a.u),rG(g.a,a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=yG(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){e=0;for(b=1;13>=b;++b)if(c<b*(a.X+a.R)){e=b;break}c=0;for(b=1;b<=sD+2;++b)if(d<b*(a.X+a.R)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",fD(a),!0; -if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=Ar(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)oG(a.Y,a.Y.C),a.Y.C=0,yF(a);else{if(106==a.b)return!0;if(108==a.b)zG(a.Y,a.Y.C,0),yF(a);else if(157==a.b)zG(a.Y,a.Y.C,1),yF(a);else if(158==a.b)zG(a.Y,a.Y.C,-1),yF(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):yF(a);else if(206<= -a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(230==a.b)a.N=3,yF(a);else if(233<=a.b&&262>a.b)BG(a.Y,!1),yF(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;sG(a.Y,a.Y.C,$n(a.yb.e._b.a.gb,Xg));yF(a)}else if(105==a.b)CG(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),1>d.length&&(d=Oc),sG(a.Y,a.Y.C,d)),yF(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(0<a.Y.D)if(104==a.b)pG(a.Y,a.Y.D),a.Y.D= -0,yF(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])wr(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;oG(d,c);d.a[c]=0}a.Y.D=0;yF(a)}else if(201==a.b)DG(a.Y,a.Y.D),yF(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),yF(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,yF(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,yF(a);else if(206<= -a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(107==a.b){if(!a.yb.b)return!0;d=$n(a.yb.e._b.a.gb,Xg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;yF(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new EF(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(EG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<=a.b&&229>=a.b? -(a.Y.K=c,a.Y.N=d,a.N=2,AG(a.Y)):300<a.b?(EG(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),1>d.length&&(d=Oc),sG(a.Y,1,d))):230==a.b?zD(a,null):233<=a.b&&262>a.b?(EG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,BG(a.Y,!0)):tC();yF(a)}else e=!1;e&&(qG(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,fD(a))}return e} -function FG(a,b,c,d){var e,f;if(a.y||!a.gb||xG(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=GG(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.u)oG(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),pG(b,e),0<GG(b,b.s)&&(b.B=!0)}else{if(b.B)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.u;if(100<b.u){wr(b.k,"You are too focused on chains, enough of it for now !");--b.u;break 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XG(a,b,c,d){var e,f,g,i,h,l,m,o,n;h=v(H,r,-1,4,1);f=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(f*f+g*g);0.001>m&&(m=0.001);n=g/m;e=f/m;l=v(H,r,-1,4,1);for(i=0;4>i;++i)d[i]==c||0>=d[i]||(0==l[1]?l[1]=d[i]:0==l[2]?l[2]=d[i]:0==l[3]&&(l[3]=d[i]));o=v(AF,k,-1,4,1);d=v(AF,k,-1,4,1);for(i=1;3>=i;++i)3==i&&0==l[3]||(f=(a.I[l[i]]-a.I[b])*e+(a.L[l[i]]-a.L[b])*n,g=(a.L[l[i]]-a.L[b])*e-(a.I[l[i]]-a.I[b])*n,m=Math.sqrt(f*f+g*g),0.001>m&&(m=0.001),o[i]=g/m,d[i]=f/m);a=YG(o[1],d[1],o[2],d[2]);0<l[3]?(b= -YG(o[2],d[2],o[3],d[3]),d=YG(o[1],d[1],o[3],d[3]),0<a&&0<b?(h[1]=l[1],h[2]=l[2],h[3]=l[3]):0<d&&0>b?(h[1]=l[1],h[2]=l[3],h[3]=l[2]):0>a&&0<d?(h[1]=l[2],h[2]=l[1],h[3]=l[3]):0<b&&0>d?(h[1]=l[2],h[2]=l[3],h[3]=l[1]):0>d&&0<a?(h[1]=l[3],h[2]=l[1],h[3]=l[2]):0>b&&0>a&&(h[1]=l[3],h[2]=l[2],h[3]=l[1])):0<a?(h[1]=l[1],h[2]=l[2]):(h[1]=l[2],h[2]=l[1]);h[0]=c;return h} -function $(a,b){var c,d,e,f,g,i,h,l;EG(a);switch(a.y[a.C]){case 0:a.I[a.s]=a.I[a.C]+21.65*a.k.A;a.L[a.s]=a.L[a.C]+12.5*a.k.A;break;case 1:c=a.F[a.C][1];d=0;2==a.y[c]&&(a.F[c][1]==a.C?d=a.F[c][2]:d=a.F[c][1]);e=a.I[a.C]-a.I[c];f=a.L[a.C]-a.L[c];i=Math.sqrt(e*e+f*f);0.001>i&&(i=0.001);f/=i;e/=i;h=i+25*a.k.A*Math.cos(1.0471975511965976);l=25*a.k.A*Math.sin(1.0471975511965976);g=ZG(a,a.C,c);if(3==a.r[g]||204==a.k.b||1!=a.r[g]&&(203==a.k.b||204==a.k.b)||a.o)h=i+25*a.k.A,l=0;0<d&&0<(a.L[d]-a.L[c])*e-(a.I[d]- -a.I[c])*f&&(l=-l);0<b&&0>l?l=-l:0>b&&0<l&&(l=-l);a.I[a.s]=a.I[c]+h*e-l*f;a.L[a.s]=a.L[c]+l*e+h*f;break;case 2:c=v(AF,k,-1,2,1);$G(a,a.C,25*a.k.A,c);a.I[a.s]=c[0];a.L[a.s]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.y[a.C]&&!(c=a.F[a.C][g],e=a.I[a.C]-a.I[c],f=a.L[a.C]-a.L[c],i=Math.sqrt(e*e+f*f),0.001>i&&(i=0.001),a.I[a.s]=a.I[a.C]+25*a.k.A*e/i,a.L[a.s]=a.L[a.C]+25*a.k.A*f/i,0==GG(a,a.s)||g==a.y[a.C]);++g);break;default:--a.s;wr(a.k,"Are you trying to draw an hedgehog ?");a.k.N=9;return}a.y[a.s]= -1;++a.y[a.C];JG(a);a.r[a.t]=1;203==a.k.b&&(a.r[a.t]=2);204==a.k.b&&(a.r[a.t]=3);a.G[a.t]=a.C;a.H[a.t]=a.s;201==a.k.b&&DG(a,a.t);a.F[a.s][1]=a.C;a.F[a.C][a.y[a.C]]=a.s;a.J[a.t]=L(K(wE((a.I[a.C]+a.I[a.s])/2)));a.M[a.t]=L(K(wE((a.L[a.C]+a.L[a.s])/2)));a.K=a.I[a.s];a.N=a.L[a.s]} -function BG(a,b){var c;a.E=a.C;c=0;if(233==a.k.b||237==a.k.b||236==a.k.b||239==a.k.b||251==a.k.b||252==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.C=a.s-2,$(a,0),237==a.k.b&&(a.b[a.s]=10,a.b[a.s-1]=10,a.b[a.s-2]=10),236==a.k.b&&(a.b[a.s]=9,a.b[a.s-1]=9,a.b[a.s-2]=9),239==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=5,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),252==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=4,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),251==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s- -2]=5,a.b[a.s-3]=7,a.r[a.t]=2),c=4;else if(244==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.b[a.s]=8,a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=5;else if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&zG(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,zG(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(240==a.k.b)$(a,0),a.C= -a.s,$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=4;else if(260==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=4,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(261==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(241==a.k.b)$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=4;else if(243==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),c=3;else if(238==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]= -3,a.o=!1,c=2;else if(249==a.k.b)$(a,0),a.C=a.s,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=2;else if(250==a.k.b)$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=1;else if(245==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.C=a.s,a.r[a.t]=3,$(a,0),a.o=!1,c=3;else if(242==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]=3,a.b[a.s]=4,a.o=!1,c=2;else if(254==a.k.b)$(a,0),a.b[a.s]=9,c=1;else if(255==a.k.b)$(a,0),a.b[a.s]=10,c=1;else if(256==a.k.b)$(a,0),a.b[a.s]=11,c=1;else if(257==a.k.b)$(a,0),a.b[a.s]=12,c=1;else if(258==a.k.b)$(a,0),a.b[a.s]=4, -c=1;else if(259==a.k.b)$(a,0),a.b[a.s]=5,c=1;else if(246==a.k.b)$(a,0),a.C=a.s,$(a,0),c=2;else if(247==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=3;else if(248==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=4;else if(253==a.k.b){var d,e,f,g,i,h,l,m,o,n,q;if(a.k.Jb){c=0;m=a.k.Jb;for(l=1;l<=m.x;++l)d=m.p[l][0],1==m.p[l][1]&&(c=d);d=a.s;l=a.C;$(a,0);e=a.I[a.s];g=a.L[a.s];oG(a,a.s);e=a.I[l]-e;g=a.L[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.s;++h)EG(a),a.b[a.s]=m.b[h],a.z[a.s]=m.z[h], -a.w[a.s]=m.w[h],a.I[a.s]=m.I[h],a.L[a.s]=m.L[h];for(h=1;h<=m.t;++h)JG(a),a.G[a.t]=m.G[h]+d,a.H[a.t]=m.H[h]+d,a.r[a.t]=m.r[h];UD(a);a.C=c+d;$(a,0);m=a.I[a.s];n=a.L[a.s];oG(a,a.s);f=a.I[c+d]-m;i=a.L[c+d]-n;h=Math.sqrt(f*f+i*i);i/=h;f/=h;for(h=d+1;h<=a.s;++h)a.I[h]-=m,a.L[h]-=n,o=a.I[h]*f+a.L[h]*i,q=a.L[h]*f-a.I[h]*i,a.I[h]=o,a.L[h]=q,o=-a.I[h]*e+a.L[h]*g,q=-a.L[h]*e-a.I[h]*g,a.I[h]=o,a.L[h]=q,a.I[h]+=a.I[l],a.L[h]+=a.L[l];JG(a);a.G[a.t]=l;a.H[a.t]=c+d;UD(a);b&&(oG(a,l),CF(a))}c=4}aH(a,c);a.C=a.E;b&& -(a.C=0)} -function $G(a,b,c,d){var e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ -c*g/h,d[1]=a.L[b]+c*i/h)} -function AG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])bH(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,bH(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){wr(a.k,"ERROR - cannot add aromatic spiro ring !");a.k.N=9; -return}for(d=1;d<=a.y[a.C];++d)if(b=a.r[ZG(a,a.C,a.F[a.C][d])],2<d||1!=b){wr(a.k,"ERROR - spiro ring not possible here !");a.k.N=9;return}b=v(AF,k,-1,2,1);$G(a,a.C,h,b);e=a.I[a.C]-b[0];g=a.L[a.C]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)EG(a),o=f*d+1.5707963267948966,a.I[a.s]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.D){b=a.G[a.D];c=a.H[a.D];d=0;2==a.y[b]?a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]:2==a.y[c]&&(a.F[c][1]!= -b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(q=-q,m=0);n=a.I[b]+o*e-q*g;q=a.L[b]+q*e+o*g;for(d=1;d<=i;++d)EG(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= -a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)EG(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)JG(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& -(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[ZG(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], -1<a.r[ZG(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(H,r,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=L(K(wE((a.I[b]+a.I[e])/2))),a.M[c]=L(K(wE((a.L[b]+a.L[e])/ -2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;JG(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ -2)));a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(JG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(JG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< -h[f]&&(oG(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&aH(a,i);-1<l&&(a.C=l)} -function bH(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)EG(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function aH(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=GG(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} -function ZG(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function cH(a,b,c){var d,e,f,g;e=hh;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Pt(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Pt(c[d])&&!Dt(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Jt(c[d],e)&&(b[d]=g,c[d]=hh,++f);if(f==a.s)break}return g==a.s} -function CF(a){var b,c,d;b=v(AF,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{BF(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;DF(a)}} -function BF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function zG(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=dH(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&wr(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?wr(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?wr(a.k,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?wr(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:wr(a.k,"Charge change not possible on the halogen !");break;case 18:wr(a.k, -"Use X button to change charge on the X atom !")}} -function fG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(H,r,-1,a.s+1,1);;){for(e=1;e<=a.s;++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.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,r,-1,f+1,1);for(c=1;c<=a.s;++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.s;1<=c;--c)a.a[c]!=d&&oG(a,c);CF(a);wr(a.k,"Smaller part(s) removed !");return 1} -function GG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function KG(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];qG(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),qG(a));4==a.r[d]&&(a.r[d]=1)}} -function YG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function UD(a){var b;eH(a);b=a.r.length;a.J=v(H,r,-1,b,1);a.M=v(H,r,-1,b,1);DF(a);qG(a)} -function EG(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(H,r,-1,c,1),GE(a.b,b,a.b.length),a.b=b,b=v(H,r,-1,c,1),GE(a.z,b,a.z.length),a.z=b,b=v(H,r,-1,c,1),GE(a.w,b,a.w.length),a.w=b,b=v(H,r,-1,c,1),GE(a.d,b,a.d.length),a.d=b,b=v(nt,k,1,c,0),GE(a.c,b,a.c.length),a.c=b,b=v(nt,k,1,c,0),GE(a.n,b,a.n.length),a.n=b,b=v(AF,k,-1,c,1),GE(a.I,b,a.I.length),a.I=b,b=v(AF,k,-1,c,1),GE(a.L,b,a.L.length),a.L=b,b=ct([c,7]),GE(a.F,b,a.F.length),a.F=b,c=v(H,r,-1,c,1),GE(a.y,c,a.y.length),a.y=c);a.b[a.s]= -3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function ZF(a,b,c,d,e,f){var g;g=L(K(wE(a.I[b]-c/2)));f||(g-=d-c);a=L(K(wE(a.L[b]-~~(e/2))));return new Fz(g-1-2,a-2,d+1+4,e+4)} -function JG(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(H,r,-1,b,1),GE(a.G,c,a.G.length),a.G=c,c=v(H,r,-1,b,1),GE(a.H,c,a.H.length),a.H=c,c=v(H,r,-1,b,1),GE(a.r,c,a.r.length),a.r=c,c=v(H,r,-1,b,1),GE(a.A,c,a.A.length),a.A=c,c=v(H,r,-1,b,1),GE(a.J,c,a.J.length),a.J=c,c=v(H,r,-1,b,1),GE(a.M,c,a.M.length),a.M=c,b=v(nt,k,1,b,0),GE(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} -function uG(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(jF(),aa);i+="JME 2013-04-10 "+new UE+"\n \n";i+=tG(a.s,3)+tG(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=MG(0.055999999999999994*(a.I[e]-c),10,4)+MG(0.055999999999999994*(g-a.L[e]),10,4)+MG(0,10,4);h=YF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+tG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=tG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:fH(a,e)&&(g=2),c=tG(a.G[e],3)+tG(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=tG(a.H[e],3)+tG(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=tG(a.H[e],3)+tG(a.G[e],3)),i+=c+tG(g,3)+tG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+tG(e,4)+tG(a.z[e],4)+aa);return i+"M END\n"} -function NG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,X,ca,M,hc,Cc,Uf,vb,Kd,Ld,Md,kb,Dc;o=v(H,r,-1,a.s+10,1);n=v(H,r,-1,a.s+10,1);l=v(H,r,-1,a.s+1,1);m=v(H,r,-1,7,1);vb=v(H,r,-1,a.s+1,1);w=v(gH,k,-1,a.s+1,2);G=v(gH,k,-1,a.t+1,2);hc=0;if(0==a.s)return j;fG(a,!0);Uf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Uf=!1;break}if(a.k.r&&Uf){hH(a);KG(a);iH(a,G);jH(a,w,G);var Bb,od,Ye,Yb,se,pd,qd,eb,cI,Od,t,wa,Em,Fm,xs,ef,Ma,Gm,Hm,Gc,Im;Bb=v(H,r,-1,a.s+1,1);od=v(H,r,-1,a.s+1,1);eb=v(kH,k,-1,a.s+1,3);var ys=a.s,Jm, -lh,zs,fg,vj,ze,ff;vj=v(kH,k,-1,ys+2,3);ze=v(H,r,-1,100,1);ff=5;fg=0;ze[0]=3;vj[1]=jh;vj[2]=kh;zs=2;if(!(3>ys))for(;ff<ze[fg]*ze[fg];){lh=0;for(Jm=!0;Jm&&lh<=fg&&ff>=ze[lh]*ze[lh];)0==ff%ze[lh]?Jm=!1:++lh;if(Jm){vj[++zs]=Mt(ff);if(zs>=ys)break;fg<ze.length-1&&(++fg,ze[fg]=ff)}ff+=2}for(t=1;t<=a.s;++t){for(wa=Hm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(Hm*=a.f[wa]);Gm=a.b[t];18==Gm&&(Im=a.n[t],pd=Im.charCodeAt(0)-65+1,qd=0,1<Im.length&&(qd=Im.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Gm=28*pd+qd); -ef=0;-2>a.z[t]?ef=1:-2==a.z[t]?ef=2:-1==a.z[t]?ef=3:1==a.z[t]?ef=4:2==a.z[t]?ef=5:2<a.z[t]&&(ef=6);Gc=1;eb[t]=Mt(Hm);Gc*=126;eb[t]=Ht(eb[t],Mt(a.w[t]*Gc));Gc*=7;eb[t]=Ht(eb[t],Mt(ef*Gc));Gc*=7;eb[t]=Ht(eb[t],Mt(Gm*Gc));Gc*=783;eb[t]=Ht(eb[t],Mt(a.y[t]*Gc))}for(se=0;!cH(a,Bb,eb);){xs=!1;for(t=1;t<=a.s;++t)Bb[t]!=od[t]&&(od[t]=Bb[t],xs=!0);if(xs){for(t=1;t<=a.s;++t){eb[t]=ih;for(wa=1;wa<=a.y[t];++wa)eb[t]=Qt(eb[t],vj[Bb[a.F[t][wa]]])}se=0}else if(0<se){for(t=1;t<=a.s;++t)eb[t]=ih;t=1;a:for(;t<=a.s- -1;++t)for(wa=t+1;wa<=a.s;++wa)if(Bb[t]==Bb[wa]){eb[t]=jh;break a}}else{for(t=1;t<=a.s;++t){eb[t]=ih;for(wa=1;wa<=a.y[t];++wa)Ye=a.F[t][wa],eb[t]=Qt(eb[t],Mt(a.b[Ye]*a.f[ZG(a,t,Ye)]))}se=1}cH(a,Bb,eb);for(t=1;t<=a.s;++t)eb[t]=Mt(od[t]*a.s+Bb[t])}for(t=1;t<=a.s;++t)od[t]=Bb[t];for(Ma=1;Ma<=a.s;++Ma)for(t=1;t<=a.s;++t)if(od[t]==Ma){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Ma];a.z[t]=a.z[Ma];a.I[t]=a.I[Ma];a.L[t]=a.L[Ma];a.y[t]=a.y[Ma];a.b[Ma]=a.b[0];a.z[Ma]=a.z[0]; -a.I[Ma]=a.I[0];a.L[Ma]=a.L[0];a.y[Ma]=a.y[0];od[t]=od[Ma];od[Ma]=Ma;a.n[0]=a.n[t];a.n[t]=a.n[Ma];a.n[Ma]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Ma];a.c[Ma]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Ma];a.w[Ma]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Bb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Bb[a.G[t]],a.H[t]=Bb[a.H[t]],a.G[t]>a.H[t]&&(Od=a.G[t],a.G[t]=a.H[t],a.H[t]=Od,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){Fm=Em= -a.s;Yb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<Em?(Em=a.G[wa],Fm=a.H[wa],Yb=wa):a.G[wa]==Em&&a.H[wa]<Fm&&(Fm=a.H[wa],Yb=wa);Od=a.G[t];a.G[t]=a.G[Yb];a.G[Yb]=Od;Od=a.H[t];a.H[t]=a.H[Yb];a.H[Yb]=Od;Od=a.r[t];a.r[t]=a.r[Yb];a.r[Yb]=Od;Od=a.A[t];a.A[t]=a.A[Yb];a.A[Yb]=Od;cI=a.e[t];a.e[t]=a.e[Yb];a.e[Yb]=cI}UD(a);qG(a);iH(a,G);jH(a,w,G)}else{iH(a,G);a.f=v(H,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)a.f[q]=a.r[q]}c=1;a.a=v(H,r,-1,a.s+1,1);Dc=1;a.a[1]=1;for(ca=0;;){M=0;for(q=1;q<=a.y[c];++q)if(g=a.F[c][q],0<a.a[g]){if(!(a.a[g]> -a.a[c])&&g!=vb[c]){Cc=!0;for(J=1;J<=hc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Cc=!1;break}Cc&&(++hc,o[hc]=c,n[hc]=g)}}else m[++M]=g;if(0==M){if(Dc==a.s)break;c=l[ca--]}else if(1==M)vb[m[1]]=c,c=m[1],a.a[c]=++Dc;else{l[++ca]=c;e=0;for(q=1;q<=M;++q)if(h=ZG(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=ZG(a,m[q],c),2==a.f[h]||3==a.f[h]){e=m[q];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++Dc}}vb=v(H,r,-1,a.s+1,1);b=v(H,r,-1,a.s+1,1);O=v(gH,k,-1,a.s+1,2);Kd=v(gH,k,-1,a.s+1,2);f=Dc=ca=0; -for(q=1;q<=a.s;++q)if(1==a.a[q]){c=q;break}a:for(;;){0<f&&(vb[c]=f);b[++Dc]=c;for(a.a[c]=0;;){M=e=0;X=a.s+1;q=1;b:for(;q<=a.y[c];++q){g=a.F[c][q];for(A=1;A<=hc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.a[g]&&(++M,a.a[g]<X&&(e=g,X=a.a[g]))}if(0==e){if(0==ca)break a;Kd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Ld=v(H,r,-1,a.t+1,1);Md=v(H,r,-1,a.s+1,1);if(a.k.Ib){var eI=vb,gM=hc,As,fI,mh,Ae,Bs,Cs,La,wj,Ds;mh=v(H,r,-1,a.s+1,1);for(La=1;La<=a.s;++La)mh[b[La]]=La;Bs=v(gH, -k,-1,a.t+1,2);for(La=1;La<=a.s;++La)As=b[La],fI=eI[As],Ae=ZG(a,As,fI),0!=Ae&&(lH(a,Ae,mh,Ld,G),Bs[Ae]=!0);for(La=1;La<=a.t;++La)Bs[La]||lH(a,La,mh,Ld,G);La=1;a:for(;La<=a.s;++La)if(!(2>a.y[La]||4<a.y[La])){Cs=Ds=0;for(wj=1;wj<=a.y[La];++wj){Ae=ZG(a,La,a.F[La][wj]);if(5==a.f[Ae])continue a;1==a.r[Ae]&&0!=mH(a,Ae,La)&&++Ds;2==a.r[Ae]&&(Cs=a.F[La][wj])}if(0!=Ds)if(0<Cs){var ha=a,hI=La,gf=mh,Sc=Md,jc=void 0,xj=void 0,Hc=void 0,Be=void 0,Ic=void 0,Km=void 0,Lm=void 0,Mm=void 0,Pd=void 0,Tc=void 0,Uc=void 0, -Es=void 0,yj=void 0,Qd=void 0,zj=void 0,Ce=void 0,Aj=void 0,Fs=void 0,Bj=void 0,De=void 0,iI=void 0,hf=void 0,jI=void 0,Gs=void 0,Cj=void 0,jf=void 0,Uc=1,xj=hI,jc=v(H,r,-1,ha.s+1,1);for(jc[1]=hI;;){Es=!1;for(Tc=1;Tc<=ha.y[xj];++Tc)if(Hc=ha.F[xj][Tc],!(Hc==jc[1]||Hc==jc[Uc-1]))if(Be=ZG(ha,xj,Hc),2==ha.r[Be]&&5!=ha.f[Be]){xj=jc[++Uc]=Hc;Es=!0;break}if(!Es)break}if(!(0==Uc%2||2>ha.y[jc[Uc]]||3<ha.y[jc[Uc]])){jf=jc[1];Ic=jc[~~((Uc+1)/2)];Pd=jc[Uc];hf=De=Ce=Qd=0;Gs=Fs=!1;for(Tc=1;Tc<=ha.y[jf];++Tc)Hc= -ha.F[jf][Tc],Be=ZG(ha,jf,Hc),1!=ha.r[Be]||5==ha.f[Be]||(0==Qd?Qd=Hc:Ce=Hc);0<gf[Ce]&&gf[Qd]>gf[Ce]&&(Km=Qd,Qd=Ce,Ce=Km);yj=Qd;0==Qd&&(yj=Ce,Fs=!0);for(Tc=1;Tc<=ha.y[Pd];++Tc)Hc=ha.F[Pd][Tc],Be=ZG(ha,Pd,Hc),1!=ha.r[Be]||5==ha.f[Be]||(0==De?De=Hc:hf=Hc);0<gf[hf]&&gf[De]>gf[hf]&&(Km=De,De=hf,hf=Km);Bj=De;0==De&&(Bj=hf,Gs=!0);zj=mH(ha,ZG(ha,jf,Qd),jf);Aj=mH(ha,ZG(ha,jf,Ce),jf);iI=mH(ha,ZG(ha,Pd,De),Pd);jI=mH(ha,ZG(ha,Pd,hf),Pd);1<(0>zj+Aj?-(zj+Aj):zj+Aj)||0!=iI||0!=jI?wr(ha.k,"Bad stereoinfo on allene !"): -(Lm=ha.I[jc[Uc-1]]-ha.I[Pd],Mm=ha.L[jc[Uc-1]]-ha.L[Pd],Cj=Math.sqrt(Lm*Lm+Mm*Mm),0.001>Cj&&(Cj=0.001),0<(ha.L[Bj]-ha.L[jc[Uc-1]])*(Lm/Cj)-(ha.I[Bj]-ha.I[jc[Uc-1]])*(Mm/Cj)?Sc[Ic]=1:Sc[Ic]=-1,Fs&&(Sc[Ic]*=-1),Gs&&(Sc[Ic]*=-1),yj==Qd&&0>zj&&(Sc[Ic]*=-1),yj==Ce&&0>Aj&&(Sc[Ic]*=-1),gf[yj]>gf[Bj]&&(Sc[Ic]*=-1))}}else b:{var kc=a,lc=La,hM=eI,iM=mh,jM=o,kM=n,lM=gM,Nm=Md,Om=void 0,Vc=void 0,Hs=void 0,nh=void 0,ya=void 0,oh=void 0,sd=void 0,Dj=void 0,Rd=void 0,Nb=void 0,ea=void 0,Db=void 0,Ee=void 0,Pm=void 0, -Wc=void 0,ma=void 0,Qm=void 0,Db=v(H,r,-1,4,1),Pm=v(H,r,-1,4,1),ph=kc,Sd=lc,kI=iM,Is=hM,lI=jM,mI=kM,mM=lM,Eb=Db,Ej=void 0,Xc=void 0,Rm=void 0,Sm=void 0,Js=void 0,Fj=void 0,Fj=-1;0<Is[Sd]&&(Eb[++Fj]=Is[Sd]);for(Xc=1;Xc<=mM;++Xc)lI[Xc]==Sd&&(Eb[++Fj]=mI[Xc]),mI[Xc]==Sd&&(Eb[++Fj]=lI[Xc]);for(Xc=Fj+1;Xc<ph.y[Sd];++Xc){Js=ph.s+1;Rm=1;c:for(;Rm<=ph.y[Sd];++Rm){Ej=ph.F[Sd][Rm];for(Sm=0;Sm<Xc;++Sm)if(Ej==Eb[Sm])continue c;kI[Ej]<Js&&(Js=kI[Ej],Eb[Xc]=Ej)}}0==Is[Sd]&&0<ph.w[Sd]?(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]= -Eb[0],Eb[0]=-1):0<ph.w[Sd]&&(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=-1);for(ya=Dj=oh=nh=Qm=sd=Nb=0;4>ya;++ya)0>=Db[ya]||(Om=ZG(kc,lc,Db[ya]),Pm[ya]=mH(kc,Om,lc),0<Pm[ya]?(++Nb,Qm=Db[ya],oh=Db[ya]):0>Pm[ya]?(++sd,nh=Db[ya],oh=Db[ya]):Dj=Db[ya]);Rd=Nb+sd;ma=v(H,r,-1,4,1);Wc=0;if(3==kc.y[lc]){if(1==Nb&&1==sd||3==Rd&&0<Nb&&0<sd){wr(kc.k,"Error in C3H stereospecification !");break b}Ee=Db[0];1==Rd?Ee=oh:2==Rd&&(Ee=Dj);ea=XG(kc,lc,Ee,Db);ma[0]=oh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Nb?Wc=1:Wc=-1}else if(4==kc.y[lc])if(1== -Rd)ea=XG(kc,lc,oh,Db),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Nb?Wc=1:Wc=-1;else{Ee=Db[0];1<Dj&&(Ee=Dj);1==Nb?Ee=Qm:1==sd&&(Ee=nh);ea=XG(kc,lc,Ee,Db);Vc=v(H,r,-1,4,1);for(ya=0;4>ya;++ya)Om=ZG(kc,lc,ea[ya]),Vc[ya]=mH(kc,Om,lc);if(4==Rd){if(0==Nb||0==sd){wr(kc.k,"Error in C4 stereospecification !");break b}if(1==Nb||1==sd)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],Wc=Vc[0];else{for(ya=0;4>ya;++ya)-1==Vc[ya]&&(Vc[ya]=0);Rd=2}}else if(3==Rd)if(3==Nb||3==sd)ma[0]=ea[0],ma[1]=ea[3],ma[2]= -ea[2],ma[3]=ea[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Hs=1:sd=Hs=-1;for(ya=0;4>ya;++ya)Vc[ya]==Hs&&(Vc[ya]=0);Rd=2}if(2==Rd)if(1==Nb&&1==sd)ea[1]==nh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==nh&&(ea[2]=ea[3]),ma[0]=Qm,ma[1]=nh,ma[2]=ea[2],ma[3]=ea[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){wr(kc.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(ma[0]=ea[0],ma[1]=ea[2],ma[2]=ea[1],ma[3]=ea[3]):(ma[0]=ea[1],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[0]);1<Nb?Wc=1:Wc=-1}}var V=ma,Gj=Db,mb=void 0;Gj[0]==V[1]?(mb= -V[0],V[0]=V[1],V[1]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Gj[0]==V[2]?(mb=V[2],V[2]=V[0],V[0]=mb,mb=V[1],V[1]=V[3],V[3]=mb):Gj[0]==V[3]&&(mb=V[3],V[3]=V[0],V[0]=mb,mb=V[1],V[1]=V[2],V[2]=mb);Gj[1]==V[2]?(mb=V[1],V[1]=V[2],V[2]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Gj[1]==V[3]&&(mb=V[1],V[1]=V[3],V[3]=mb,mb=V[2],V[2]=V[3],V[3]=mb);ma[2]==Db[2]?Nm[lc]=1:ma[2]==Db[3]?Nm[lc]=-1:wr(kc.k,"Error in stereoprocessing ! - t30");Nm[lc]*=Wc}}}kb=new FE;i=v(H,r,-1,a.s+1,1);for(q=1;q<=a.s;++q)i[b[q]]=q;for(q=1;q<=a.s;++q){c=b[q]; -O[c]&&jn(kb.a,ua);0<vb[q]&&nH(a,c,vb[c],kb,Ld);var qh=w[c],Fb=void 0,Hj=void 0,rh=void 0,S=void 0,S=Oc,Fb=!1;0!=a.z[c]&&(Fb=!0);0!=Md[c]&&(Fb=!0);rh=-1;for(Hj=1;Hj<=a.x;++Hj)if(a.p[Hj][0]==c){rh=a.p[Hj][1];break}-1<rh&&(Fb=!0);a.k.Hb&&0<a.d[c]&&(Fb=!0,rh=1);switch(a.b[c]){case 2:S=yb;break;case 3:qh?S="c":S=Cb;break;case 4:qh?(S=Bf,0<a.w[c]&&(Fb=!0)):S=dc;break;case 5:qh?S="o":S=oc;break;case 7:qh?(S="p",0<a.w[c]&&(Fb=!0)):S=qc;break;case 8:qh?S=mg:S=Bc;break;case 13:qh?S=pg:S=Fc;Fb=!0;break;case 6:S= -Jc;Fb=!0;break;case 9:S=Qb;break;case 10:S=Jb;break;case 11:S=Ab;break;case 12:S=Wb;break;case 1:S=Ub;Fb=!0;break;case 19:S=rc;Fb=!0;break;case 20:S=sc;Fb=!0;break;case 21:S=tc;Fb=!0;break;case 22:S=uc;Fb=!0;break;case 18:Fb=!0,S=a.n[c],(D(S,xa)||D(S,Zc)||D(S,tb))&&(Fb=!1)}Fb&&(S=Pc+S,1==Md[c]?S+=sb:-1==Md[c]&&(S+="@@"),1==a.w[c]?S+=Ub:1<a.w[c]&&(S+=Ub+a.w[c]),0!=a.z[c]&&(0<a.z[c]?S+=za:S+=Ca,1<Rj(a.z[c])&&(S+=Rj(a.z[c]))),-1<rh&&(S+=jb+rh),S+=Rc);jn(kb.a,S);for(A=1;A<=hc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&nH(a,o[A],n[A],kb,Ld),9<A&&jn(kb.a,"%"),kn(kb,j+(new R(A)).a);Kd[c]&&jn(kb.a,va)}return Yn(kb.a)} -function oG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)LD(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], -c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} -function pG(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&oG(a,c);0==a.y[d]&&oG(a,d)} -function hH(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=ZG(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&oG(a,c)}}}function eH(a){var b;b=a.b.length;a.F=ct([b,7]);a.y=v(H,r,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} -function jH(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(H,r,-1,a.t+1,1);o=v(gH,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[ZG(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.t;++i)1==a.r[i]?a.f[i]=1:fH(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(gH,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function DF(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=L(K(wE((a.I[b]+a.I[c])/2))),a.M[d]=L(K(wE((a.L[b]+a.L[c])/2)))}function iH(a,b){var c;for(c=1;c<=a.t;++c)$F(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function YF(a,b){var c;c=(jF(),xD)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} -function fH(a,b){return 2==a.r[b]?!0:!1}function $F(a,b,c){var d,e,f,g;g=1;a.a=v(H,r,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} -function CG(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=ct([b+5,2]),GE(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function vD(a){var b;a.x=0;a.q=0;NG(a);for(b=1;b<=a.s;++b)a.C=b,CG(a);a.C=0} -function nG(a){var b,c;b=v(AF,k,-1,4,1);BF(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function wF(a,b){var c,d,e,f,g,i,h,l;c=v(AF,k,-1,4,1);BF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;BF(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} -function LG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} -function sG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Pc)&&yE(c,Rc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(jb);e=c.indexOf(Ub);g=Qj(c.indexOf(za),c.indexOf(Ca));if(-1<d){i=Ev(c,d+1);try{a.k.x=HC(i,10)}catch(h){if(h=Ki(h),y(h,74))a.k.x=0;else throw h;}a.C=b;CG(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.b[b]=D(d,Cb)?3:D(d,yb)?2:D(d,dc)?4:D(d,oc)?5:D(d,qc)?7:D(d,Bc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Ab)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Fc)?13:D(d,Jc)?6:D(d,rc)?19:D(d,sc)?20:D(d,tc)?21:D(d,uc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ba;d=0;0<e&&(d=1,e=xE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=xE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=xE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=xE(c,g++);for(;45==e;)--d,e=xE(c,g++)}a.z[b]=d}}} -function AD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new aD(b);try{for(;b.j=UC(b,b.a),b.j<b.i;)d=sE(HC(XC(b),10)).a,c=e=sE(HC(XC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ki(f),y(f,74))gn(f);else throw f;}}function nH(a,b,c,d,e){b=ZG(a,b,c);5!=a.f[b]&&fH(a,b)?jn(d.a,pb):3==a.r[b]?jn(d.a,la):9==a.r[b]?(e=rb,a=a.e[b],null!=a&&(e=a),jn(d.a,e)):1==e[b]?jn(d.a,Xa):-1==e[b]&&jn(d.a,Qc)} -function DG(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,wr(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:wr(a.k,"Stereomarking allowed only on single and double bonds!")} -function lH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=ZG(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=ZG(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=ZG(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=ZG(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,q=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))wr(a.k,"Not unique E/Z geometry !");else{i=ZG(a,b,e);f=ZG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=ZG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function dH(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=ZG(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(fH(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function mH(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} -function qG(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=dH(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= -4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= -0}0>c.w[d]&&(c.w[d]=0)}}}function EF(a){WG(this);this.k=a;this.x=this.t=this.s=0} -function eG(a,b){var c,d,e,f,g,i,h;EF.call(this,a);f=j;i=cG(b);if(null!=i){h=new $C(b,i,!0);for(e=1;4>=e;++e)f=dG(h,i);g=sE(HC(Un(f.substr(0,3)),10)).a;c=sE(HC(Un(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)EG(this),f=dG(h,i),this.I[e]=(new rE(oE(Un(f.substr(0,10))))).a,this.L[e]=-(new rE(oE(Un(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Un(f.substr(31,d-31)),sG(this,e,d),62<=f.length&&(f=Un(f.substr(60,3)),0<f.length&&(f=sE(HC(f,10)).a,0<f&&(this.C=e,a.x=f,CG(this),this.C=0)));for(e=1;e<=c;++e)JG(this), -f=dG(h,i),this.G[e]=sE(HC(Un(f.substr(0,3)),10)).a,this.H[e]=sE(HC(Un(f.substr(3,3)),10)).a,g=sE(HC(Un(f.substr(6,3)),10)).a,1==g?this.r[e]=1:2==g?this.r[e]=2:3==g?this.r[e]=3:this.r[e]=9,d=0,11<f.length&&(d=sE(HC(Un(f.substr(9,3)),10)).a),1==g&&1==d&&(this.r[e]=1,this.A[e]=1),1==g&&6==d&&(this.r[e]=1,this.A[e]=2);eH(this);LG(this);CF(this);for(UD(this);(h.j=UC(h,h.a),h.j<h.i)&&!(null==(f=XC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new ZC(f);XC(g);XC(g);i=sE(HC(XC(g),10)).a; -for(e=1;e<=i;++e)c=sE(HC(XC(g),10)).a,this.z[c]=sE(HC(XC(g),10)).a}if(0==f.indexOf("M APO")){g=new ZC(f);XC(g);XC(g);i=sE(HC(XC(g),10)).a;for(e=1;e<=i;++e)c=sE(HC(XC(g),10)).a,f=sE(HC(XC(g),10)).a,this.C=c,$(this,0),sG(this,this.s,rc+f),this.C=0}}hH(this);UD(this)}} -function TD(a,b){var c,d,e,f,g;EF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));yE(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new ZC(b);d=sE(HC(XC(f),10)).a;e=sE(HC(XC(f),10)).a;for(c=1;c<=d;++c)g=XC(f),EG(this),sG(this,this.s,g),this.I[c]=(new rE(oE(XC(f)))).a,this.L[c]=-(new rE(oE(XC(f)))).a;for(c=1;c<=e;++c)if(JG(this),this.G[c]=sE(HC(XC(f),10)).a,this.H[c]=sE(HC(XC(f),10)).a,this.r[c]=sE(HC(XC(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= -1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else 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f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,k,-1,9,1);l=v(H,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(lG(b,!1),mG(b,zG(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function FG(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,pE);WB(d,0,0,b,c);a.nb?(X(d,(iB(),nB)),c=13*(a.Y+a.S),kG(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,wB(pE)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,QF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)jG(a,d,b,1),jG(a,d,b,2);a.c=c;wG(a.Ob,a.Lb,0,0)}} -function pG(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);oG(a,b,c+m-i,f,d-4-i-1,e,h)} -function GG(a,b){var c,d,e,f,g,i,h;uE(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=HG(b);h=new ED(b,g,!0);d=j;for(c=1;5>=c;++c)d=IG(h,g);c=YE(lD(jo(d.substr(0,3)),10)).b;f=YE(lD(jo(d.substr(3,3)),10)).b;IG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=IG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new JG(a,e)}dG(a,1,c,1);dG(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new JG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",PD(a),!1;null!=a.i&&a.Z&&jE(a.Z,a.i,!0);null!=a.j&& -a.Z&&jE(a.Z,a.j,!1);g=KG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new LG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];dG(a,1,g,0)}PD(a);return!0} -function MG(a,b){var c,d,e,f,g,i,h,l;uE(a);c=f=0;l=new ED(b,"|>",!0);e=-1<b.indexOf(rb);i=1;g=xD(l);a.tb=0;for(d=1;d<=g;++d)if(h=BD(l),jo(h),!D(h,kh))if(D(h,rb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new yE(a,h);if(0==a.Z.t)return AE(a,"ERROR - problems in reading/processing molecule !"),YC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return AE(a,"ERROR - strange reaction - fixing !"),YC(),!1;if(3<i)return AE(a,"ERROR - strange reaction !"),YC(),!1;1<a.tb&&!e&&dE(a,Ff);e&&!a.Bb&&dE(a,fg);!e&&a.Bb&& -dE(a,Jf);e?(dG(a,1,f,1),dG(a,f+1,c-1,2),dG(a,c,a.tb,3)):dG(a,1,a.tb,0);PD(a);return!0}function Sr(a,b){a.jb=!0;a.J=b} -function Wr(a,b){var c,d;if(0==b)return!1;bG(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:qE(a);d=a.$;d.b=d.c;d.c.d=null;NG(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;OG(a,LF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new aw("Cannot redo. Index is out of range."); -if(!d.b.d)throw new aw(ac);d.b=d.b.d;OG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Tu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Sr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=eF(d),kE(a,d,!1),null!=a.rb&&GD(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Tu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Sr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=eF(d),kE(a,d,!1),null!=a.rb&&GD(a.rb,null));break;case 101:a.Gb&&FF(a.Gb);a.Gb=new PG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new QG(a):a.zb.ac.d.hb?RG(a.zb.ac.d): -nE(a.zb);break;case 113:a.b&&FF(a.b);a.b=new PG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,eE(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=SG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(eG,r,-1,4,1);fG(a.Z,d);a.lb=!0;a.Z=new VF(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;zE(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,TG(a.Z,a.Z.D),a.Z.D=0,cG(a)):0<a.Z.E&&(a.lb=!0,UG(a.Z,a.Z.E), -a.Z.E=0,cG(a));VG(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new pC;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new hC(c),nC(i,g),g.d=c,CA(g.e,a);Bz(a,i);a.E=i}oC(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(FF(a.o),a.o=null);0==a.Z.D&&(a.o=new PG(2,a));a.d=18; -break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,cG(a)),18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),WG(a.Z,a.Z.D,d),cG(a)),VG(a.Z))}PD(a);return!0} -function pr(a){var b,c,d;d=BE(a);c=j;if(a.Bb){var e,f,g;g=zt([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)SG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(XG(g[1][0],3)+XG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+YG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+YG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new ZG(a,a.fb,a.tb)),c=YG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function $G(a,b,c,d){var e;e=c;var f=d,g,i;(g=aH(b),i=0!=(b.f&2),g||i)?(a.Bb?oC((!a.w&&(a.w=aE(a,!0)),a.w),a,e,f):oC((!a.v&&(a.v=aE(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=bH(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=bE+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",PD(a), -!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Wr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)TG(a.Z,a.Z.D),a.Z.D=0,cG(a);else{if(106==a.c)return!0;if(108==a.c)cH(a.Z,a.Z.D,0),cG(a);else if(157==a.c)cH(a.Z,a.Z.D,1),cG(a);else if(158==a.c)cH(a.Z,a.Z.D,-1),cG(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):cG(a); -else if(206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(230==a.c)a.O=3,cG(a);else if(233<=a.c&&262>a.c)eH(a.Z,!1),cG(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;WG(a.Z,a.Z.D,wo(a.zb.f.ac.b.pb,ch));cG(a)}else if(105==a.c)fH(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),1>d.length&&(d=Rc),WG(a.Z,a.Z.D,d)),cG(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(0<a.Z.E)if(104==a.c)UG(a.Z, -a.Z.E),a.Z.E=0,cG(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Sr(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;TG(d,c);d.b[c]=0}a.Z.E=0;cG(a)}else if(201==a.c)gH(a.Z,a.Z.E),cG(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),cG(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,cG(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,cG(a); -else if(206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(107==a.c){if(!a.zb.c)return!0;d=wo(a.zb.f.ac.b.pb,ch);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;cG(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new iG(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(hH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<= -a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,dH(a.Z)):300<a.c?(hH(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),1>d.length&&(d=Rc),WG(a.Z,1,d))):230==a.c?iE(a,null):233<=a.c&&262>a.c?(hH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,eH(a.Z,!0)):YC();cG(a)}else e=!1;e&&(VG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,PD(a))}return e} -function iH(a,b,c,d){var e,f;if(a.z||!a.hb||aH(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=jH(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ -n*h;h=n*i-o*h;if(0>l)if(1<b.v)TG(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- -o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),UG(b,e),0<jH(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){Sr(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;$(b,L(K(Math.round(h))));b.j[b.v]=b.t;0<jH(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Sr(b.n,e+j)}else i=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(i/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(bH(b)||aH(b))aG(a.Z,e),a.O= -5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=v(eG,r,-1,4,1);fG(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.c-b.n.Y&&0<h&&h<b.n.C.b-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;bG(a);a.lb=!0;PD(a);a.Mb=c;a.Nb=d;return!0} -function kH(a,b,c,d){var e,f,g;if(!a.z&&!aH(b)){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.tb;++b){e=a.fb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((OF(),TF)?350:170)+1,n=1;n<=e.u;++n)l=i-e.K[n],m=h-e.N[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;0<a.fb[b].D&&null!=a.qb&&GD(a.qb,F(aF,r,122,[new R(a.e),new R(a.Z.D)]));break a}else if(0<a.fb[b].D||0< -a.fb[b].E)a.fb[b].D=0,a.fb[b].E=0,g=!0}if(g){for(b=a.e+1;b<=a.tb;++b)a.fb[b].D=0,a.fb[b].E=0;a.D=!1;bG(a);a.lb=!0;PD(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} -function lH(a){if(a.z)return!0;a.jb=!1;a.P=mh;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=jH(b,b.t),6>b.z[c]&&(mH(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),TG(b,b.t));b.C=!1;cG(a)}else a:{var b=a.Z,e,f;c=jH(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):Sr(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],Sr(b.n,"Not possible connection !")):(b.I[b.u]= -c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=L(K(bF((b.J[b.F]+b.J[c])/2))),b.N[b.u]=L(K(bF((b.M[b.F]+b.M[c])/2))))}}hG(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,LF(b),b.b.d=c),cG(a),a.r=!1)}else 5==a.O&&(hG(a.Z),cG(a));0<a.O&&(a.D=!1,bG(a),a.lb=!0,VG(a.Z),nH(a.Z),PD(a),a.O=0,a.f=!1);if(TF&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,bG(a),a.lb=!0,PD(a);return!0}function bG(a){a.kb=!1;a.mb=!1;a.lb=!1} -function dE(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Jf)?a.Bb=!1:-1<b.indexOf(fg)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); --1<b.indexOf("nocanonize")?a.s=!1:-1<b.indexOf("canonize")&&(a.s=!0);-1<b.indexOf("nomultipart")?a.ib=!1:-1<b.indexOf(Ff)&&(a.ib=!0);-1<b.indexOf("nonumber")?(a.sb=!1,a.q=!1):-1<b.indexOf(Nf)&&(a.sb=!0,a.q=!1);-1<b.indexOf("newlook")?(a.nb=!0,a.S=1):-1<b.indexOf("oldlook")&&(a.nb=!1,a.S=0);-1<b.indexOf("autonumber")&&(a.q=!0,a.sb=!0);-1<b.indexOf("star")&&(a.Ib=!0,a.sb=!0);-1<b.indexOf("polarnitro")&&(a.wb=!0);-1<b.indexOf("depict")&&(a.z=!0,a.Y=0,a.cb=null,dG(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= -!1;for(c=1;c<=a.tb;++c)oH(a.fb[c]),gG(a.fb[c]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf(od)&&(a.A=!0);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.pb=!0);-1<b.indexOf("jmeh")&&(a.M=!0);-1<b.indexOf("showan")&&(a.Eb=!0);a.Bb&&(a.q=!0,a.ib=!0);a.z||(a.A=!1);a.Ab&&++bE;PD(a)} -function PD(a){var b,c,d;b=xA(a);!a.C||b.c!=a.C.c||b.b!=a.C.b||!a.cb||!a.I?(a.C=b,d=b.c-a.Y,c=b.b-3*a.Y-a.S,1>d&&(d=1),1>c&&(c=1),a.cb=tA(a,d,c),yG(a),a.z||(a.Lb=tA(a,b.c,2*a.Y+a.S),FG(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=tA(a,a.Y,c),xG(a),a.I=tA(a,d,a.Y),tG(a))):(yG(a),a.z||(tG(a),a.D&&(FG(a),xG(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} -function sE(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=SG(a.fb[d]),c!=b))continue;c=a.fb[d];for(var f=void 0,g=void 0,i=void 0,h=void 0,l=g=f=void 0,m=void 0,i=void 0,m=j+c.t+ba+c.u,h=1;h<=c.t;++h){i=CG(c,h);c.n.M&&0<c.x[h]&&(i+=Xb,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=ya:i+=Ca,1<Zj(c.A[h])&&(i+=Zj(c.A[h])));g=-1;for(f=1;f<=c.y;++f)if(c.q[f][0]==h){g=c.q[f][1];break}c.n.Ib&&0<c.e[h]&&(g=1);-1<g&&(i+=mb+g);m+=ba+i+ba+pH(0.055999999999999994*c.J[h],0,2)+ba+pH(0.055999999999999994*-c.M[h], -0,2)}for(h=1;h<=c.u;++h)f=c.H[h],g=c.I[h],l=c.s[h],1==c.B[h]?l=-1:2==c.B[h]?l=-2:3==c.B[h]?(l=-1,i=f,f=g,g=i):4==c.B[h]?(l=-2,i=f,f=g,g=i):10==c.B[h]&&(l=-5),9==c.s[h]&&(l=c.B[h]),m+=ba+f+ba+g+ba+l;c=m;0<c.length&&(0<e.length&&(e+=kh),e+=c)}return e}function UF(a,b){var c,d,e;e=j;for(c=1;c<=a.tb;++c){if(0<b&&(d=SG(a.fb[c]),d!=b))continue;d=qH(a.fb[c]);0<d.length&&(0<e.length&&(e+=Xa),e+=d)}return e} -function cG(a){var b;switch(a.O){case 5:case 7:case 9:break;default:null!=a.rb&&GD(a.rb,null)}var c,d,e;e=new rH;e.b=a.e;e.i=a.tb;c=!1;for(b=1;99>b;++b)if(d=a.fb[b])0<d.t&&(c=!0),e.e[b]=new VF(d),zE(e.e[b]);else break;e.j=a.Bb;e.f=a.ib;e.c=a.B;e.d=a.O;if(b=c?e:null)a=a.$,b=new NF(b),c=a.b.d,a.b.d=b,b.c=a.b,c&&(b.d=c,c.c=b),a.b=b}function kE(a,b,c){try{GG(a,b)?c&&cG(a):PD(a)}catch(d){if(d=Si(d),y(d,119))PD(a);else throw d;}} -function iE(a,b){try{MG(a,b)?cG(a):PD(a)}catch(c){if(c=Si(c),y(c,119))PD(a);else throw c;}}function wE(a){bG(a);a.lb=!0;PD(a)}function uE(a){a.c=202;a.ob=!1;a.tb=0;a.e=0;a.Z=new iG(a);a.Z.r=0;a.bb=null;a.B=1;a.lb=!0;PD(a);null!=a.rb&&GD(a.rb,null)}function OG(a,b){var c,d;a.e=b.b;a.tb=b.i;for(c=1;99>c;++c)(d=b.e[c])?(a.fb[c]=new VF(d),zE(a.fb[c])):a.fb[c]=null;a.Z=a.fb[a.e];a.Bb=b.j;a.ib=b.f;a.B=b.c;switch(b.d){case 5:case 7:case 9:break;default:null!=a.rb&&GD(a.rb,null)}} -function vE(a,b){a.jb=!0;a.J=j;return 1>b||b>a.tb?(a.jb=!0,a.J="ERROR - invalid mol index: "+b,PD(a),null):a.fb[b]}function xE(a,b){var c;c=-1;D(b,"Select substituent")?(c=202,b=j):D(b,Ha)?c=235:D(b,Ia)?c=240:D(b,Ga)?c=260:D(b,Oa)?c=261:D(b,Sa)?c=241:D(b,La)?c=233:D(b,Ka)?c=236:D(b,Ja)?c=237:D(b,Ra)?c=234:D(b,Qa)?c=243:D(b,Ta)?c=252:D(b,Pa)?c=244:D(b,Ua)?c=239:D(b,"-PO3H2")?c=251:D(b,Fa)?c=242:D(b,Da)?c=245:D(b,Ea)&&(c=238);0<c?Wr(a,c):b="Not known group!";a.jb=!0;a.J=b;PD(a)} -function AE(a,b){a.jb=!0;a.J=b;PD(a)}function BE(a){var b;b=tE(a);bG(a);PD(a);return b}function qG(a,b,c,d,e){var f,g,i,h;f=a.W;h=AC(f,e);if(h>=a.Y-1)for(g=f.d.c;h>=a.Y-1&&1<g;)--g,i=new JB(f.d.b,f.d.d,g),f=new zC(i),h=AC(f,e),b.f=i,b.j=sH(i);else uG(b,a.T);f=LB(f.b,f.d).b-LB(f.b,f.d).c;vG(b,e,c+~~((a.Y-h)/2),d+~~((a.Y-f)/2)+f)} -function rG(a,b,c,d,e,f){var g,i;g=AG(a.V);i=AC(a.V,f);uG(b,a.U);(b.e=e)&&(b.i=ig+(~~e.b>>16&255)+za+(~~e.b>>8&255)+za+(e.b&255)+va);vG(b,f,c+~~((a.Y-i)/2),d+~~((a.Y-g)/2)+g)}function AG(a){return LB(a.b,a.d).b-LB(a.b,a.d).c}function Vr(a,b){a.q?0==b&&(a.y=-1,a.jb=!0,a.J=Ed,PD(a)):(a.R?a.y=b:-1<a.y&&10>a.y?a.y=10*a.y+b:a.y=b,a.R=!1,0==a.y?(a.y=-1,a.jb=!0,a.J=Ed):Sr(a,a.y+ba),PD(a))} -function YD(){OF();rA.call(this);this.Ob=(Fq(),Fq(),Zz).b;this.x=new JB(null,0,8);this.t=(iB(),jB);this.fb=v(tH,r,135,99,0);this._=new pA;this.Db=new uH;this.K=D((YC(),ZC[Ue]),dc);this.u=new vH;this.G=F(Kt,r,1,[Ha,Ia,Sa,Ga,Oa,La,Ka,Ja,Ra,Ta,Pa,Qa,Fa,Ea,Da]);this.Z=new iG(this);SF[0]=mB;SF[1]=new kB(255,153,153);SF[2]=new kB(255,204,102);SF[3]=new kB(255,255,153);SF[4]=new kB(102,255,255);SF[5]=new kB(51,204,255);SF[6]=new kB(255,153,255)}s(543,399,{85:1,90:1,91:1,95:1,104:1,109:1,111:1,113:1},YD); 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ -c*g/h,d[1]=a.M[b]+c*i/h)} -function dH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])FH(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,FH(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Sr(a.n,"ERROR - cannot add aromatic spiro ring 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)hH(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)hH(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)mH(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[CH(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[CH(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(bF((a.J[b]+a.J[e])/2))),a.N[c]=L(K(bF((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;mH(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(mH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(mH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(TG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&EH(a,i);-1<l&&(a.D=l)} -function FH(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)hH(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function EH(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=jH(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function CH(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function GH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(lu(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)lu(c[d])&&!$t(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)fu(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.t)break}return g==a.t} -function gG(a){var b,c,d;b=v(eG,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{fG(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;hG(a)}} -function fG(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function cH(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=HH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Sr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Sr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Sr(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Sr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Sr(a.n,"Charge change not possible on the halogen !");break;case 18:Sr(a.n, -"Use X button to change charge on the X atom !")}} -function KG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&TG(a,c);gG(a);Sr(a.n,"Smaller part(s) removed !");return 1} -function jH(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function nH(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];VG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),VG(a));4==a.s[d]&&(a.s[d]=1)}} -function BH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function zE(a){var b;IH(a);b=a.s.length;a.K=v(H,k,-1,b,1);a.N=v(H,k,-1,b,1);hG(a);VG(a)} -function hH(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,k,-1,c,1),kF(a.c,b,a.c.length),a.c=b,b=v(H,k,-1,c,1),kF(a.A,b,a.A.length),a.A=b,b=v(H,k,-1,c,1),kF(a.x,b,a.x.length),a.x=b,b=v(H,k,-1,c,1),kF(a.e,b,a.e.length),a.e=b,b=v(Kt,r,1,c,0),kF(a.d,b,a.d.length),a.d=b,b=v(Kt,r,1,c,0),kF(a.o,b,a.o.length),a.o=b,b=v(eG,r,-1,c,1),kF(a.J,b,a.J.length),a.J=b,b=v(eG,r,-1,c,1),kF(a.M,b,a.M.length),a.M=b,b=zt([c,7]),kF(a.G,b,a.G.length),a.G=b,c=v(H,k,-1,c,1),kF(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function DG(a,b,c,d,e,f){var g;g=L(K(bF(a.J[b]-c/2)));f||(g-=d-c);a=L(K(bF(a.M[b]-~~(e/2))));return new jA(g-1-2,a-2,d+1+4,e+4)} -function mH(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,k,-1,b,1),kF(a.H,c,a.H.length),a.H=c,c=v(H,k,-1,b,1),kF(a.I,c,a.I.length),a.I=c,c=v(H,k,-1,b,1),kF(a.s,c,a.s.length),a.s=c,c=v(H,k,-1,b,1),kF(a.B,c,a.B.length),a.B=c,c=v(H,k,-1,b,1),kF(a.K,c,a.K.length),a.K=c,c=v(H,k,-1,b,1),kF(a.N,c,a.N.length),a.N=c,b=v(Kt,r,1,b,0),kF(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function YG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(OF(),aa);i+="JME 2013-04-10 "+new yF+"\n \n";i+=XG(a.t,3)+XG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=pH(0.055999999999999994*(a.J[e]-c),10,4)+pH(0.055999999999999994*(g-a.M[e]),10,4)+pH(0,10,4);h=CG(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+XG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=XG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:JH(a,e)&&(g=2),c=XG(a.H[e],3)+XG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=XG(a.I[e],3)+XG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=XG(a.I[e],3)+XG(a.H[e],3)),i+=c+XG(g,3)+XG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+XG(e,4)+XG(a.A[e],4)+aa);return i+"M END\n"} -function qH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,Y,da,M,oc,Gc,jg,tb,Rd,Sd,Td,Va,Hc;o=v(H,k,-1,a.t+10,1);n=v(H,k,-1,a.t+10,1);l=v(H,k,-1,a.t+1,1);m=v(H,k,-1,7,1);tb=v(H,k,-1,a.t+1,1);w=v(KH,r,-1,a.t+1,2);G=v(KH,r,-1,a.u+1,2);oc=0;if(0==a.t)return j;KG(a,!0);jg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){jg=!1;break}if(a.n.s&&jg){LH(a);nH(a);MH(a,G);NH(a,w,G);var Cb,vd,kf,cc,Ce,wd,xd,db,OI,Wd,t,xa,Xm,Ym,Xs,rf,Na,Zm,$m,Kc,an;Cb=v(H,k,-1,a.t+1,1);vd=v(H,k,-1,a.t+1,1);db=v(OH,r,-1,a.t+1,3);var Ys=a.t,bn, -Bh,Zs,vg,Kj,Ie,sf;Kj=v(OH,r,-1,Ys+2,3);Ie=v(H,k,-1,100,1);sf=5;vg=0;Ie[0]=3;Kj[1]=oh;Kj[2]=ph;Zs=2;if(!(3>Ys))for(;sf<Ie[vg]*Ie[vg];){Bh=0;for(bn=!0;bn&&Bh<=vg&&sf>=Ie[Bh]*Ie[Bh];)0==sf%Ie[Bh]?bn=!1:++Bh;if(bn){Kj[++Zs]=iu(sf);if(Zs>=Ys)break;vg<Ie.length-1&&(++vg,Ie[vg]=sf)}sf+=2}for(t=1;t<=a.t;++t){for(xa=$m=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&($m*=a.i[xa]);Zm=a.c[t];18==Zm&&(an=a.o[t],wd=an.charCodeAt(0)-65+1,xd=0,1<an.length&&(xd=an.charCodeAt(1)-97),0>wd&&(wd=0),0>xd&&(xd=0),Zm=28*wd+xd); -rf=0;-2>a.A[t]?rf=1:-2==a.A[t]?rf=2:-1==a.A[t]?rf=3:1==a.A[t]?rf=4:2==a.A[t]?rf=5:2<a.A[t]&&(rf=6);Kc=1;db[t]=iu($m);Kc*=126;db[t]=du(db[t],iu(a.x[t]*Kc));Kc*=7;db[t]=du(db[t],iu(rf*Kc));Kc*=7;db[t]=du(db[t],iu(Zm*Kc));Kc*=783;db[t]=du(db[t],iu(a.z[t]*Kc))}for(Ce=0;!GH(a,Cb,db);){Xs=!1;for(t=1;t<=a.t;++t)Cb[t]!=vd[t]&&(vd[t]=Cb[t],Xs=!0);if(Xs){for(t=1;t<=a.t;++t){db[t]=nh;for(xa=1;xa<=a.z[t];++xa)db[t]=mu(db[t],Kj[Cb[a.G[t][xa]]])}Ce=0}else if(0<Ce){for(t=1;t<=a.t;++t)db[t]=nh;t=1;a:for(;t<=a.t- -1;++t)for(xa=t+1;xa<=a.t;++xa)if(Cb[t]==Cb[xa]){db[t]=oh;break a}}else{for(t=1;t<=a.t;++t){db[t]=nh;for(xa=1;xa<=a.z[t];++xa)kf=a.G[t][xa],db[t]=mu(db[t],iu(a.c[kf]*a.i[CH(a,t,kf)]))}Ce=1}GH(a,Cb,db);for(t=1;t<=a.t;++t)db[t]=iu(vd[t]*a.t+Cb[t])}for(t=1;t<=a.t;++t)vd[t]=Cb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(vd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];vd[t]=vd[Na];vd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Cb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Cb[a.H[t]],a.I[t]=Cb[a.I[t]],a.H[t]>a.I[t]&&(Wd=a.H[t],a.H[t]=a.I[t],a.I[t]=Wd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Ym=Xm= -a.t;cc=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Xm?(Xm=a.H[xa],Ym=a.I[xa],cc=xa):a.H[xa]==Xm&&a.I[xa]<Ym&&(Ym=a.I[xa],cc=xa);Wd=a.H[t];a.H[t]=a.H[cc];a.H[cc]=Wd;Wd=a.I[t];a.I[t]=a.I[cc];a.I[cc]=Wd;Wd=a.s[t];a.s[t]=a.s[cc];a.s[cc]=Wd;Wd=a.B[t];a.B[t]=a.B[cc];a.B[cc]=Wd;OI=a.f[t];a.f[t]=a.f[cc];a.f[cc]=OI}zE(a);VG(a);MH(a,G);NH(a,w,G)}else{MH(a,G);a.i=v(H,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,k,-1,a.t+1,1);Hc=1;a.b[1]=1;for(da=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=tb[c]){Gc=!0;for(J=1;J<=oc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Gc=!1;break}Gc&&(++oc,o[oc]=c,n[oc]=g)}}else m[++M]=g;if(0==M){if(Hc==a.t)break;c=l[da--]}else if(1==M)tb[m[1]]=c,c=m[1],a.b[c]=++Hc;else{l[++da]=c;e=0;for(q=1;q<=M;++q)if(h=CH(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=CH(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);tb[e]=c;c=e;a.b[e]=++Hc}}tb=v(H,k,-1,a.t+1,1);b=v(H,k,-1,a.t+1,1);O=v(KH,r,-1,a.t+1,2);Rd=v(KH,r,-1,a.t+1,2);f=Hc=da=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(tb[c]=f);b[++Hc]=c;for(a.b[c]=0;;){M=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=oc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Rd[c]=!0;c=l[da--]}else break}f=c;c=e;1<M&&(l[++da]=f,O[e]=!0)}Sd=v(H,k,-1,a.u+1,1);Td=v(H,k,-1,a.t+1,1);if(a.n.Jb){var QI=tb,YM=oc,$s,RI,Ch,Je,at,bt,Ma,Lj,ct;Ch=v(H,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)Ch[b[Ma]]=Ma;at=v(KH, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)$s=b[Ma],RI=QI[$s],Je=CH(a,$s,RI),0!=Je&&(PH(a,Je,Ch,Sd,G),at[Je]=!0);for(Ma=1;Ma<=a.u;++Ma)at[Ma]||PH(a,Ma,Ch,Sd,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){bt=ct=0;for(Lj=1;Lj<=a.z[Ma];++Lj){Je=CH(a,Ma,a.G[Ma][Lj]);if(5==a.i[Je])continue a;1==a.s[Je]&&0!=QH(a,Je,Ma)&&++ct;2==a.s[Je]&&(bt=a.G[Ma][Lj])}if(0!=ct)if(0<bt){var ia=a,TI=Ma,tf=Ch,Xc=Td,qc=void 0,Mj=void 0,Lc=void 0,Ke=void 0,Mc=void 0,cn=void 0,dn=void 0,en=void 0,Xd=void 0,Yc=void 0,Zc=void 0, -dt=void 0,Nj=void 0,Yd=void 0,Oj=void 0,Le=void 0,Pj=void 0,et=void 0,Qj=void 0,Me=void 0,UI=void 0,uf=void 0,VI=void 0,ft=void 0,Rj=void 0,vf=void 0,Zc=1,Mj=TI,qc=v(H,k,-1,ia.t+1,1);for(qc[1]=TI;;){dt=!1;for(Yc=1;Yc<=ia.z[Mj];++Yc)if(Lc=ia.G[Mj][Yc],!(Lc==qc[1]||Lc==qc[Zc-1]))if(Ke=CH(ia,Mj,Lc),2==ia.s[Ke]&&5!=ia.i[Ke]){Mj=qc[++Zc]=Lc;dt=!0;break}if(!dt)break}if(!(0==Zc%2||2>ia.z[qc[Zc]]||3<ia.z[qc[Zc]])){vf=qc[1];Mc=qc[~~((Zc+1)/2)];Xd=qc[Zc];uf=Me=Le=Yd=0;ft=et=!1;for(Yc=1;Yc<=ia.z[vf];++Yc)Lc= -ia.G[vf][Yc],Ke=CH(ia,vf,Lc),1!=ia.s[Ke]||5==ia.i[Ke]||(0==Yd?Yd=Lc:Le=Lc);0<tf[Le]&&tf[Yd]>tf[Le]&&(cn=Yd,Yd=Le,Le=cn);Nj=Yd;0==Yd&&(Nj=Le,et=!0);for(Yc=1;Yc<=ia.z[Xd];++Yc)Lc=ia.G[Xd][Yc],Ke=CH(ia,Xd,Lc),1!=ia.s[Ke]||5==ia.i[Ke]||(0==Me?Me=Lc:uf=Lc);0<tf[uf]&&tf[Me]>tf[uf]&&(cn=Me,Me=uf,uf=cn);Qj=Me;0==Me&&(Qj=uf,ft=!0);Oj=QH(ia,CH(ia,vf,Yd),vf);Pj=QH(ia,CH(ia,vf,Le),vf);UI=QH(ia,CH(ia,Xd,Me),Xd);VI=QH(ia,CH(ia,Xd,uf),Xd);1<(0>Oj+Pj?-(Oj+Pj):Oj+Pj)||0!=UI||0!=VI?Sr(ia.n,"Bad stereoinfo on allene !"): -(dn=ia.J[qc[Zc-1]]-ia.J[Xd],en=ia.M[qc[Zc-1]]-ia.M[Xd],Rj=Math.sqrt(dn*dn+en*en),0.001>Rj&&(Rj=0.001),0<(ia.M[Qj]-ia.M[qc[Zc-1]])*(dn/Rj)-(ia.J[Qj]-ia.J[qc[Zc-1]])*(en/Rj)?Xc[Mc]=1:Xc[Mc]=-1,et&&(Xc[Mc]*=-1),ft&&(Xc[Mc]*=-1),Nj==Yd&&0>Oj&&(Xc[Mc]*=-1),Nj==Le&&0>Pj&&(Xc[Mc]*=-1),tf[Nj]>tf[Qj]&&(Xc[Mc]*=-1))}}else b:{var rc=a,sc=Ma,ZM=QI,$M=Ch,aN=o,bN=n,cN=YM,fn=Td,gn=void 0,$c=void 0,gt=void 0,Dh=void 0,Ba=void 0,Eh=void 0,zd=void 0,Sj=void 0,Zd=void 0,Nb=void 0,ea=void 0,Eb=void 0,Ne=void 0,hn=void 0, -ad=void 0,ma=void 0,jn=void 0,Eb=v(H,k,-1,4,1),hn=v(H,k,-1,4,1),Fh=rc,$d=sc,WI=$M,ht=ZM,XI=aN,YI=bN,dN=cN,Fb=Eb,Tj=void 0,bd=void 0,kn=void 0,ln=void 0,it=void 0,Uj=void 0,Uj=-1;0<ht[$d]&&(Fb[++Uj]=ht[$d]);for(bd=1;bd<=dN;++bd)XI[bd]==$d&&(Fb[++Uj]=YI[bd]),YI[bd]==$d&&(Fb[++Uj]=XI[bd]);for(bd=Uj+1;bd<Fh.z[$d];++bd){it=Fh.t+1;kn=1;c:for(;kn<=Fh.z[$d];++kn){Tj=Fh.G[$d][kn];for(ln=0;ln<bd;++ln)if(Tj==Fb[ln])continue c;WI[Tj]<it&&(it=WI[Tj],Fb[bd]=Tj)}}0==ht[$d]&&0<Fh.x[$d]?(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]= -Fb[0],Fb[0]=-1):0<Fh.x[$d]&&(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]=-1);for(Ba=Sj=Eh=Dh=jn=zd=Nb=0;4>Ba;++Ba)0>=Eb[Ba]||(gn=CH(rc,sc,Eb[Ba]),hn[Ba]=QH(rc,gn,sc),0<hn[Ba]?(++Nb,jn=Eb[Ba],Eh=Eb[Ba]):0>hn[Ba]?(++zd,Dh=Eb[Ba],Eh=Eb[Ba]):Sj=Eb[Ba]);Zd=Nb+zd;ma=v(H,k,-1,4,1);ad=0;if(3==rc.z[sc]){if(1==Nb&&1==zd||3==Zd&&0<Nb&&0<zd){Sr(rc.n,"Error in C3H stereospecification !");break b}Ne=Eb[0];1==Zd?Ne=Eh:2==Zd&&(Ne=Sj);ea=AH(rc,sc,Ne,Eb);ma[0]=Eh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Nb?ad=1:ad=-1}else if(4==rc.z[sc])if(1== -Zd)ea=AH(rc,sc,Eh,Eb),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Nb?ad=1:ad=-1;else{Ne=Eb[0];1<Sj&&(Ne=Sj);1==Nb?Ne=jn:1==zd&&(Ne=Dh);ea=AH(rc,sc,Ne,Eb);$c=v(H,k,-1,4,1);for(Ba=0;4>Ba;++Ba)gn=CH(rc,sc,ea[Ba]),$c[Ba]=QH(rc,gn,sc);if(4==Zd){if(0==Nb||0==zd){Sr(rc.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==zd)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],ad=$c[0];else{for(Ba=0;4>Ba;++Ba)-1==$c[Ba]&&($c[Ba]=0);Zd=2}}else if(3==Zd)if(3==Nb||3==zd)ma[0]=ea[0],ma[1]=ea[3],ma[2]= -ea[2],ma[3]=ea[1],0<Nb?ad=-1:ad=1;else{1==Nb?Nb=gt=1:zd=gt=-1;for(Ba=0;4>Ba;++Ba)$c[Ba]==gt&&($c[Ba]=0);Zd=2}if(2==Zd)if(1==Nb&&1==zd)ea[1]==Dh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==Dh&&(ea[2]=ea[3]),ma[0]=jn,ma[1]=Dh,ma[2]=ea[2],ma[3]=ea[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){Sr(rc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(ma[0]=ea[0],ma[1]=ea[2],ma[2]=ea[1],ma[3]=ea[3]):(ma[0]=ea[1],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[0]);1<Nb?ad=1:ad=-1}}var W=ma,Vj=Eb,kb=void 0;Vj[0]==W[1]?(kb= -W[0],W[0]=W[1],W[1]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Vj[0]==W[2]?(kb=W[2],W[2]=W[0],W[0]=kb,kb=W[1],W[1]=W[3],W[3]=kb):Vj[0]==W[3]&&(kb=W[3],W[3]=W[0],W[0]=kb,kb=W[1],W[1]=W[2],W[2]=kb);Vj[1]==W[2]?(kb=W[1],W[1]=W[2],W[2]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Vj[1]==W[3]&&(kb=W[1],W[1]=W[3],W[3]=kb,kb=W[2],W[2]=W[3],W[3]=kb);ma[2]==Eb[2]?fn[sc]=1:ma[2]==Eb[3]?fn[sc]=-1:Sr(rc.n,"Error in stereoprocessing ! - t30");fn[sc]*=ad}}}Va=new jF;i=v(H,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -O[c]&&(Va.b.b+=ua);0<tb[q]&&RH(a,c,tb[c],Va,Sd);var Gh=w[c],Gb=void 0,Wj=void 0,Hh=void 0,T=void 0,T=Rc,Gb=!1;0!=a.A[c]&&(Gb=!0);0!=Td[c]&&(Gb=!0);Hh=-1;for(Wj=1;Wj<=a.y;++Wj)if(a.q[Wj][0]==c){Hh=a.q[Wj][1];break}-1<Hh&&(Gb=!0);a.n.Ib&&0<a.e[c]&&(Gb=!0,Hh=1);switch(a.c[c]){case 2:T=Ab;break;case 3:Gh?T="c":T=Ib;break;case 4:Gh?(T=Gf,0<a.x[c]&&(Gb=!0)):T=gc;break;case 5:Gh?T="o":T=nc;break;case 7:Gh?(T="p",0<a.x[c]&&(Gb=!0)):T=tc;break;case 8:Gh?T=rg:T=Ec;break;case 13:Gh?T=wg:T=Ic;Gb=!0;break;case 6:T= -Jc;Gb=!0;break;case 9:T=Tb;break;case 10:T=Mb;break;case 11:T=Hb;break;case 12:T=Zb;break;case 1:T=Xb;Gb=!0;break;case 19:T=uc;Gb=!0;break;case 20:T=vc;Gb=!0;break;case 21:T=wc;Gb=!0;break;case 22:T=xc;Gb=!0;break;case 18:Gb=!0,T=a.o[c],(D(T,wa)||D(T,Wc)||D(T,wb))&&(Gb=!1)}Gb&&(T=Sc+T,1==Td[c]?T+=ub:-1==Td[c]&&(T+=vb),1==a.x[c]?T+=Xb:1<a.x[c]&&(T+=Xb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ya:T+=Ca,1<Zj(a.A[c])&&(T+=Zj(a.A[c]))),-1<Hh&&(T+=mb+Hh),T+=Uc);yn(Va.b,T);for(A=1;A<=oc;++A)if(o[A]==c||n[A]==c)d= -n[A],d==c&&(d=o[A]),i[c]<i[d]&&RH(a,o[A],n[A],Va,Sd),9<A&&(Va.b.b+="%"),xn(Va,j+(new R(A)).b);Rd[c]&&(Va.b.b+=va)}return Va.b.b} -function TG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)qE(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function UG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&TG(a,c);0==a.z[d]&&TG(a,d)} -function LH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=CH(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&TG(a,c)}}}function IH(a){var b;b=a.c.length;a.G=zt([b,7]);a.z=v(H,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function NH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,k,-1,a.u+1,1);o=v(KH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[CH(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:JH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(KH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function hG(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(bF((a.J[b]+a.J[c])/2))),a.N[d]=L(K(bF((a.M[b]+a.M[c])/2)))}function MH(a,b){var c;for(c=1;c<=a.u;++c)EG(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function CG(a,b){var c;c=(OF(),gE)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function JH(a,b){return 2==a.s[b]?!0:!1}function EG(a,b,c){var d,e,f,g;g=1;a.b=v(H,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function fH(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=zt([b+5,2]),kF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function eE(a){var b;a.y=0;a.r=0;qH(a);for(b=1;b<=a.t;++b)a.D=b,fH(a);a.D=0} -function SG(a){var b,c;b=v(eG,r,-1,4,1);fG(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function aG(a,b){var c,d,e,f,g,i,h,l;c=v(eG,r,-1,4,1);fG(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;fG(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function oH(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function WG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Sc)&&dF(c,Uc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Yj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=ro(c,d+1);try{a.n.y=lD(i,10)}catch(h){if(h=Si(h),y(h,119))a.n.y=0;else throw h;}a.D=b;fH(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Ib)?3:D(d,Ab)?2:D(d,gc)?4:D(d,nc)?5:D(d,tc)?7:D(d,Ec)?8:D(d,Tb)?9:D(d,Mb)?10:D(d,Hb)?11:D(d,Zb)?12:D(d,Xb)?1:D(d,Ic)?13:D(d,Jc)?6:D(d,uc)?19:D(d,vc)?20:D(d,wc)?21:D(d,xc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=cF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=cF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=cF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=cF(c,g++);for(;45==e;)--d,e=cF(c,g++)}a.A[b]=d}}} -function jE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new FD(b);try{for(;b.k=yD(b,b.b),b.k<b.j;)d=YE(lD(BD(b),10)).b,c=e=YE(lD(BD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Si(f),y(f,119))vn(f);else throw f;}}function RH(a,b,c,d,e){b=CH(a,b,c);5!=a.i[b]&&JH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=sb,a=a.f[b],null!=a&&(e=a),yn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Tc)} -function gH(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Sr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Sr(a.n,"Stereomarking allowed only on single and double bonds!")} -function PH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=CH(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=CH(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=CH(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=CH(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Sr(a.n,"Not unique E/Z geometry !");else{i=CH(a,b,e);f=CH(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=CH(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function HH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=CH(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(JH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function QH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function VG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=HH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function iG(a){zH(this);this.n=a;this.y=this.u=this.t=0} -function JG(a,b){var c,d,e,f,g,i,h;iG.call(this,a);f=j;i=HG(b);if(null!=i){h=new ED(b,i,!0);for(e=1;4>=e;++e)f=IG(h,i);g=YE(lD(jo(f.substr(0,3)),10)).b;c=YE(lD(jo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)hH(this),f=IG(h,i),this.J[e]=(new XE(UE(jo(f.substr(0,10))))).b,this.M[e]=-(new XE(UE(jo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=jo(f.substr(31,d-31)),WG(this,e,d),62<=f.length&&(f=jo(f.substr(60,3)),0<f.length&&(f=YE(lD(f,10)).b,0<f&&(this.D=e,a.y=f,fH(this),this.D=0)));for(e=1;e<=c;++e)mH(this), -f=IG(h,i),this.H[e]=YE(lD(jo(f.substr(0,3)),10)).b,this.I[e]=YE(lD(jo(f.substr(3,3)),10)).b,g=YE(lD(jo(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=YE(lD(jo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);IH(this);oH(this);gG(this);for(zE(this);(h.k=yD(h,h.b),h.k<h.j)&&!(null==(f=BD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new DD(f);BD(g);BD(g);i=YE(lD(BD(g),10)).b; -for(e=1;e<=i;++e)c=YE(lD(BD(g),10)).b,this.A[c]=YE(lD(BD(g),10)).b}if(0==f.indexOf("M APO")){g=new DD(f);BD(g);BD(g);i=YE(lD(BD(g),10)).b;for(e=1;e<=i;++e)c=YE(lD(BD(g),10)).b,f=YE(lD(BD(g),10)).b,this.D=c,$(this,0),WG(this,this.t,uc+f),this.D=0}}LH(this);zE(this)}} -function yE(a,b){var c,d,e,f,g;iG.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));dF(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new DD(b);d=YE(lD(BD(f),10)).b;e=YE(lD(BD(f),10)).b;for(c=1;c<=d;++c)g=BD(f),hH(this),WG(this,this.t,g),this.J[c]=(new XE(UE(BD(f)))).b,this.M[c]=-(new XE(UE(BD(f)))).b;for(c=1;c<=e;++c)if(mH(this),this.H[c]=YE(lD(BD(f),10)).b,this.I[c]=YE(lD(BD(f),10)).b,this.s[c]=YE(lD(BD(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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-f.n.c&&(ca=g,i=J,B=G,ca.o&&(oF(ca,!1),pF(ca,CF(ca,i,B,5,!0)))),106==f.n.c&&HF(f,f.H[f.E],f.I[f.E]))){ca=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++ca;if(ca>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;Y(g,(zA(),GA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],nF(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(Y(e,(zA(),EA)),Z(e,c-1,0,c-1,b-1)):(Y(e,NA(rD)),Z(e,c-1,0,c-1,b-1),Y(e,rD),Z(e,c-2,0,c-2,b-1),Y(e,TE),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),Y(e,(zA(),JA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- -6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new $A(Yb,0,13),a.W=new PB(a.T),null!=a.bb&&(d=QB(a.W,a.bb),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(zA(),FA)),xF(e,a.T),yF(e,a.bb,c,b)));zF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} -function vF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,k,-1,9,1);l=v(H,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(oF(b,!1),pF(b,CF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} -function IF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;Y(d,rD);mB(d,0,0,b,c);a.nb?(Y(d,(zA(),EA)),c=13*(a.Y+a.S),nF(d,c,0,b-c-1,2*a.Y+a.S-1)):(Y(d,NA(rD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,TE),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)mF(a,d,b,1),mF(a,d,b,2);a.c=c;zF(a.Ob,a.Lb,0,0)}} -function sF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);rF(a,b,c+m-i,f,d-4-i-1,e,h)} -function JF(a,b){var c,d,e,f,g,i,h;wD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=KF(b);h=new TC(b,g,!0);d=j;for(c=1;5>=c;++c)d=LF(h,g);c=aE(AC(co(d.substr(0,3)),10)).b;f=aE(AC(co(d.substr(3,3)),10)).b;LF(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=LF(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new MF(a,e)}gF(a,1,c,1);gF(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new MF(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",hD(a),!1;null!=a.i&&a.Z&&nD(a.Z,a.i,!0);null!=a.j&& -a.Z&&nD(a.Z,a.j,!1);g=NF(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new OF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];gF(a,1,g,0)}hD(a);return!0} -function PF(a,b){var c,d,e,f,g,i,h,l;wD(a);c=f=0;l=new TC(b,"|>",!0);e=-1<b.indexOf(tb);i=1;g=MC(l);a.tb=0;for(d=1;d<=g;++d)if(h=QC(l),co(h),!D(h,eh))if(D(h,tb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new AD(a,h);if(0==a.Z.t)return CD(a,"ERROR - problems in reading/processing molecule !"),mC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return CD(a,"ERROR - strange reaction - fixing !"),mC(),!1;if(3<i)return CD(a,"ERROR - strange reaction !"),mC(),!1;1<a.tb&&!e&&gD(a,Bf);e&&!a.Bb&&gD(a,cg);!e&&a.Bb&& -gD(a,Ff);e?(gF(a,1,f,1),gF(a,f+1,c-1,2),gF(a,c,a.tb,3)):gF(a,1,a.tb,0);hD(a);return!0}function kr(a,b){a.jb=!0;a.J=b} -function or(a,b){var c,d;if(0==b)return!1;eF(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:sD(a);d=a.$;d.b=d.c;d.c.d=null;QF(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;RF(a,OE(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new vv("Cannot redo. Index is out of range."); -if(!d.b.d)throw new vv(bc);d.b=d.b.d;RF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=mu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(kr(a,fc+(a.Db.b+1)+ea+a.Db.d),d=gE(d),oD(a,d,!1),null!=a.rb&&VC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=mu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(kr(a,fc+(a.Db.b+1)+ea+a.Db.d),d=gE(d),oD(a,d,!1),null!=a.rb&&VC(a.rb,null));break;case 101:a.Gb&&IE(a.Gb);a.Gb=new SF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new TF(a):a.zb.ac.d.hb?UF(a.zb.ac.d): -pD(a.zb);break;case 113:a.b&&IE(a.b);a.b=new SF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,iD(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=VF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(hF,r,-1,4,1);iF(a.Z,d);a.lb=!0;a.Z=new YE(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;BD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,WF(a.Z,a.Z.D),a.Z.D=0,fF(a)):0<a.Z.E&&(a.lb=!0,XF(a.Z,a.Z.E), -a.Z.E=0,fF(a));YF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new FB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new yB(c),EB(i,g),g.d=c,Tz(g.e,a);Ry(a,i);a.E=i}ZF(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(IE(a.o),a.o=null);0==a.Z.D&&(a.o=new SF(2,a));a.d= -18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,fF(a)),18==a.d&&(d=lo((lr(),mr).ac.b.pb,Xg),$F(a.Z,a.Z.D,d),fF(a)),YF(a.Z))}hD(a);return!0} -function gr(a){var b,c,d;d=DD(a);c=j;if(a.Bb){var e,f,g;g=Fs([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)VF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(aG(g[1][0],3)+aG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+bG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+bG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new cG(a,a.fb,a.tb)),c=bG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} -function dG(a,b,c,d){var e;e=c;var f=d,g,i;(g=eG(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=dD(a,!0)),a.w):(!a.v&&(a.v=dD(a,!1)),a.v),ZF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=fG(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=eD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",hD(a),!0; -if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=or(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)WF(a.Z,a.Z.D),a.Z.D=0,fF(a);else{if(106==a.c)return!0;if(108==a.c)gG(a.Z,a.Z.D,0),fF(a);else if(157==a.c)gG(a.Z,a.Z.D,1),fF(a);else if(158==a.c)gG(a.Z,a.Z.D,-1),fF(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):fF(a);else if(206<= -a.c&&229>=a.c)a.O=2,hG(a.Z),fF(a);else if(230==a.c)a.O=3,fF(a);else if(233<=a.c&&262>a.c)iG(a.Z,!1),fF(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;$F(a.Z,a.Z.D,lo(a.zb.f.ac.b.pb,Xg));fF(a)}else if(105==a.c)jG(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=lo((lr(),mr).ac.b.pb,Xg),1>d.length&&(d=Qc),$F(a.Z,a.Z.D,d)),fF(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,hG(a.Z),fF(a);else 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-b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)lG(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= -a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)lG(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)qG(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& -(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[HG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], -1<a.s[HG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(eE((a.J[b]+a.J[e])/2))),a.N[c]=L(K(eE((a.M[b]+a.M[e])/ -2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;qG(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(eE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ -2)));a.N[a.u]=L(K(eE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(qG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(eE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(eE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(qG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(eE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(eE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< -h[f]&&(WF(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&JG(a,i);-1<l&&(a.D=l)} -function KG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)lG(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function JG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=nG(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} -function HG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function LG(a,b,c){var d,e,f,g;e=gh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Et(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Et(c[d])&&!st(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)yt(c[d],e)&&(b[d]=g,c[d]=gh,++f);if(f==a.t)break}return g==a.t} -function jF(a){var b,c,d;b=v(hF,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{iF(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;kF(a)}} -function iF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function gG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=MG(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&kr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?kr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?kr(a.n,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?kr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:kr(a.n,"Charge change not possible on the halogen !");break;case 18:kr(a.n, -"Use X button to change charge on the X atom !")}} -function NF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&WF(a,c);jF(a);kr(a.n,"Smaller part(s) removed !");return 1} -function nG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function rG(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];YF(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),YF(a));4==a.s[d]&&(a.s[d]=1)}} -function GG(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?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(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function BD(a){var b;NG(a);b=a.s.length;a.K=v(H,k,-1,b,1);a.N=v(H,k,-1,b,1);kF(a);YF(a)} -function lG(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,k,-1,c,1),nE(a.c,b,a.c.length),a.c=b,b=v(H,k,-1,c,1),nE(a.A,b,a.A.length),a.A=b,b=v(H,k,-1,c,1),nE(a.x,b,a.x.length),a.x=b,b=v(H,k,-1,c,1),nE(a.e,b,a.e.length),a.e=b,b=v(Qs,r,1,c,0),nE(a.d,b,a.d.length),a.d=b,b=v(Qs,r,1,c,0),nE(a.o,b,a.o.length),a.o=b,b=v(hF,r,-1,c,1),nE(a.J,b,a.J.length),a.J=b,b=v(hF,r,-1,c,1),nE(a.M,b,a.M.length),a.M=b,b=Fs([c,7]),nE(a.G,b,a.G.length),a.G=b,c=v(H,k,-1,c,1),nE(a.z,c,a.z.length),a.z=c);a.c[a.t]= -3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function GF(a,b,c,d,e,f){var g;g=L(K(eE(a.J[b]-c/2)));f||(g-=d-c);a=L(K(eE(a.M[b]-~~(e/2))));return new Az(g-1-2,a-2,d+1+4,e+4)} -function qG(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,k,-1,b,1),nE(a.H,c,a.H.length),a.H=c,c=v(H,k,-1,b,1),nE(a.I,c,a.I.length),a.I=c,c=v(H,k,-1,b,1),nE(a.s,c,a.s.length),a.s=c,c=v(H,k,-1,b,1),nE(a.B,c,a.B.length),a.B=c,c=v(H,k,-1,b,1),nE(a.K,c,a.K.length),a.K=c,c=v(H,k,-1,b,1),nE(a.N,c,a.N.length),a.N=c,b=v(Qs,r,1,b,0),nE(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} -function bG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(RE(),aa);i+="JME 2013-04-10 "+new BE+"\n \n";i+=aG(a.t,3)+aG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=tG(0.055999999999999994*(a.J[e]-c),10,4)+tG(0.055999999999999994*(g-a.M[e]),10,4)+tG(0,10,4);h=FF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+aG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=aG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:OG(a,e)&&(g=2),c=aG(a.H[e],3)+aG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=aG(a.I[e],3)+aG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=aG(a.I[e],3)+aG(a.H[e],3)),i+=c+aG(g,3)+aG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+aG(e,4)+aG(a.A[e],4)+aa);return i+"M END\n"} -function uG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,B,J,N,W,ca,M,mc,Ec,Yf,pb,Od,Pd,Qd,Va,Fc;o=v(H,k,-1,a.t+10,1);n=v(H,k,-1,a.t+10,1);l=v(H,k,-1,a.t+1,1);m=v(H,k,-1,7,1);pb=v(H,k,-1,a.t+1,1);w=v(PG,r,-1,a.t+1,2);G=v(PG,r,-1,a.u+1,2);mc=0;if(0==a.t)return j;NF(a,!0);Yf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Yf=!1;break}if(a.n.s&&Yf){QG(a);rG(a);RG(a,G);SG(a,w,G);var Fb,td,cf,$b,ye,ud,vd,cb,TH,Td,t,va,Om,Pm,Ws,kf,Na,Qm,Rm,Ic,Sm;Fb=v(H,k,-1,a.t+1,1);td=v(H,k,-1,a.t+1,1);cb=v(TG,r,-1,a.t+1,3);var Xs=a.t,Tm, -th,Ys,jg,Dj,Ee,lf;Dj=v(TG,r,-1,Xs+2,3);Ee=v(H,k,-1,100,1);lf=5;jg=0;Ee[0]=3;Dj[1]=ih;Dj[2]=jh;Ys=2;if(!(3>Xs))for(;lf<Ee[jg]*Ee[jg];){th=0;for(Tm=!0;Tm&&th<=jg&&lf>=Ee[th]*Ee[th];)0==lf%Ee[th]?Tm=!1:++th;if(Tm){Dj[++Ys]=Bt(lf);if(Ys>=Xs)break;jg<Ee.length-1&&(++jg,Ee[jg]=lf)}lf+=2}for(t=1;t<=a.t;++t){for(va=Rm=1;va<=a.u;++va)(a.H[va]==t||a.I[va]==t)&&(Rm*=a.i[va]);Qm=a.c[t];18==Qm&&(Sm=a.o[t],ud=Sm.charCodeAt(0)-65+1,vd=0,1<Sm.length&&(vd=Sm.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Qm=28*ud+vd); -kf=0;-2>a.A[t]?kf=1:-2==a.A[t]?kf=2:-1==a.A[t]?kf=3:1==a.A[t]?kf=4:2==a.A[t]?kf=5:2<a.A[t]&&(kf=6);Ic=1;cb[t]=Bt(Rm);Ic*=126;cb[t]=wt(cb[t],Bt(a.x[t]*Ic));Ic*=7;cb[t]=wt(cb[t],Bt(kf*Ic));Ic*=7;cb[t]=wt(cb[t],Bt(Qm*Ic));Ic*=783;cb[t]=wt(cb[t],Bt(a.z[t]*Ic))}for(ye=0;!LG(a,Fb,cb);){Ws=!1;for(t=1;t<=a.t;++t)Fb[t]!=td[t]&&(td[t]=Fb[t],Ws=!0);if(Ws){for(t=1;t<=a.t;++t){cb[t]=hh;for(va=1;va<=a.z[t];++va)cb[t]=Ft(cb[t],Dj[Fb[a.G[t][va]]])}ye=0}else if(0<ye){for(t=1;t<=a.t;++t)cb[t]=hh;t=1;a:for(;t<=a.t- -1;++t)for(va=t+1;va<=a.t;++va)if(Fb[t]==Fb[va]){cb[t]=ih;break a}}else{for(t=1;t<=a.t;++t){cb[t]=hh;for(va=1;va<=a.z[t];++va)cf=a.G[t][va],cb[t]=Ft(cb[t],Bt(a.c[cf]*a.i[HG(a,t,cf)]))}ye=1}LG(a,Fb,cb);for(t=1;t<=a.t;++t)cb[t]=Bt(td[t]*a.t+Fb[t])}for(t=1;t<=a.t;++t)td[t]=Fb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(td[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; -a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];td[t]=td[Na];td[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Fb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Fb[a.H[t]],a.I[t]=Fb[a.I[t]],a.H[t]>a.I[t]&&(Td=a.H[t],a.H[t]=a.I[t],a.I[t]=Td,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Pm=Om= -a.t;$b=0;for(va=t;va<=a.u;++va)a.H[va]<Om?(Om=a.H[va],Pm=a.I[va],$b=va):a.H[va]==Om&&a.I[va]<Pm&&(Pm=a.I[va],$b=va);Td=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Td;Td=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Td;Td=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Td;Td=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Td;TH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=TH}BD(a);YF(a);RG(a,G);SG(a,w,G)}else{RG(a,G);a.i=v(H,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,k,-1,a.t+1,1);Fc=1;a.b[1]=1;for(ca=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=pb[c]){Ec=!0;for(J=1;J<=mc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Ec=!1;break}Ec&&(++mc,o[mc]=c,n[mc]=g)}}else m[++M]=g;if(0==M){if(Fc==a.t)break;c=l[ca--]}else if(1==M)pb[m[1]]=c,c=m[1],a.b[c]=++Fc;else{l[++ca]=c;e=0;for(q=1;q<=M;++q)if(h=HG(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=HG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);pb[e]=c;c=e;a.b[e]=++Fc}}pb=v(H,k,-1,a.t+1,1);b=v(H,k,-1,a.t+1,1);N=v(PG,r,-1,a.t+1,2);Od=v(PG,r,-1,a.t+1,2);f=Fc=ca=0; -for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(pb[c]=f);b[++Fc]=c;for(a.b[c]=0;;){M=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=mc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++M,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==ca)break a;Od[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,N[e]=!0)}Pd=v(H,k,-1,a.u+1,1);Qd=v(H,k,-1,a.t+1,1);if(a.n.Jb){var VH=pb,hM=mc,Zs,WH,uh,Fe,$s,at,Ma,Ej,bt;uh=v(H,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)uh[b[Ma]]=Ma;$s=v(PG, -r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Zs=b[Ma],WH=VH[Zs],Fe=HG(a,Zs,WH),0!=Fe&&(UG(a,Fe,uh,Pd,G),$s[Fe]=!0);for(Ma=1;Ma<=a.u;++Ma)$s[Ma]||UG(a,Ma,uh,Pd,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){at=bt=0;for(Ej=1;Ej<=a.z[Ma];++Ej){Fe=HG(a,Ma,a.G[Ma][Ej]);if(5==a.i[Fe])continue a;1==a.s[Fe]&&0!=VG(a,Fe,Ma)&&++bt;2==a.s[Fe]&&(at=a.G[Ma][Ej])}if(0!=bt)if(0<at){var ha=a,YH=Ma,mf=uh,Wc=Qd,oc=void 0,Fj=void 0,Jc=void 0,Ge=void 0,Kc=void 0,Um=void 0,Vm=void 0,Wm=void 0,Ud=void 0,Xc=void 0,Yc=void 0, -ct=void 0,Gj=void 0,Vd=void 0,Hj=void 0,He=void 0,Ij=void 0,dt=void 0,Jj=void 0,Ie=void 0,ZH=void 0,nf=void 0,$H=void 0,et=void 0,Kj=void 0,of=void 0,Yc=1,Fj=YH,oc=v(H,k,-1,ha.t+1,1);for(oc[1]=YH;;){ct=!1;for(Xc=1;Xc<=ha.z[Fj];++Xc)if(Jc=ha.G[Fj][Xc],!(Jc==oc[1]||Jc==oc[Yc-1]))if(Ge=HG(ha,Fj,Jc),2==ha.s[Ge]&&5!=ha.i[Ge]){Fj=oc[++Yc]=Jc;ct=!0;break}if(!ct)break}if(!(0==Yc%2||2>ha.z[oc[Yc]]||3<ha.z[oc[Yc]])){of=oc[1];Kc=oc[~~((Yc+1)/2)];Ud=oc[Yc];nf=Ie=He=Vd=0;et=dt=!1;for(Xc=1;Xc<=ha.z[of];++Xc)Jc= -ha.G[of][Xc],Ge=HG(ha,of,Jc),1!=ha.s[Ge]||5==ha.i[Ge]||(0==Vd?Vd=Jc:He=Jc);0<mf[He]&&mf[Vd]>mf[He]&&(Um=Vd,Vd=He,He=Um);Gj=Vd;0==Vd&&(Gj=He,dt=!0);for(Xc=1;Xc<=ha.z[Ud];++Xc)Jc=ha.G[Ud][Xc],Ge=HG(ha,Ud,Jc),1!=ha.s[Ge]||5==ha.i[Ge]||(0==Ie?Ie=Jc:nf=Jc);0<mf[nf]&&mf[Ie]>mf[nf]&&(Um=Ie,Ie=nf,nf=Um);Jj=Ie;0==Ie&&(Jj=nf,et=!0);Hj=VG(ha,HG(ha,of,Vd),of);Ij=VG(ha,HG(ha,of,He),of);ZH=VG(ha,HG(ha,Ud,Ie),Ud);$H=VG(ha,HG(ha,Ud,nf),Ud);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=ZH||0!=$H?kr(ha.n,"Bad stereoinfo on allene !"): -(Vm=ha.J[oc[Yc-1]]-ha.J[Ud],Wm=ha.M[oc[Yc-1]]-ha.M[Ud],Kj=Math.sqrt(Vm*Vm+Wm*Wm),0.001>Kj&&(Kj=0.001),0<(ha.M[Jj]-ha.M[oc[Yc-1]])*(Vm/Kj)-(ha.J[Jj]-ha.J[oc[Yc-1]])*(Wm/Kj)?Wc[Kc]=1:Wc[Kc]=-1,dt&&(Wc[Kc]*=-1),et&&(Wc[Kc]*=-1),Gj==Vd&&0>Hj&&(Wc[Kc]*=-1),Gj==He&&0>Ij&&(Wc[Kc]*=-1),mf[Gj]>mf[Jj]&&(Wc[Kc]*=-1))}}else b:{var pc=a,qc=Ma,iM=VH,jM=uh,kM=o,lM=n,mM=hM,Xm=Qd,Ym=void 0,Zc=void 0,ft=void 0,vh=void 0,za=void 0,wh=void 0,xd=void 0,Lj=void 0,Wd=void 0,Nb=void 0,da=void 0,Hb=void 0,Je=void 0,Zm=void 0, -$c=void 0,la=void 0,$m=void 0,Hb=v(H,k,-1,4,1),Zm=v(H,k,-1,4,1),xh=pc,Xd=qc,aI=jM,gt=iM,bI=kM,cI=lM,nM=mM,Ib=Hb,Mj=void 0,ad=void 0,an=void 0,bn=void 0,ht=void 0,Nj=void 0,Nj=-1;0<gt[Xd]&&(Ib[++Nj]=gt[Xd]);for(ad=1;ad<=nM;++ad)bI[ad]==Xd&&(Ib[++Nj]=cI[ad]),cI[ad]==Xd&&(Ib[++Nj]=bI[ad]);for(ad=Nj+1;ad<xh.z[Xd];++ad){ht=xh.t+1;an=1;c:for(;an<=xh.z[Xd];++an){Mj=xh.G[Xd][an];for(bn=0;bn<ad;++bn)if(Mj==Ib[bn])continue c;aI[Mj]<ht&&(ht=aI[Mj],Ib[ad]=Mj)}}0==gt[Xd]&&0<xh.x[Xd]?(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]= -Ib[0],Ib[0]=-1):0<xh.x[Xd]&&(Ib[3]=Ib[2],Ib[2]=Ib[1],Ib[1]=-1);for(za=Lj=wh=vh=$m=xd=Nb=0;4>za;++za)0>=Hb[za]||(Ym=HG(pc,qc,Hb[za]),Zm[za]=VG(pc,Ym,qc),0<Zm[za]?(++Nb,$m=Hb[za],wh=Hb[za]):0>Zm[za]?(++xd,vh=Hb[za],wh=Hb[za]):Lj=Hb[za]);Wd=Nb+xd;la=v(H,k,-1,4,1);$c=0;if(3==pc.z[qc]){if(1==Nb&&1==xd||3==Wd&&0<Nb&&0<xd){kr(pc.n,"Error in C3H stereospecification !");break b}Je=Hb[0];1==Wd?Je=wh:2==Wd&&(Je=Lj);da=FG(pc,qc,Je,Hb);la[0]=wh;la[1]=-1;la[2]=da[2];la[3]=da[1];0<Nb?$c=1:$c=-1}else if(4==pc.z[qc])if(1== -Wd)da=FG(pc,qc,wh,Hb),la[0]=da[0],la[1]=da[3],la[2]=da[2],la[3]=da[1],0<Nb?$c=1:$c=-1;else{Je=Hb[0];1<Lj&&(Je=Lj);1==Nb?Je=$m:1==xd&&(Je=vh);da=FG(pc,qc,Je,Hb);Zc=v(H,k,-1,4,1);for(za=0;4>za;++za)Ym=HG(pc,qc,da[za]),Zc[za]=VG(pc,Ym,qc);if(4==Wd){if(0==Nb||0==xd){kr(pc.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==xd)la[0]=da[0],la[1]=da[3],la[2]=da[2],la[3]=da[1],$c=Zc[0];else{for(za=0;4>za;++za)-1==Zc[za]&&(Zc[za]=0);Wd=2}}else if(3==Wd)if(3==Nb||3==xd)la[0]=da[0],la[1]=da[3],la[2]= -da[2],la[3]=da[1],0<Nb?$c=-1:$c=1;else{1==Nb?Nb=ft=1:xd=ft=-1;for(za=0;4>za;++za)Zc[za]==ft&&(Zc[za]=0);Wd=2}if(2==Wd)if(1==Nb&&1==xd)da[1]==vh?(da[1]=da[2],da[2]=da[3]):da[2]==vh&&(da[2]=da[3]),la[0]=$m,la[1]=vh,la[2]=da[2],la[3]=da[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){kr(pc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(la[0]=da[0],la[1]=da[2],la[2]=da[1],la[3]=da[3]):(la[0]=da[1],la[1]=da[3],la[2]=da[2],la[3]=da[0]);1<Nb?$c=1:$c=-1}}var U=la,Oj=Hb,hb=void 0;Oj[0]==U[1]?(hb= -U[0],U[0]=U[1],U[1]=hb,hb=U[2],U[2]=U[3],U[3]=hb):Oj[0]==U[2]?(hb=U[2],U[2]=U[0],U[0]=hb,hb=U[1],U[1]=U[3],U[3]=hb):Oj[0]==U[3]&&(hb=U[3],U[3]=U[0],U[0]=hb,hb=U[1],U[1]=U[2],U[2]=hb);Oj[1]==U[2]?(hb=U[1],U[1]=U[2],U[2]=hb,hb=U[2],U[2]=U[3],U[3]=hb):Oj[1]==U[3]&&(hb=U[1],U[1]=U[3],U[3]=hb,hb=U[2],U[2]=U[3],U[3]=hb);la[2]==Hb[2]?Xm[qc]=1:la[2]==Hb[3]?Xm[qc]=-1:kr(pc.n,"Error in stereoprocessing ! - t30");Xm[qc]*=$c}}}Va=new mE;i=v(H,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; -N[c]&&(Va.b.b+=ua);0<pb[q]&&WG(a,c,pb[c],Va,Pd);var yh=w[c],Jb=void 0,Pj=void 0,zh=void 0,R=void 0,R=Qc,Jb=!1;0!=a.A[c]&&(Jb=!0);0!=Qd[c]&&(Jb=!0);zh=-1;for(Pj=1;Pj<=a.y;++Pj)if(a.q[Pj][0]==c){zh=a.q[Pj][1];break}-1<zh&&(Jb=!0);a.n.Ib&&0<a.e[c]&&(Jb=!0,zh=1);switch(a.c[c]){case 2:R=Ab;break;case 3:yh?R="c":R=Db;break;case 4:yh?(R=Cf,0<a.x[c]&&(Jb=!0)):R=gc;break;case 5:yh?R="o":R=rc;break;case 7:yh?(R="p",0<a.x[c]&&(Jb=!0)):R=tc;break;case 8:yh?R=og:R=Gc;break;case 13:yh?R=rg:R=Lc;Jb=!0;break;case 6:R= -Mc;Jb=!0;break;case 9:R=Sb;break;case 10:R=Lb;break;case 11:R=Cb;break;case 12:R=Zb;break;case 1:R=Wb;Jb=!0;break;case 19:R=uc;Jb=!0;break;case 20:R=vc;Jb=!0;break;case 21:R=wc;Jb=!0;break;case 22:R=xc;Jb=!0;break;case 18:Jb=!0,R=a.o[c],(D(R,xa)||D(R,Vc)||D(R,wb))&&(Jb=!1)}Jb&&(R=Rc+R,1==Qd[c]?R+=vb:-1==Qd[c]&&(R+="@@"),1==a.x[c]?R+=Wb:1<a.x[c]&&(R+=Wb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?R+=ya:R+=Ca,1<Tj(a.A[c])&&(R+=Tj(a.A[c]))),-1<zh&&(R+=nb+zh),R+=Tc);un(Va.b,R);for(B=1;B<=mc;++B)if(o[B]==c||n[B]==c)d= -n[B],d==c&&(d=o[B]),i[c]<i[d]&&WG(a,o[B],n[B],Va,Pd),9<B&&(Va.b.b+="%"),tn(Va,j+(new S(B)).b);Od[c]&&(Va.b.b+=wa)}return Va.b.b} -function WF(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)sD(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], -c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} -function XF(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&WF(a,c);0==a.z[d]&&WF(a,d)} -function QG(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=HG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&WF(a,c)}}}function NG(a){var b;b=a.c.length;a.G=Fs([b,7]);a.z=v(H,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} -function SG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,k,-1,a.u+1,1);o=v(PG,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[HG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:OG(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(PG,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], -e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function kF(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(eE((a.J[b]+a.J[c])/2))),a.N[d]=L(K(eE((a.M[b]+a.M[c])/2)))}function RG(a,b){var c;for(c=1;c<=a.u;++c)HF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function FF(a,b){var c;c=(RE(),kD)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} -function OG(a,b){return 2==a.s[b]?!0:!1}function HF(a,b,c){var d,e,f,g;g=1;a.b=v(H,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function jG(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=Fs([b+5,2]),nE(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function iD(a){var b;a.y=0;a.r=0;uG(a);for(b=1;b<=a.t;++b)a.D=b,jG(a);a.D=0} -function VF(a){var b,c;b=v(hF,r,-1,4,1);iF(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function dF(a,b){var c,d,e,f,g,i,h,l;c=v(hF,r,-1,4,1);iF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;iF(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} -function sG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} -function $F(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Rc)&&fE(c,Tc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(qb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Wb);g=Sj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=pv(c,d+1);try{a.n.y=AC(i,10)}catch(h){if(h=Mi(h),y(h,119))a.n.y=0;else throw h;}a.D=b;jG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=D(d,Db)?3:D(d,Ab)?2:D(d,gc)?4:D(d,rc)?5:D(d,tc)?7:D(d,Gc)?8:D(d,Sb)?9:D(d,Lb)?10:D(d,Cb)?11:D(d,Zb)?12:D(d,Wb)?1:D(d,Lc)?13:D(d,Mc)?6:D(d,uc)?19:D(d,vc)?20:D(d,wc)?21:D(d,xc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=OD(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=OD(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=OD(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=OD(c,g++);for(;45==e;)--d,e=OD(c,g++)}a.A[b]=d}}} -function nD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new UC(b);try{for(;b.k=NC(b,b.b),b.k<b.j;)d=aE(AC(QC(b),10)).b,c=e=aE(AC(QC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Mi(f),y(f,119))rn(f);else throw f;}}function WG(a,b,c,d,e){b=HG(a,b,c);5!=a.i[b]&&OG(a,b)?d.b.b+=sb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),un(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Sc)} -function kG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,kr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:kr(a.n,"Stereomarking allowed only on single and double bonds!")} -function UG(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=HG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=HG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, -o=i,i=g);h=HG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=HG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))kr(a.n,"Not unique E/Z geometry !");else{i=HG(a,b,e);f=HG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=HG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== -d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function MG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=HG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(OG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function VG(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} -function YF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=MG(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= -4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= -0}0>c.x[d]&&(c.x[d]=0)}}}function lF(a){EG(this);this.n=a;this.y=this.u=this.t=0} -function 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SC(f);QC(g);QC(g);i=aE(AC(QC(g),10)).b; -for(e=1;e<=i;++e)c=aE(AC(QC(g),10)).b,this.A[c]=aE(AC(QC(g),10)).b}if(0==f.indexOf("M APO")){g=new SC(f);QC(g);QC(g);i=aE(AC(QC(g),10)).b;for(e=1;e<=i;++e)c=aE(AC(QC(g),10)).b,f=aE(AC(QC(g),10)).b,this.D=c,$(this,0),$F(this,this.t,uc+f),this.D=0}}QG(this);BD(this)}} -function AD(a,b){var c,d,e,f,g;lF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));fE(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new SC(b);d=aE(AC(QC(f),10)).b;e=aE(AC(QC(f),10)).b;for(c=1;c<=d;++c)g=QC(f),lG(this),$F(this,this.t,g),this.J[c]=(new $D(XD(QC(f)))).b,this.M[c]=-(new $D(XD(QC(f)))).b;for(c=1;c<=e;++c)if(qG(this),this.H[c]=aE(AC(QC(f),10)).b,this.I[c]=aE(AC(QC(f),10)).b,this.s[c]=aE(AC(QC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= -1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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