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qD(a,b);if(!a.fb||0==a.fb.w)return a.tb=!0,a.R="ERROR - problems in reading/processing MOL input",a.Ae(a.dc.d),!1;d=a.Ob||a.sb;\nnull!=a.p&&a.fb&&rD(a.fb,a.p,!0);null!=a.q&&a.fb&&rD(a.fb,a.q,!1);l=sD(a.fb,!1);if(1==l)d||(a.Db=0),a.nb[++a.Db]=a.fb;else{a.sb=!0;d=!1;for(b=1;b<=l;++b)a.nb[++a.Db]=new tD(a,a.fb,b)}d?a.k=a.Db:a.k=1;a.fb=a.nb[a.k];pC(a,1,l,0);a.o&&hm(a.o,"readMolFile")}null!=a.Bb&&CB(a.Bb,null);a.o&&a.jf(a.o);c&&a.Ae(a.dc.d);return!0}function kr(a,b){a.tb=!0;a.R=b}function $C(a,b){var c;c=Math.round(b);100>c&&(!cC[c]&&(cC[c]=new dA(Lb,0,c)),!eC[c]&&zm(eC,c,new zA(cC[c])),a.r=cC[c],a.s=eC[c])}\nfunction or(a,b){var c,d;if(0==b)return!1;mC(a);c=a.i;a.i=b;if(300>=b)switch(a.wb=!0,a.ub=!0,b){case 102:vC(a);a.o&&hm(a.o,$c);null!=a.Bb&&CB(a.Bb,null);a.o&&a.jf(a.o);break;case 110:a.vb=!0;a.i=c;a.gb.a!=a.gb.b&&a.gb.a.b!=a.gb.b?a.n&&(++a.Db,a.k=a.Db,a.n=!1):(a.tb=!0,a.R="No more undo");if(!(a.gb.a!=a.gb.b&&a.gb.a.b!=a.gb.b))break;uD(a,vD(a.gb));a.o&&hm(a.o,"undo");null!=a.Bb&&CB(a.Bb,null);a.o&&a.jf(a.o);a.vb=!0;break;case 111:a.i=c;if(a.gb.a.c)a.n&&(++a.Db,a.k=a.Db,a.n=!1);else{a.tb=!0;a.R="No more redo";\nbreak}if(!a.gb.a.c)break;d=a.gb;if(!d.a.c)throw new qv("Cannot redo. 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M(c)),$z(o,h,l)));f+=SD("MDLV30/STEABS",e);if(0=e;++e)if(ca.K.a-a.eb-1)return!1;a.qb=!0;c=I(c-a.eb);d=I(d-(2*a.eb+a.$));if(0=a.i)a.W=2,ZD(a.fb),FD(a,vc,a.fb.G),nC(a);else if(230==a.i)a.W=3,FD(a,wc,a.fb.G),\nnC(a);else if(233<=a.i&&262>a.i)$D(a.fb,!1),FD(a,uc,a.fb.G),nC(a),a.W=3;else if(107==a.i){if(a.Mb.b)return!0;KD(a.fb,a.fb.G,a.Mb.Bg());a.fb.p=!0;FD(a,"addAtomQuery",a.fb.G);nC(a)}else if(105==a.i)(d=aE(a.fb,!1))?FD(a,"markAtom",a.fb.G):FD(a,"unMarkAtom",a.fb.G),nC(a);else if(113!=a.i)if(300d.length&&(d=jc),KD(a.fb,a.fb.G,d)),FD(a,kg+a.j,a.fb.G),nC(a)}else e=\n!1}else if(0c&&(c=b);if(0==c)break;ED(d,c);d.a[c]=0}a.o&&XD(hm(a.o,"delBondGroup"),a.fb.G,a.fb.H,a.k);null!=a.Bb&&CB(a.Bb,null);a.o&&YD(a,a.o);a.fb.H=0;nC(a)}else if(201==a.i)bE(a.fb,a.fb.H),a.o&&XD(hm(a.o,"setBondStereo"),\na.fb.G,a.fb.H,a.k),null!=a.Bb&&CB(a.Bb,null),a.o&&YD(a,a.o),nC(a);else 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MG;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.w;++c)a.M[c]d&&(d=a.M[c]),a.O[c]e&&(e=a.O[c]);b.a=f+(d-f)/2;b.b=g+(e-g)/2;b.c=d-f;b.d=e-g;25>b.c&&(b.c=25);25>b.d&&(b.d=25);return b}function YG(a,b,c){var d,e;e=0;for(d=1;d=b&&d<=c||0!=fE(a,d,b,c)&&++e;return e}function cE(a){++a.w;a.J[a.w]=S(7);a.b[a.w]=3;a.D[a.w]=0;a.d[a.w]=0;a.c[a.w]=null;a.A[a.w]=0;a.q[a.w]=0}\nfunction eD(a,b,c,d,e,f){var g;g=a.M[b]-c/2;f||(g-=d-c);a=a.O[b]-~~(e/2);return new dH(g-1-2,a-2,d+1+4,e+4)}function mE(a){++a.x;a.i[a.x]=1;a.E[a.x]=0;a.j[a.x]=null}\nfunction ND(a,b){var c,d,e,f,g,l,h;if(0==a.w)return j;h=b;79l&&(l=a.O[g]),a.M[g]a.D[g]?d=4-a.D[g]:0>a.D[g]&&-4=e&&(f=e));f=MD(f,2)+MD(d,3)+" 0 0 0 0 0 0 0";e=-1;for(d=1;d<=a.B;++d)if(a.u[d][0]==g){e=a.u[d][1];break}-1==e&&a.r.Xb&&0Kt))for(;Kf<\nTe[Jg]*Te[Jg];){Uh=0;for(Vn=!0;Vn&&Uh<=Jg&&Kf>=Te[Uh]*Te[Uh];)0==Kf%Te[Uh]?Vn=!1:++Uh;if(Vn){xk[++Lt]=nt(Kf);if(Lt>=Kt)break;JgEd&&(Ed=0),0>Fd&&(Fd=0),Sn=28*Ed+Fd);Jf=0;0!=a.D[z]&&(-2>a.D[z]?Jf=1:-2==a.D[z]?Jf=2:-1==a.D[z]?Jf=3:1==a.D[z]?Jf=4:2==a.D[z]?Jf=5:2Ig&&(Ig=10-Ig));Mc=126;cd=Tn;cd+=126*a.A[z];Mc*=7;cd+=Jf*Mc;Mc*=7;0!=Ig&&(cd+=Ig*Mc);Mc*=7;cd+=Sn*Mc;Mc*=783;cd+=a.C[z]*Mc;Lc[z]=nt(cd)}for(Se=0;!aH(a,Rb,Lc);){Jt=!1;for(z=1;z<=a.w;++z)Rb[z]!=Dd[z]&&(Dd[z]=Rb[z],Jt=!0);if(Jt){for(z=1;z<=a.w;++z){Lc[z]=dh;for(Ca=1;Ca<=a.C[z];++Ca)Lc[z]=rt(Lc[z],xk[Rb[a.J[z][Ca]]])}Se=0}else if(0a.L[z]&&(ee=a.K[z],a.K[z]=a.L[z],a.L[z]=ee,1==a.E[z]?a.E[z]=3:2==a.E[z]?a.E[z]=4:3==a.E[z]?a.E[z]=1:4==a.E[z]&&(a.E[z]=2));for(z=1;za.a[c])&&g!=Fb[c]){ob=!0;for(K=1;K<=wa;++K)if(v[K]==c&&u[K]==g||v[K]==\ng&&u[K]==c){ob=!1;break}ob&&(++wa,v[wa]=c,u[wa]=g)}}else o[++T]=g;if(0==T){if(Kc==a.w)break;c=n[$--]}else if(1==T)Fb[o[1]]=c,c=o[1],a.a[c]=++Kc;else{n[++$]=c;e=0;for(w=1;w<=T;++w)if(h=TG(a,o[w],c),!E[h]){e=o[w];break}if(0==e)for(w=1;w<=T;++w)if(h=TG(a,o[w],c),2==a.k[h]||3==a.k[h]){e=o[w];break}0==e&&(e=o[1]);Fb[e]=c;c=e;a.a[e]=++Kc}}Fb=S(a.w+1);b=S(a.w+1);sa=[];ce=[];f=Kc=$=0;for(w=1;w<=a.w;++w)if(1==a.a[w]){c=w;break}a:for(;;){0a.C[Na]||4la.C[xc[fd]]||3Lf[We]&&(Wn=ge,ge=We,We=Wn);Ak=ge;0==ge&&(Ak=We,Rt=!0);for(ed=1;ed<=la.C[fe];++ed)Nc=la.J[fe][ed],\nVe=TG(la,fe,Nc),1!=la.i[Ve]||5==la.k[Ve]||(0==Xe?Xe=Nc:Mf=Nc);0Lf[Mf]&&(Wn=Xe,Xe=Mf,Mf=Wn);Dk=Xe;0==Xe&&(Dk=Mf,St=!0);Bk=iH(la,TG(la,Nf,ge),Nf);Ck=iH(la,TG(la,Nf,We),Nf);pK=iH(la,TG(la,fe,Xe),fe);qK=iH(la,TG(la,fe,Mf),fe);1<(0>Bk+Ck?-(Bk+Ck):Bk+Ck)||0!=pK||0!=qK?kr(la.r,"Bad stereoinfo on allene !"):(Xn=la.M[xc[fd-1]]-la.M[fe],Yn=la.O[xc[fd-1]]-la.O[fe],Ek=Math.sqrt(Xn*Xn+Yn*Yn),0.001>Ek&&(Ek=0.001),0<(la.O[Dk]-la.O[xc[fd-1]])*(Xn/Ek)-(la.M[Dk]-la.M[xc[fd-1]])*(Yn/Ek)?dd[Oc]=1:dd[Oc]=\n-1,Rt&&(dd[Oc]*=-1),St&&(dd[Oc]*=-1),Ak==ge&&0>Bk&&(dd[Oc]*=-1),Ak==We&&0>Ck&&(dd[Oc]*=-1),Lf[Ak]>Lf[Dk]&&(dd[Oc]*=-1))}}else b:{var xb=a,gb=Na,Tt=mK,rK=Vh,sK=v,tK=u,eR=dR,Zn=Hf,$n=void 0,gd=void 0,Ut=void 0,Wh=void 0,Ha=void 0,Xh=void 0,Gd=void 0,Fk=void 0,he=void 0,Zb=void 0,ja=void 0,fa=void 0,Ye=void 0,ao=void 0,hd=void 0,H=void 0,bo=void 0,fa=S(4),ao=S(4),Gk=void 0,id=void 0,co=void 0,eo=void 0,Vt=void 0,Hk=void 0,Hk=-1;0Ha;++Ha)0>=fa[Ha]||($n=TG(xb,gb,fa[Ha]),ao[Ha]=iH(xb,$n,gb),0ao[Ha]?(++Gd,Wh=fa[Ha],Xh=fa[Ha]):Fk=fa[Ha]);he=Zb+Gd;H=S(4);hd=\n0;if(3==xb.C[gb]){if(1==Zb&&1==Gd||3==he&&0Ha;++Ha)$n=TG(xb,gb,ja[Ha]),gd[Ha]=iH(xb,$n,gb);if(4==he){if(0==Zb||0==Gd){kr(xb.r,\n"Error in C4 stereospecification !");break b}if(1==Zb||1==Gd)H[0]=ja[0],H[1]=ja[3],H[2]=ja[2],H[3]=ja[1],hd=gd[0];else{for(Ha=0;4>Ha;++Ha)-1==gd[Ha]&&(gd[Ha]=0);he=2}}else if(3==he)if(3==Zb||3==Gd)H[0]=ja[0],H[1]=ja[3],H[2]=ja[2],H[3]=ja[1],0Ha;++Ha)gd[Ha]==Ut&&(gd[Ha]=0);he=2}if(2==he)if(1==Zb&&1==Gd)ja[1]==Wh?(ja[1]=ja[2],ja[2]=ja[3]):ja[2]==Wh&&(ja[2]=ja[3]),H[0]=bo,H[1]=Wh,H[2]=ja[2],H[3]=ja[1],hd=1;else{if(gd[0]==gd[1]||gd[1]==gd[2]){kr(xb.r,\n"Error in C4 stereospecification ! 2/0r");break b}0!=gd[0]?(H[0]=ja[0],H[1]=ja[2],H[2]=ja[1],H[3]=ja[3]):(H[0]=ja[1],H[1]=ja[3],H[2]=ja[2],H[3]=ja[0]);1=hb.b[ib]&&(yc=!0,X=(UB(),$B)[hb.b[ib]]);\nyc&&(0!=hb.q[ib]?X=lc+hb.q[ib]+X:X=lc+X,1==Wt[ib]?X+=ub:-1==Wt[ib]&&(X+="@@"),1==hb.A[ib]?X+=Kb:1b&&--a.K[f],a.L[f]=d,d>b&&--a.L[f],a.i[f]=a.i[e],a.E[f]=a.E[e],a.e[f]=a.e[e],a.f[f]=a.f[e],a.j[f]=a.j[e]);a.x=f;for(e=b;eb&&--c,a.J[e][++d]=c);a.C[e]=d}e=1;a:for(;e<=a.B;++e)if(a.u[e][0]==b){for(f=e;fb&&--a.u[e][0]}}\nfunction GD(a,b){var c,d,e,f;c=a.K[b];d=a.L[b];for(e=b;ea.b[d]&&0==a.q[c]){for(b=1;b<=a.B;++b)if(a.u[b][0]==c)continue a;b=TG(a,c,d);1==a.i[b]&&(0==a.E[b]||!a.r.Yb)&&ED(a,c)}}}function cH(a){var b;b=a.b.length;a.J=HG(b,7);a.C=S(b);for(b=1;b<=a.w;++b)a.C[b]=0;for(b=1;b<=a.x;++b)6>a.C[a.K[b]]&&(a.J[a.K[b]][++a.C[a.K[b]]]=a.L[b]),6>a.C[a.L[b]]&&(a.J[a.L[b]][++a.C[a.L[b]]]=a.K[b])}\nfunction gH(a,b,c){var d,e,f,g,l,h,n,o,v;a.k=S(a.x+1);v=[];for(h=1;h<=a.w;++h){v[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.C[h];++d)if(c[TG(a,h,a.J[h][d])]){d=!0;break a}d=!1}if(d&&!(3a.u.length-1&&a.u.push([0,0]);a.u[a.B][0]=a.G;d=a.r.F;!b&&a.r.x&&(a.r.pb||++a.v,d=a.v);a.u[a.B][1]=d;return!0}function BD(a){var b;a.B=0;a.v=0;uE(a);for(b=1;b<=a.w;++b)a.G=b,aE(a,!1);a.G=0}\nfunction CD(a){var b,c;b=rC(a);c=a.r.K.b;a.r.G||(c=I(c-a.r.eb));return b.a<~~(c/2)-24?1:b.a>~~(c/2)+24?3:2}function lC(a,b){var c,d,e,f,g,l,h;c=rC(a);d=c.a;e=c.b;g=Math.sin(3.141592653589793*b/180);c=Math.cos(3.141592653589793*b/180);for(f=1;f<=a.w;++f)l=a.M[f]*c+a.O[f]*g,h=-a.M[f]*g+a.O[f]*c,a.M[f]=l,a.O[f]=h;c=rC(a);for(f=1;f<=a.w;++f)a.M[f]+=d-c.a,a.O[f]+=e-c.b}\nfunction rE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.x;++d)b=a.M[a.K[d]]-a.M[a.L[d]],c=a.O[a.K[d]]-a.O[a.L[d]],f+=Math.sqrt(b*b+c*c);0=e&&(d=e-48));18==a.b[b]&&(a.A[b]=d);d=0;if(0=e)))){for(;43==e;)++d,e=bG(c,g++);for(;45==e;)--d,e=bG(c,g++)}a.D[b]=d}}}function rD(a,b,c){var d,e;a.o=1;c&&(a.o=-1);b=new zB(b);try{for(;b.j=sB(b,b.a),b.jc||6a.C[c]&&2>a.C[d])a.E[b]=0,kr(a.r,"Stereomarking meaningless on this bond !");else switch(a.E[b]){case 0:a.C[d]<=a.C[c]?a.E[b]=1:a.E[b]=3;break;case 1:a.E[b]=2;break;case 2:2a.C[e]||2>a.C[f]||3c[f]&&(g=e,e=f,f=g);v=o=b=0;u=!1;for(n=1;n<=a.C[e];++n)g=a.J[e][n],g!=f&&(0==o?o=g:v=g);0c[v]&&(g=o,o=v,v=g);h=TG(a,e,o);0!=d[h]?b=o:1==a.i[h]&&5!=a.k[h]&&(b=o);0==b&&(h=TG(a,e,v),0!=d[h]?b=v:1==a.i[h]&&5!=a.k[h]&&(b=v));c[b]>c[e]&&(u=!0);l=v=o=0;for(n=1;n<=a.C[f];++n)g=a.J[f][n],g!=e&&(0==v?v=g:l=g);0n&&(n=0.001),g/=n,h/=n,v=(a.O[b]-a.O[e])*h-(a.M[b]-a.M[e])*g,w=(a.O[o]-a.O[e])*h-(a.M[o]-a.M[e])*g,2>(0>=v?0-v:v)||2>(0>=w?0-w:w))kr(a.r,"Not unique E/Z geometry !");else{l=TG(a,b,e);f=TG(a,o,f);o=1;if(0==d[l]){for(n=1;n<=a.C[b];++n)if(g=a.J[b][n],g!=e&&(h=TG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[l]=o}0==\nd[f]&&(0v&&0>w?d[f]=-d[l]:d[f]=d[l],u&&(d[f]=-d[f]))}}}function bH(a,b){var c,d,e;e=0;for(d=1;d<=a.C[b];++d)if(c=TG(a,b,a.J[b][d]),1==a.i[c])e+=1;else if(RD(a,c))e+=2;else if(3==a.i[c])e+=3;else if(9==a.i[c])return-1;return e}function iH(a,b,c){var d;d=a.E[b];return 1>d||4e?c.A[d]=3-e-c.D[d]:4==e?(c.D[d]=-1,c.A[d]=0):5e?0c.D[d]?c.A[d]=2-e-c.D[d]:c.A[d]=4-e:(c.D[d]=e-4,c.A[d]=4-e+c.D[d]);break;case 4:case 7:3>e?c.A[d]=3-e+c.D[d]:3==e?0>c.D[d]?(c.D[d]=0,c.A[d]=0):0c.D[d]?(c.D[d]=0,c.A[d]=0):0e?c.A[d]=2-e+c.D[d]:2==e?0>c.D[d]?(c.D[d]=0,c.A[d]=0):0c.A[d]&&(c.A[d]=0)}}}function wC(a){OG();QG(this);this.r=a;this.B=this.x=this.w=0}\nfunction qD(a,b){OG();var c,d,e,f,g,l,h,n;wC.call(this,a);d=j;h=mD(b);if(null!=h){n=new yB(b,h,!0);for(g=1;4>=g;++g)d=nD(n,h);l=oD(pD(gv(d.substr(0,3)),10)).a;c=oD(pD(gv(d.substr(3,3)),10)).a;for(g=1;g<=l;++g){cE(this);d=nD(n,h);this.M[g]=(new WF(TF(gv(d.substr(0,10))))).a;this.O[g]=-(new WF(TF(gv(d.substr(10,10))))).a;f=34;34>d.length&&(f=d.length);f=gv(d.substr(31,f-31));KD(this,g,f);62<=d.length&&(e=gv(d.substr(60,3)),0=e))){var o=void 0,o=JG(f);f=0f&&(f=0);this.q[g]=f}if(39<=d.length&&(e=gv(d.substr(37,2)),0=e))){d=0;switch(e){case 1:d=3;break;case 2:d=2;break;case 3:d=1;break;case 4:d=0;break;case 5:d=-1;break;case 6:d=-2;break;case 7:d=-3}this.D[g]=d}}for(g=1;g<=c;++g)mE(this),d=nD(n,h),this.K[g]=oD(pD(gv(d.substr(0,3)),10)).a,this.L[g]=oD(pD(gv(d.substr(3,3)),10)).a,l=oD(pD(gv(d.substr(6,\n3)),10)).a,1==l?this.i[g]=1:2==l?this.i[g]=2:3==l?this.i[g]=3:this.i[g]=9,f=0,11b.length)this.w=0;else{try{f=new xB(b);d=oD(pD(vB(f),10)).a;e=oD(pD(vB(f),10)).a;for(c=1;c<=d;++c)g=vB(f),cE(this),KD(this,this.w,g),this.M[c]=(new WF(TF(vB(f)))).a,this.O[c]=-(new WF(TF(vB(f)))).a;for(c=1;c<=e;++c)if(mE(this),this.K[c]=oD(pD(vB(f),10)).a,this.L[c]=oD(pD(vB(f),10)).a,this.i[c]=oD(pD(vB(f),10)).a,-1==this.i[c])this.i[c]=1,this.E[c]=1;else if(-2==\nthis.i[c])this.i[c]=1,this.E[c]=2;else if(-5==this.i[c])this.i[c]=2,this.E[c]=10;else if(11==this.i[c]||12==this.i[c]||13==this.i[c]||14==this.i[c])this.E[c]=this.i[c],this.i[c]=9;cH(this);rE(this);tC(this)}catch(l){l=Jm(l);if(D(l,81)){l.Vc();this.w=0;return}throw l;}eH(this);DD(this)}}\nfunction tD(a,b,c){OG();var d,e,f;wC.call(this,a);f=S(b.w+1);for(a=1;a<=b.w;++a)b.a[a]==c&&(cE(this),this.b[this.w]=b.b[a],this.M[this.w]=b.M[a],this.O[this.w]=b.O[a],this.D[this.w]=b.D[a],this.A[this.w]=b.A[a],this.q[this.w]=b.q[a],this.d[this.w]=b.d[a],this.c[this.w]=b.c[a],this.s[this.w]=b.s[a],f[a]=this.w);for(a=1;a<=b.x;++a)if(d=b.K[a],e=b.L[a],!(b.a[d]!=c&&b.a[e]!=c)&&!(b.a[d]!=c||b.a[e]!=c))mE(this),this.i[this.x]=b.i[a],this.E[this.x]=b.E[a],this.K[this.x]=f[d],this.L[this.x]=f[e],this.j[this.x]=\nb.j[a];for(a=1;a<=b.B;++a)d=b.u[a][0],d==c&&(++this.B,this.u[this.B][0]=f[d],this.u[this.B][1]=b.u[a][1]);this.o=b.o;DD(this);tC(this)}\nfunction OD(a,b,c){OG();var 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