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2:10<=t.f&&rF(g,LB);u=2*h;t=2*y;DF(g.a,Q(K(S((o+u)*(BF(),T)))),Q(K(S((r-t)*T))),Q(K(S((L+u)*T))),Q(K(S((O-t)*T))));DF(g.a,Q(K(S((o-u)*T))),Q(K(S((r+t)*T))),Q(K(S((L-u)*T))),Q(K(S((O+t)*T))));rF(g,GB);break;case 3:DF(g.a,Q(K(S(o*(BF(),T)))),Q(K(S(r*T))),Q(K(S(L*T))),Q(K(S(O*T))));l=3*h;m=3*y;DF(g.a,Q(K(S((o+l)*T))),Q(K(S((r-m)*T))),Q(K(S((L+l)*\nT))),Q(K(S((O-m)*T))));DF(g.a,Q(K(S((o-l)*T))),Q(K(S((r+m)*T))),Q(K(S((L-l)*T))),Q(K(S((O+m)*T))));break;case 9:case 0:for(m=0;10>m;++m)l=o-(o-L)/10*m,D=r-(r-O)/10*m,DF(g.a,Q(K(S(l*(BF(),T)))),Q(K(S(D*T))),Q(K(S(l*T))),Q(K(S(D*T))));VF(g,f.k.v);m=WF(f.k.w);t=t.d;l=Ed;null!=t&&(l=t);t=GC(f.k.w,l);t=(o+L)/2-t/2;O=(r+O)/2+~~(m/2)-1;rF(g,LB);XF(g.a,l,Q(K(S(t*(BF(),T)))),Q(K(S(O*T))));rF(g,GB);break;default:if(1==t.f||3==t.f)u=3*h,t=3*y,D=UF(3),j=UF(3),D[0]=L+u,j[0]=O-t,D[1]=o,j[1]=r,D[2]=L-u,j[2]=O+t,\nGF(g,D,j,3);else if(2==t.f||4==t.f){u=3*h;t=3*y;for(m=0;10>m;++m)l=o-(o-L)/10*m,D=r-(r-O)/10*m,j=m/10,DF(g.a,Q(K(S((l+u*j)*(BF(),T)))),Q(K(S((D-t*j)*T))),Q(K(S((l-u*j)*T))),Q(K(S((D+t*j)*T))))}else DF(g.a,Q(K(S(o*(BF(),T)))),Q(K(S(r*T))),Q(K(S(L*T))),Q(K(S(O*T))))}}y=UF(f.p+1);h=UF(f.p+1);for(s=1;s<=f.q;++s)l=f.c[s].i,m=f.c[s].j,o=f.b[l].q,r=f.b[m].q,++h[l],++h[m],y[l]=y[l]/h[l]+r/h[l],y[m]=y[m]/h[m]+o/h[m];VF(g,f.k.v);m=WF(f.k.w);L=UF(f.p+1);r=UF(f.p+1);o=C(YF,q,120,f.p+1,0);for(s=1;s<=f.p;++s)l=\nZF(f,s),(null==l||1>l.length)&&(l=gb),j=f.b[s],3==f.b[s].a&&0aG(y[s]-f.b[s].q)&&(u=!1),2aG(y[s]-f.b[s].q)&&(O=!0),t=l,D=n,f.k.oc&&(F=f.b[s].i,0y&&(y=1),h/=y,y=u/y,u=4*h,t=4*y,D=UF(5),j=UF(5),D[0]=f.b[l].q+u,D[1]=f.b[m].q+u,j[0]=f.b[l].r-t,j[1]=f.b[m].r-t,D[3]=f.b[l].q-u,D[2]=f.b[m].q-u,j[3]=f.b[l].r+t,j[2]=f.b[m].r+t,D[4]=D[0],j[4]=j[0],106!=f.k.k&&dG(g,D,j,5),106==f.k.k&&eG(f,f.c[f.w].i,f.c[f.w].j))){h=0;for(s=1;s<=f.p;++s)0~~(f.p/2))for(s=1;s<=f.p;++s)0e;++e)if(d=a.zb[e])0b&&(b=c);return b}\nfunction pG(a,b,c,d){var e=zE?350:170,f,g,h,j;qG(d);b=rG(a,b);c=rG(a,c);h=e;for(g=1;g<=a.Sb;++g){j=new sG(e);f=a.zb[g];for(var l=b,o=c,m=j,r=void 0,t=void 0,y=void 0,u=void 0,D=r=r=r=u=r=void 0,s=void 0,F=void 0,O=t=y=r=r=void 0,L=void 0,Z=void 0,D=0,F=m.a,s=1;s<=f.q;++s)r=tG(l,o,f.c[s].a,f.c[s].b),ry+F||(r=L*r+Z*u,0>r||(y=Math.sqrt(y),t=Math.sqrt(t),r/=y*t,1<=r||(r=1.5707963267948966-Math.acos(r),r=t*Math.cos(r),r*=r,r=a.yb||0>=a.ub)&&(!a.M&&(a.M=iB(a)),uG(a,a.M));b=new vG;b.b=a.yb;b.a=a.ub;return b}function fF(a){var b;b=eF(a);b.b/=a.xb;b.a/=a.xb;return b}\nfunction wG(a,b,c,d){var e,f;if(!b||xG(b)){if((e=0=e;++e)b=VG(h,d);e=AG(wD(nx(b.substr(0,3)),10)).a;g=AG(wD(nx(b.substr(3,3)),10)).a;VG(h,d);for(b=1;b<=e+g;++b){for(f=n;!(j=VG(h,d),null==j||I(j,"$MOL"));)f+=j+d;a.zb[++a.Sb]=new WG(a,f)}a.xb=1;bF(a,1,e,1,!1);bF(a,e+1,e+g,3,!1);d="readRXNFile"}else{(a.J||a.Vb)&&(a.dc=!1);a.ob=new WG(a,b);if(!a.ob||0==a.ob.p)return!a.ob&&(ht(a,"ERROR - problems in reading/processing MOL input"),\na.Ze(a.Ec.d)),!!a.ob;d=(a.dc||a.Fb)&&a.p||a.Mb;null!=a.t&&a.ob&&XG(a.ob,a.t,!0);null!=a.u&&a.ob&&XG(a.ob,a.u,!1);d||(a.Sb=0,a.xb=1);h=YG(a.ob);if(1>=h||a.J)a.zb[++a.Sb]=a.ob;else{a.Fb=!0;for(b=1;b<=h;++b)a.zb[++a.Sb]=new ZG(a,a.ob,b)}d?a.o=a.Sb:a.o=1;a.ob=a.zb[a.o];a.J?bF(a,1,1,0,!0):bF(a,1,h,0,!d);d=qj}$G(a);null!=d&&(GG(a.r,Od),a.r&&lF(Up(a.r,d),0,0,0),a.hc=!0);a.Ib=!0;c&&a.Ze(a.Ec.d);return!0}function ht(a,b){null==b&&(b=n);a.Gb=!0;a.X=b;a.cg("info: "+b)}\nfunction TF(a,b){var c;c=Math.round(b);100>c&&(!AE[c]&&(AE[c]=new jC(Qe,0,c)),!CE[c]&&kq(CE,c,wA(AE[c])),a.v=AE[c],a.w=CE[c])}function xG(a){var b;if(!a)return!1;b=a.pf();a=0!=(a.e&2);return b||a}function fG(a,b){return(a.mb+(a.Lb?1:0))*b}function KF(a,b){var c,d;d=-1;for(c=0;c=b)switch(a.Kb=!0,a.Hb=!0,ht(a,n),b){case 102:jF(a,!0);DG(a,102);CG(a,102);d=!0;break;case 110:a.Ib=!0;a.k=c;a.pb.a!=a.pb.b&&a.pb.a.b!=a.pb.b?a.q&&(++a.Sb,a.o=a.Sb,a.q=!1):ht(a,"No more undo");if(!(a.pb.a!=a.pb.b&&a.pb.a.b!=a.pb.b))break;aH(a,bH(a.pb));a.r&&lF(Up(a.r,wk),0,0,0);a.hc=!0;a.hc=!1;a.Ib=!0;break;case 111:a.k=c;if(a.pb.a.c)a.q&&(++a.Sb,a.o=a.Sb,a.q=!1);else{ht(a,"No more redo");break}if(!a.pb.a.c)break;e=a.pb;\nif(!e.a.c)throw new wx("Cannot redo. Index is out of range.");if(!e.a.c)throw new wx($e);e.a=e.a.c;aH(a,e.a.a);a.r&&lF(Up(a.r,sj),0,0,0);a.hc=!0;a.hc=!1;a.Ib=!0;break;case 214:wG(a,null,a.R.a,a.R.b);a.k=c;break;case 151:case 152:case 154:case 153:e=null;a.k=c;switch(b){case 152:e=cH(a.jc);break;case 151:e=dH(a.jc);break;case 154:e=a.jc;e.a=e.c;e=cH(e);break;case 153:e=a.jc,e.a=-1,e=dH(e)}null==e?ht(a,"No more molecules in SDF buffer"):(mF(a),a.Vb=!0,eH(a,e,!1),a.Vb=!1,I(a.X,n)&&(ht(a,"MOL n. "+(a.jc.a+\n1)+" of "+a.jc.c),d=!0,a.r&&lF(Up(a.r,"SDFstack"),0,0,0),a.hc=!0,a.hc=!1));break;case 101:oq(4,new fH(a));a.k=c;break;case 107:oq(2,new gH(a));break;case 114:oq(3,new hH(a));a.k=c;break;case 103:a.Mb=!0;a.k=c;break;case 105:a.A&&a.Bb&&(a.Bb=!1,iH(a.ob),a.Ib=!0,a.r&&lF(Up(a.r,xg),0,0,0),d=a.hc=!0,a.k=c);a.I=1;break;case 109:a.k=c;e=jH(a.ob);if(2==e){ht(a,"Copying the agent not possible !");break}d=dF(a.ob);a.Ib=!0;a.ob=new HE(a.ob);d=Vu((a.M.b-a.mb)/2-d.a);for(e=1;e<=a.ob.p;++e)hF(a.ob.b[e],2*d/a.xb,\n0/a.xb);a.zb[++a.Sb]=a.ob;a.o=a.Sb;a.r&&lF(Up(a.r,"reactionCopy"),0,0,0);d=a.hc=!0;DG(a,109);CG(a,109);break;case 104:d=IE(a);break;case 213:a.k=c;if(!a.S){var f,g,h,j,l;l=new wC;for(f=a.U,g=0,h=f.length;g=b&&(a.n=33+(b-1301)),0=a.k)a.cb=2,oH(a.ob),d=!0,XE(a,jg,a.o,0,a.ob.w);else if(202==a.k||203==a.k||204==a.k)if(0=g;++g){f=0;for(c=1;c<=a.Sb;++c)jH(a.zb[c])==g&&(h[g][++f]=c);h[g][0]=f}e+=Ka;e+=rH(h[1][0],3)+rH(h[3][0],3)+ca;for(c=1;c<=h[1][0];++c)e+=Ha+sH(a.zb[h[1][c]],d,b);for(c=1;c<=h[3][0];++c)e+=Ha+sH(a.zb[h[3][c]],d,b)}else{1f&&(f=e.b[b].r),e.b[b].qb;++b)kq(g.b,g.c++,null),kq(f.b,f.c++,null);for(b=1;b<=e.p;++b)j=e.b[b].b,null==j||0==j.length||(I(j,eg)?Am(c,new pB(b)):0==j.indexOf("mix")?(j=wD(ox(j,3),10),l=null,f.c>j&&(l=($B(j,f.c),f.b[j])),null==l?h=new Gm:h=l,Am(h,new pB(b)),fC(f,j,h)):0==j.indexOf(Xi)&&(j=wD(ox(j,2),10),l=null,g.c>j&&(l=\n($B(j,g.c),g.b[j])),null==l?h=new Gm:h=l,Am(h,new pB(b)),fC(g,j,h)));d+=xH(nf,c);if(0a.M.a-Q(K(S(a.mb*a.nb))))return!1;var b=a.Cc,f=a.Dc,g,h,j,l;l=0;if(0>b||0>f||f>a.ub||b>a.yb)b=0;else if(1==a.Sb)b=a.o;else{b=rG(a,b);f=rG(a,f);j=1.7976931348623157E308;for(h=1;h<=a.Sb;++h){g=a.zb[h];for(var o=void 0,m=void 0,r=void 0,m=1.7976931348623157E308,o=1;o<=g.p;++o)r=tG(b,f,g.b[o].q,g.b[o].r),r=a.k)a.cb=2,oH(a.ob),KE(a,ig,a.ob.v);else if(230==a.k)a.cb=3,KE(a,kg,a.ob.v);\nelse if(233<=a.k&&262>a.k)BH(a.ob,!1),KE(a,hg,a.ob.v),a.cb=3;else if(107==a.k){if(a.bc.b)return!0;nH(a.ob,a.ob.v,Uq(a.bc.e.Tc.a.pb,yk));a.ob.j=!0;KE(a,"addAtomQuery",a.ob.v)}else if(105==a.k)(c=CH(a.ob))?KE(a,"markAtom",a.ob.v):KE(a,"unMarkAtom",a.ob.v);else if(113!=a.k)if(300c.length&&(c=Sf),nH(a.ob,a.ob.v,c)),KE(a,Kj+a.n,a.ob.v)}else e=!1}else if(0<\na.ob.w)if(a.eb.c=a.o,104==a.k)IE(a);else if(106==a.k){c=a.ob;d=a.ob.w;if(0d&&(d=b);if(0==d)break;JE(c,d);c.a[d]=0}ME(a.ob);XE(a,"delBondGroup",a.o,0,a.ob.w);a.ob.w=0}else if(201==a.k)DH(a.ob,a.ob.w),XE(a,"setBondStereo",a.o,0,a.ob.w);else if(202==a.k||205==a.k)1==a.ob.c[a.ob.w].c&&0==a.ob.c[a.ob.w].f?(a.ob.c[a.ob.w].c=2,XE(a,Lj,a.o,0,a.ob.w)):(a.ob.c[a.ob.w].c=1,a.ob.c[a.ob.w].f=\n0,XE(a,Mj,a.o,0,a.ob.w)),a.ob.c[a.ob.w].f=0;else if(203==a.k)a.ob.c[a.ob.w].c=2,a.ob.c[a.ob.w].f=0,ME(a.ob),XE(a,Lj,a.o,0,a.ob.w);else if(204==a.k)a.ob.c[a.ob.w].c=3,a.ob.c[a.ob.w].f=0,ME(a.ob),XE(a,Nj,a.o,0,a.ob.w);else if(206<=a.k&&229>=a.k)a.cb=2,oH(a.ob),XE(a,jg,a.o,0,a.ob.w),ME(a.ob);else if(107==a.k){if(!a.bc.b)return!0;c=Uq(a.bc.e.Tc.a.pb,yk);a.ob.c[a.ob.w].c=9;a.ob.c[a.ob.w].d=c;XE(a,"setQueryBond",a.o,0,a.ob.w)}else 105==a.k?(c=a.ob,b=a.ob.w,c.k.gb=!0,c.k.sc?(c.i=-1,d=c.c[b].i,b=c.c[b].j,\nf=c.b[d].c,h=c.b[b].c,j=4,f==h&&0=a.k)return!1;++a.Sb;a.o=a.Sb;a.zb[a.Sb]=new kF(a);a.ob=a.zb[a.Sb];a.eb.c=a.o;202<=a.k&&204>=a.k||205==a.k?(EH(a.ob,null),a.ob.q=0,FH(a.ob,1,c/a.xb,d/a.xb),a.ob.v=1,a.ob.x=1,a.cb=1,b=a.ob,pH(b,b.v,0),205==a.k?(FH(a.ob,2,(c+21.65)/a.xb,(d-12.5)/a.xb),a.ob.e[0]=1,a.ob.e[1]=2,a.ob.r=1,XE(a,"addChain",a.o,0,a.ob.w)):XE(a,\ngg,a.o,0,a.ob.w)):206<=a.k&&229>=a.k?(a.ob.z=rG(a,c),a.ob.A=rG(a,d),a.cb=2,oH(a.ob),a.r&&lF(Up(a.r,ig),0,0,0),a.hc=!0):300c.length&&(c=Sf),nH(a.ob,1,c)),KE(a,"addAtom",a.ob.v)):230==a.k?(PG(a,null,!0),a.r&&lF(Up(a.r,kg),0,0,0),a.hc=!0):233<=a.k&&262>a.k?(EH(a.ob,null),a.ob.q=0,FH(a.ob,1,c/a.xb,d/a.xb),a.ob.v=1,BH(a.ob,!0),a.r&&lF(Up(a.r,hg),0,0,0),a.hc=!0):hD()}else e=!1;e&&GH(a)}return a.Ab=\ne}\nfunction HH(a,b,c,d){var e,f,g,h;hD();if(!a.Db||IH(b))return!0;a.Gb=!1;c-=Q(K(S(fG(a,a.nb))));d-=Q(K(S(gG(a,a.nb))));f=rG(a,c-a.Cc);g=rG(a,d-a.Dc);e=rG(a,c);h=rG(a,d);if(2==a.cb||3==a.cb||9==a.cb)return!0;if(1==a.cb){f=!1;a.zb[a.eb.c].v=0;--a.ob.p;g=c;var b=d,j=a.Nb;0>g||0>b||b>a.ub||g>a.yb?qG(j):pG(a,g,b,j);++a.ob.p;if(0g&&(g=1);b/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);m=e-f.b[l].q;r=h-f.b[l].r;l=-g/2+m*j+r*b;b=r*j-m*b;if(0>l)if(1f.b[2].r-f.b[1].r&&0h-f.b[1].r&&(f.b[2].r=f.b[1].r-g/2),0>f.b[2].q-f.b[1].q&&0e-f.b[1].q&&(f.b[2].q=f.b[1].q-0.866*g);else{if(2==f.b[f.e[0]].j&&(o=f.b[f.e[0]].p[1],o==f.e[1]&&(o=f.b[f.e[0]].p[2]),j=f.b[f.e[0]].q-f.b[o].q,b=f.b[f.e[0]].r-f.b[o].r,g=Math.sqrt(j*j+b*b),1>g&&(g=1),b/=g,j/=g,m=e-f.b[o].q,r=h-f.b[o].r,e=r*j-m*b,m=f.b[f.e[1]].q-f.b[o].q,r=f.b[f.e[1]].r-f.b[o].r,h=r*j-m*b,0h||0>e&&0=b?0-b:b)>e){++f.r;if(100g&&(g=1),FH(f,f.p,f.b[f.x].q+25*(j/g),f.b[f.x].r+25*(b/g))}a.B=!0}else if(113==a.k&&0c||0>d||d>a.ub||c>a.yb)&&5!=a.cb))e=fF(a),h=a.ob,j=dF(h),b=j.a,j=j.b,0>f&&be.b||0>g&&je.a||MH(h,f,g),a.cb=5;PE(a,!1);a.Ib=!0;mG(a);a.Cc=c;a.Dc=d;return!0}\nfunction BG(a,b,c,d){var e,f;if(!a.J||a.Vf().a||a.Wf().a||a.K)if(f=!1,e=LF(a,c,d),e!=a.Cb&&(f|=DG(a,a.Cb),f|=CG(a,e),a.Cb=e),!xG(b)){c-=Q(K(S(fG(a,a.nb))));d-=Q(K(S(gG(a,a.nb))));b=c;c=a.Nb;0>b||0>d||d>a.ub||b>a.yb?qG(c):pG(a,b,d,c);113==e&&0d.b[e].j&&(SH(d,null),b=d.e[d.r-1],d.c[d.q].i=e,d.c[d.q].j=b,TH(d.b[e],b),TH(d.b[e],b)),JE(d,d.p)),d.u=!1,a.hc=!0;else if(0!=a.eb.c&&a.o!=a.eb.c){JE(a.ob,a.ob.p);b=a.ob.x;c=a.eb.a+a.ob.p;e=a.zb[a.eb.c];d=new tH(a,z(UH,q,119,[null,a.ob,e]),2);d.b[0]=new VH;WH(d,b,c,1);b=C(UH,\nq,119,a.zb.length,0);for(f=0,c=0;fd.c[b].c?(++d.c[b].c,d.c[b].f=0):ht(d.k,"Maximum allowed bond order is 3 !")):6==d.b[e].j?(--d.q,YH(d,d.x),ht(d.k,"Not possible connection !")):(d.c[d.q].j=e,YH(d,d.x),b=d.x,TH(d.b[e],b),TH(d.b[b],e),ZH(d.c[d.q],d.b)));iF(a.ob);a.B&&(d=a.pb,d.a!=d.b&&d.a.b!=d.b&&(e=d.a.c,bH(d),d.a.c=e),\nXE(a,gg,a.o,0,a.ob.w),a.B=!1);d=!0}else 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ab=m,qc=Lb,Id=Wb,Jd=Mb,Kd=da,Ob=Fb,gd=oa,Bd=Ta,ke=void 0,Cd=void 0,Yd=void 0,rc=void 0,bb=void 0,vc=void 0,pb=void 0,Ue=void 0,Ld=void 0,Rc=void 0,Pa=void 0,Oa=void 0,Sc=void 0,$b=void 0,Tc=void 0,aa=void 0,Zd=void 0,Oa=UF(4),$b=UF(4),Dd=void 0,Md=void 0,le=void 0,Ve=void 0,Vf=void 0,mf=void 0,\nmf=-1;0bb;++bb)0>=Oa[bb]||(ke=XH(ab,qc,Oa[bb]),$b[bb]=lI(ab,ke,qc),0<$b[bb]?\n(++Rc,Zd=Oa[bb],vc=Oa[bb]):0>$b[bb]?(++pb,rc=Oa[bb],vc=Oa[bb]):Ue=Oa[bb]);Ld=Rc+pb;aa=UF(4);Tc=0;if(3==ab.b[qc].j){if(1==Rc&&1==pb||3==Ld&&0bb;++bb)ke=XH(ab,qc,Pa[bb]),Cd[bb]=lI(ab,ke,qc);if(4==Ld){if(0==Rc||0==pb){ht(ab.k,"Error in C4 stereospecification !");break c}if(1==Rc||1==pb)aa[0]=Pa[0],aa[1]=Pa[3],aa[2]=Pa[2],aa[3]=Pa[1],Tc=Cd[0];else{for(bb=0;4>bb;++bb)-1==Cd[bb]&&(Cd[bb]=0);Ld=2}}else if(3==Ld)if(3==Rc||3==pb)aa[0]=Pa[0],aa[1]=Pa[3],aa[2]=Pa[2],aa[3]=Pa[1],0bb;++bb)Cd[bb]==Yd&&(Cd[bb]=0);Ld=2}if(2==Ld)if(1==Rc&&1==pb)Pa[1]==rc?(Pa[1]=Pa[2],Pa[2]=\nPa[3]):Pa[2]==rc&&(Pa[2]=Pa[3]),aa[0]=Zd,aa[1]=rc,aa[2]=Pa[2],aa[3]=Pa[1],Tc=1;else{if(Cd[0]==Cd[1]||Cd[1]==Cd[2]){ht(ab.k,"Error in C4 stereospecification ! 2/0r");break c}0!=Cd[0]?(aa[0]=Pa[0],aa[1]=Pa[2],aa[2]=Pa[1],aa[3]=Pa[3]):(aa[0]=Pa[1],aa[1]=Pa[3],aa[2]=Pa[2],aa[3]=Pa[0]);1=Ye&&(nd=!0,za=(qE(),xE)[Ye]);nd&&(0!=fe?za=Uf+fe+za:za=Uf+za,1==td[We]?za+=Fd:-1==td[We]&&(za+="@@"),1==Ff?za+=Pe:1me?-me:me)&&(za+=0>me?-me:me)),og&&(za+=dd+Jg),za+=bg);xp(Xe.a,za);for(J=1;J<=ya;++J)if(da[J]==u||Fb[J]==u)D=Fb[J],D==u&&(D=da[J]),L[u]",!0);j=-1c;++c)(d=b.d[c])?a.zb[c]=new HE(d):a.zb[c]=null;0b||b>a.Sb?(ht(a,"ERROR - invalid mol index: "+b),a.Ze(a.Ec.d),null):a.zb[b]}function $G(a){var b,c,d;b=YE(a);for(d=1;d<=a.Sb;++d)c=a.zb[d],c.o=b}function uI(a,b){b!=a.nb&&(a.nb=b,a.fg(),a.Ze(a.Ec.d))}function vI(a,b){var c,d,e;if(b!=a.xb){c=fF(a);a.xb=b;d=fF(a);e=Q(K(S((d.b-d.c)/2-(c.b-c.c)/2)));d=Q(K(S((d.a-d.d)/2-(c.a-c.d)/2)));for(c=1;c<=a.Sb;++c)MH(a.zb[c],e,d),iF(a.zb[c]);a.Ib=!0;a.Ze(a.Ec.d)}}\nfunction aF(a,b){var c;c=-1;I(b,"Select substituent")?(c=202,b=n):I(b,Bb)?c=235:I(b,Cb)?c=240:I(b,zb)?c=260:I(b,Qb)?c=261:I(b,Yb)?c=241:I(b,Jb)?c=233:I(b,Ib)?c=236:I(b,Hb)?c=237:I(b,Xb)?c=234:I(b,Sb)?c=243:I(b,ac)?c=252:I(b,Rb)?c=244:I(b,dc)?c=239:I(b,"-PO3H2")?c=251:I(b,yb)?c=242:I(b,wb)?c=245:I(b,xb)&&(c=238);0=a.mb-1)for(g=f.b.b;j>=a.mb-1&&1=a.k&&(a.k=213);for(c=1;14>=c;++c)qF(a,b,c,1),qF(a,b,c,2);a.k=d;hG(a.Ec,a.wc.a,0,0)}var f;if(a.Hb){QF(a.fb.b.a,a.nb/T);b=a.fb.b;d=a.mb+(a.Lb?1:0);c=(a.M.a-Q(K(S(gG(a,a.nb)))))/a.nb;f=c-a.mb;rF(b,sE);AF(b.a,Q(K(S(0*(BF(),T)))),Q(K(S(0*T))),Q(K(S(d*T))),Q(K(S(c*\nT))));a.Lb?(rF(b,(zB(),EB)),e=MF*(a.mb+(a.Lb?1:0))+3,f>e&&(CF(b,0,e,a.mb-1,e),DF(b.a,Q(K(S(0*T))),Q(K(S(e*T))),Q(K(S(0*T))),Q(K(S((c-1)*T)))),CF(b,a.mb-1,e,a.mb-1,f),CF(b,a.mb-1,f,d,f))):(rF(b,tE),DF(b.a,Q(K(S(0*T))),Q(K(S(0*T))),Q(K(S(0*T))),Q(K(S((c-1)*T)))),CF(b,0,MF*a.mb,c-1,MF*a.mb),rF(b,QB(sE)),DF(b.a,Q(K(S((d-1)*T))),Q(K(S(0*T))),Q(K(S((d-1)*T))),Q(K(S((f+1)*T)))));DF(b.a,Q(K(S(0*T))),Q(K(S((c-1)*T))),Q(K(S(d*T))),Q(K(S((c-1)*T))));for(c=3;c<=MF+2;++c)qF(a,b,1,c);b=Q(K(S(gG(a,a.nb))));hG(a.Ec,\na.fb.a,0,b)}a.Jb&&(QF(a.fc.b.a,a.nb/T),d=a.fc.b,c=a.Lb?1:3,b=(a.M.a-Q(K(S(gG(a,a.nb))))-Q(K(S(a.mb*a.nb))))/a.nb,a.Lb?(rF(d,(zB(),EB)),AF(d.a,Q(K(S(0*(BF(),T)))),Q(K(S(0*T))),Q(K(S(c*T))),Q(K(S(b*T))))):(rF(d,QB(sE)),DF(d.a,Q(K(S((c-1)*(BF(),T)))),Q(K(S(0*T))),Q(K(S((c-1)*T))),Q(K(S(b*T)))),rF(d,sE),DF(d.a,Q(K(S((c-2)*T))),Q(K(S(0*T))),Q(K(S((c-2)*T))),Q(K(S(b*T)))),rF(d,tE),DF(d.a,Q(K(S((c-3)*T))),Q(K(S(0*T))),Q(K(S((c-3)*T))),Q(K(S(b*T))))),b=a.M.b-Q(K(S((a.Lb?1:3)*a.nb))),c=Q(K(S(gG(a,a.nb)))),\nhG(a.Ec,a.fc.a,b,c))}}function 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c,d;0==b&&(b=a.p);for(c=a.p;c>a.p-b;--c)d=KH(a,c,1,a.p),0!=d&&hF(a.b[c],6,6)}\nfunction XH(a,b,c){var d,e,f;for(e=1;e<=a.q;++e)if(d=a.c[e],f=d.i,d=d.j,f==b&&d==c||f==c&&d==b)return e;return 0}function yG(a){var b;for(b=1;b<=a.q;++b)if(1==a.c[b].c&&0=c||0>=d?a.s=!0:(b=dF(a),c=c/2-b.a,b=d/2-b.b,a.k.Ob||MH(a,c,b),iF(a))}\nfunction kH(a,b,c){var d,e,f;if(1==c)return a.b[b].n+=1,!0;if(-1==c)return a.b[b].n+=-1,!0;e=a.b[b].n;f=a.b[b].i;d=a.b[b].o;-1==d&&0==c&&(0==a.b[b].n?a.b[b].n=1:1==a.b[b].n?a.b[b].n=-1:-1==a.b[b].n&&(a.b[b].n=0));switch(a.b[b].a){case 1:0==d&&(0==a.b[b].n?a.b[b].n=1:1==a.b[b].n?a.b[b].n=-1:a.b[b].n=0);break;case 2:2d&&(0==\na.b[b].n?a.b[b].n=-1:-1==a.b[b].n?a.b[b].n=1:1==a.b[b].n&&(a.b[b].n=0));break;case 4:case 7:3d&&0==a.b[b].n?a.b[b].n=1:3>d&&1==a.b[b].n?a.b[b].n=-1:3>d&&-1==a.b[b].n&&(a.b[b].n=0);break;case 5:case 8:case 13:2d&&0==a.b[b].n?a.b[b].n=-1:\n2>d&&-1==a.b[b].n?a.b[b].n=1:2>d&&1==a.b[b].n&&(a.b[b].n=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.b[b].n?a.b[b].n=-1:0==d&&-1==a.b[b].n?a.b[b].n=0:ht(a.k,"Charge change not possible on the halogen !");break;case 32:ht(a.k,"Use X button to change charge on the X atom !")}if(0e&&eb?e=2:0>a&&0>b?e=3:0>a&&0<=b&&(e=4);0<=c&&0<=d?f=1:0<=c&&0>d?f=2:0>c&&0>d?f=3:0>c&&0<=d&&(f=4);if(ef)return-1;switch(e){case 1:case 4:return ac?1:-1}return 0}function iI(a){$L(a);iF(a);jI(a)}\nfunction dF(a){var b,c,d,e,f,g;b=new jL;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.p;++c)a.b[c].qd&&(d=a.b[c].q),a.b[c].re&&(e=a.b[c].r);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 XL(a,b,c){var d,e;e=0;for(d=1;d<=a.p;++d)d>=b&&d<=c||0!=KH(a,d,b,c)&&++e;return e}function WH(a,b,c,d){var e;e=SH(a,null);TH(a.b[b],c);TH(a.b[c],b);e.i=b;e.j=c;ZH(e,a.b);e.c=d;return e}\nfunction EH(a,b){++a.p;b?a.b[a.p]=bL(b):a.b[a.p]=new VH;return a.b[a.p]}function $F(a,b,c,d,e,f){var g;g=a.b[b].q-c/2;f||(g-=d-c);a=a.b[b].r-~~(e/2);return new aM(g-1-2,a-2,d+1+4,e+4)}function SH(a,b){var c;++a.q;c=new hL;b&&iL(c,b);return a.c[a.q]=c}\nfunction sH(a,b,c){var d,e,f,g,h,c=uH(a,b,c,!1);e=-1.7976931348623157E308;d=1.7976931348623157E308;for(b=1;b<=a.p;++b)a.b[b].r>e&&(e=a.b[b].r),a.b[b].qa.b[b].n?f=4-a.b[b].n:0>a.b[b].n&&-4=g&&(h=g)),\ng=rH(h,2)+rH(f,3)+" 0 0 0 0 0 0 0",f=cI(a,b),g+=rH(f,3),c+=g+ja+(qE(),ca);for(b=1;b<=a.q;++b)d=a.c[b],g=e=d.c,1==a.c[b].c?g=1:2==a.c[b].c&&(g=2),f=rH(d.i,3)+rH(d.j,3),h=0,1==e&&1==d.f?h=1:1==e&&2==d.f&&(h=6),1==e&&3==d.f&&(h=1,f=rH(d.j,3)+rH(d.i,3)),1==e&&4==d.f&&(h=6,f=rH(d.j,3)+rH(d.i,3)),c+=f+rH(g,3)+rH(h,3)+ka+(qE(),ca);for(b=1;b<=a.p;++b)0!=a.b[b].n&&(c+="M CHG 1"+rH(b,4)+rH(a.b[b].n,4)+(qE(),ca)),0!=a.b[b].d&&(c+="M ISO 1"+rH(b,4)+rH(a.b[b].d,4)+(qE(),ca));return c+=hf+(qE(),ca)}\nfunction JE(a,b){var c,d,e,f,g,h,j;g=j=0;for(h=1;h<=a.q;++h)e=a.c[h],c=e.i,d=e.j,c!=b&&d!=b?(++j,f=a.c[j],iL(f,e),f.i=c,c>b&&--f.i,f.j=d,d>b&&--f.j):g+=e.c;a.q=j;for(h=b;hb&&--c,a.b[h].p[++d]=c);a.b[h].j=d}}\nfunction LE(a,b){var c,d,e,f;c=a.c[b].i;d=a.c[b].j;for(e=b;ea.b[b].a&&0==a.b[d].d){if(0!=(-99199!=a.b[d].f?a.b[d].f:0))continue a;b=XH(a,d,b);if(1==a.c[b].c&&(0==a.c[b].f||!a.k.tc))JE(a,d),c=!0}return c}function bM(a,b){var c,d,e,f,g;g=z(A,v,-1,[0,0]);for(e=1,f=0;e<=a.b[b].j;++e)c=a.b[b].p[e],d=XH(a,b,c),2!=a.c[d].c&&(g[f++]=c);return g}\nfunction $L(a){var b,c,d;for(d=1;d<=a.p;++d)a.b[d].j=0;for(d=1;d<=a.q;++d)b=a.c[d].i,c=a.c[d].j,TH(a.b[b],c),TH(a.b[c],b)}\nfunction fI(a,b,c){var d,e,f,g,h,j,l,o,m;a.d=UF(a.q+1);m=[];for(j=1;j<=a.p;++j){m[j]=!1;b[j]=!1;a:{d=void 0;for(d=1;d<=a.b[j].j;++d)if(c[XH(a,j,a.b[j].p[d])]){d=!0;break a}d=!1}if(d&&!(3d&&(d=c);return d}\nfunction ZF(a,b){var c;c=(qE(),xE)[a.b[b].a];32==a.b[b].a&&(c=a.b[b].e);return c}function YH(a,b){a.b[b].j+=-1}function eG(a,b,c){var d,e,f,g,h;h=1;a.a=UF(a.p+1);for(e=a.a[b]=1;e<=a.b[b].j;++e)d=a.b[b].p[e],d!=c&&(a.a[d]=++h);for(g=!1;;){for(d=1;d<=a.p;++d){g=!1;if(0~~(c/2)+24?3:2}function SE(a,b){var c,d,e,f,g,h,j;c=dF(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.p;++f)h=a.b[f].q*c+a.b[f].r*g,j=-a.b[f].q*g+a.b[f].r*c,JH(a.b[f],h,j);c=dF(a);MH(a,d-c.a,e-c.b)}\nfunction aI(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.q;++d)b=a.b[a.c[d].i].q-a.b[a.c[d].j].q,c=a.b[a.c[d].i].r-a.b[a.c[d].j].r,f+=Math.sqrt(b*b+c*c);0=g;++g)if(I(f,(qE(),xE)[g])){f=g;break b}f=32}mH(a,b,f);32==a.b[b].a&&(a.b[b].e=d);c+=\nfa;d=0;0=e&&(d=e-48));32==a.b[b].a&&(a.b[b].i=d)}}}function XG(a,b,c){var d,e;a.i=1;c&&(a.i=-1);b=new QD(b);try{for(;b.j=JD(b,b.a),b.jc||6a.b[c].j&&2>a.b[d].j)e.f=0,ht(a.k,"Stereomarking meaningless on this bond !");else switch(e.f){case 0:a.b[d].j<=a.b[c].j?e.f=1:e.f=3;break;case 1:e.f=2;break;case 2:2h||3c[b]&&(j=f,f=b,b=j);j=bM(a,f);h=j[0];l=j[1];e=0;o=!1;0c[l]&&(j=h,h=l,l=j);j=XH(a,f,h);0!=d[j]?e=h:1==a.c[j].c&&5!=a.d[j]&&(e=h);0==e&&0c[f]&&(o=!0);j=bM(a,b);l=j[0];g=j[1];h=0;0g&&(g=0.001),j/=g,g=l/g,l=(a.b[e].r-a.b[f].r)*g-(a.b[e].q-a.b[f].q)*j,t=(a.b[h].r-a.b[f].r)*g-(a.b[h].q-a.b[f].q)*j,2>(0>=l?0-l:l)||2>(0>=t?0-t:t))ht(a.k,"Not unique E/Z geometry !");else{g=\nXH(a,e,f);h=XH(a,h,b);r=1;if(0==d[g]){for(m=1;m<=a.b[e].j;++m)if(b=a.b[e].p[m],b!=f&&(j=XH(a,e,b),0!=d[j])){c[b]>c[e]?r=-d[j]:r=d[j];break}d[g]=r}0==d[h]&&(0l&&0>t?d[h]=-d[g]:d[h]=d[g],o&&(d[h]=-d[h]))}}}function lI(a,b,c){var d;d=a.c[b].f;return 1>d||4g?e.i=3-g-c.b[d].n:4==g?(c.b[d].n=-1,e.i=0):5g?0c.b[d].n?e.i=2-g-c.b[d].n:e.i=4-g:(c.b[d].n=g-4,e.i=4-g+c.b[d].n);break;case 4:case 7:3>g?e.i=3-g+c.b[d].n:3==g?0>c.b[d].n?(c.b[d].n=0,e.i=0):0c.b[d].n?(c.b[d].n=0,e.i=0):0g?e.i=2-g+c.b[d].n:2==g?0>c.b[d].n?(c.b[d].n=0,e.i=0):0f;)if(0e.i&&(e.i=0)}}}function kF(a){PL(this);this.b[0]=new VH;this.t=this.q=this.p=0;this.k=a}\nfunction WG(a,b){var c,d,e,f,g,h,j,l,o;kF.call(this,a);if(null!=b&&(f=n,l=UG(b),null!=l)){o=new PD(b,l,!0);for(g=1;4>=g;++g)f=VG(o,l);e=AG(wD(nx(f.substr(0,3)),10)).a;j=AG(wD(nx(f.substr(3,3)),10)).a;g=0;try{g=AG(wD(nx(f.substr(14,1)),10)).a}catch(m){if(m=vq(m),!H(m,96))throw m;}TE(this,(UE(),1==g?VE:WE));for(g=1;g<=e;++g){d=EH(this,null);f=VG(o,l);d.q=(new $J(XJ(nx(f.substr(0,10))))).a;d.r=-(new $J(XJ(nx(f.substr(10,10))))).a;d=34;34>f.length&&(d=f.length);d=nx(f.substr(31,d-31));nH(this,g,d);62<=\nf.length&&(h=nx(f.substr(60,3)),0=h))){var r=void 0,r=dL(d);d=0d&&(d=0);this.b[g].d=d}if(39<=f.length&&(h=nx(f.substr(37,2)),0=h))){f=0;switch(h){case 1:f=3;break;case 2:f=2;break;case 3:f=1;break;case 4:f=0;break;case 5:f=-1;break;case 6:f=-2;break;case 7:f=-3}this.b[g].n=f}}for(g=1;g<=j;++g)e=SH(this,null),f=\nVG(o,l),e.i=AG(wD(nx(f.substr(0,3)),10)).a,e.j=AG(wD(nx(f.substr(3,3)),10)).a,d=AG(wD(nx(f.substr(6,3)),10)).a,1==d?c=1:2==d?c=2:3==d?c=3:c=9,h=0,11b.length)this.p=0;else{try{j=new OD(b);g=AG(wD(MD(j),10)).a;h=AG(wD(MD(j),10)).a;for(f=1;f<=g;++f)o=MD(j),c=(m=EH(this,null),nH(this,this.p,o),m),c.q=(new $J(XJ(MD(j)))).a,c.r=-(new $J(XJ(MD(j)))).a;for(f=1;f<=h;++f){d=SH(this,null);d.i=AG(wD(MD(j),10)).a;d.j=AG(wD(MD(j),10)).a;e=AG(wD(MD(j),10)).a;l=0;if(-1==e)l=e=1;else if(-2==e)e=1,l=2;else if(-5==e)e=2,l=10;else if(11==\ne||12==e||13==e||14==e)l=e,e=9;d.c=e;d.f=l}$L(this);aI(this);gF(this)}catch(r){r=vq(r);if(H(r,96)){r.yd();this.p=0;return}throw r;}a&&!a.bb&&$E(this);iI(this)}}function ZG(a,b,c){var d,e,f,g;kF.call(this,a);g=UF(b.p+1);for(e=1;e<=b.p;++e)b.a[e]==c&&(EH(this,b.b[e]),g[e]=this.p);for(e=1;e<=b.q;++e)if(a=b.c[e].i,d=b.c[e].j,!(b.a[a]!=c&&b.a[d]!=c)&&!(b.a[a]!=c||b.a[d]!=c))f=SH(this,b.c[e]),f.i=g[a],f.j=g[d];this.i=b.i;$L(this)}\nfunction cM(a,b,c){var d,e,f;kF.call(this,a);f=UF(b.p+1);for(d=1;d<=b.p;++d)b.b[d].k==c&&(EH(this,b.b[d]),f[d]=this.p);for(d=1;d<=b.q;++d)a=b.c[d],a.e==c&&(e=SH(this,a),e.i=f[a.i],e.j=f[a.j]);TE(this,b.f);this.i=b.i;$L(this)}\nfunction tH(a,b,c){var d,e,f,g;kF.call(this,a);for(a=1;a<=c;++a)this.p+=b[a].p,this.q+=b[a].q,this.t+=b[a].t,b[a].f.a&&TE(this,(UE(),UE(),VE));this.b=C(QL,q,114,this.p+1,0);this.c=C(RL,q,115,this.q+1,0);f=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].p;++d)++e,this.b[e]=bL(b[a].b[d]);for(d=1;d<=b[a].q;++d)++g,this.c[g]=gL(b[a].c[d]),this.c[g].i+=f,this.c[g].j+=f;f=e}$L(this)}\nfunction HE(a){var 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