diff options
Diffstat (limited to 'public/jsme_bak/59EE5ADF5155B64443CE30712540EE3D.cache.html')
| -rw-r--r-- | public/jsme_bak/59EE5ADF5155B64443CE30712540EE3D.cache.html | 628 |
1 files changed, 628 insertions, 0 deletions
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113:X(b,HB);c=a.Y-8;e=g+~~((a.Y-c)/2);d=f+~~((a.Y-c)/2);iC(b,e,d,c,c);X(b,BB);FG(a, +b,g,f,wB,"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:GG(a,b,g,f+2,3);break;case 207:GG(a,b,g,f,4);break;case 208:GG(a,b,g,f,5);break;case 209:GG(a,b,g,f,1);break;case 210:GG(a,b,g,f,6);break;case 211:GG(a,b,g,f,7);break;case 212:GG(a,b,g,f,8);break;case 213:EG(a,b,g,f,"FG"),a.F=new xC(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!=tE[c]&&FG(a,b,g,f,sE[c],tE[c])}function HG(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,CE),iC(d,0,0,c,b),a.nb?(X(d,(vB(),AB)),yG(d,-1,0,c,b-1)):(X(d,dG),Z(d,0,0,c-1-2,0),X(d,JB(CE)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),IG(d,a.X),X(d,(vB(),BB)),-1!=a.J.toLowerCase().indexOf(me)&&X(d,CB),JG(d,a.J,10,15),KG(a.Ob,a.I,a.Y,a.C.b-a.Y))} +function LG(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,CE);iC(d,0,0,c,b);a.nb?(X(d,(vB(),AB)),Z(d,0,b-1,c,b-1),e=oE*(a.Y+a.S)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,dG),Z(d,0,0,0,b-1),Z(d,0,oE*a.Y,b-1,oE*a.Y),X(d,JB(CE)),Z(d,c-1,0,c-1,b-1-a.Y),Z(d,0,b-1,c-1,b-1));for(b=3;b<=oE+2;++b)xG(a,d,1,b);KG(a.Ob,a.Q,0,2*a.Y+a.S)}} +function MG(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);iC(e,0,0,c,b);d=a.db?(FC(),IC):(FC(),KC);if((FC(),GC)==(FC(),GC))d==IC?e.b=j:e.b=zg;d=new UA(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,B=n=void 0,J=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=G=J=n=void 0,N=h=n=o=o=J=N=Y=i=P=P=G=Y=n=n=P=Y=void 0,w=B=1,l= +2,da=3;f.w&&(uG(f),rG(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=I(13*f.n.B*i),f.n.k=new WB($b,0,i),f.n.n=new MC((Sq(),f.n.k)));f.n.A&&(X(g,(vB(),BB)),yG(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=L(K(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(bG(),fG)[f.e[i]]),h=g,o=I(f.J[i]-m/2),P=I(f.M[i]-m/2),Y=N=m,zG(h,!0),AG(h,BG(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,(bG(),fG)[f.e[h]]),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=3*da*B,n=3*da*w,P=v(H,r,-1,4,1),o=v(H,r,-1,4,1),P[0]=I(f.J[h]+q),o[0]=I(f.M[h]-n),P[1]=I(f.J[m]+q),o[1]=I(f.M[m]-n),P[2]=I(f.J[m]-q),o[2]=I(f.M[m]+n),P[3]=I(f.J[h]-q),o[3]=I(f.M[h]+n),m=g,h=P,zG(m,!0),AG(m,NG(m,h,o,4,!0)))}for(i=1;i<=f.u;++i){X(g,(vB(),BB));h=f.H[i];m=f.I[i];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[m]&&X(g,(bG(),fG)[f.e[h]]);if(3==f.B[i]||4==f.B[i])o=h,h=m,m=o;Y=f.J[h];N=f.M[h];P=f.J[m];o=f.M[m];if(1!=f.s[i]||0!=f.B[i])n=P-Y,B=o- +N,w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w;switch(f.s[i]){case 2:10<=f.B[i]&&X(g,FB);q=l*B;n=l*w;Z(g,L(K(Math.round(Y+q))),L(K(Math.round(N-n))),L(K(Math.round(P+q))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(Y-q))),L(K(Math.round(N+n))),L(K(Math.round(P-q))),L(K(Math.round(o+n))));X(g,BB);break;case 3:m=L(K(Math.round(Y)));h=L(K(Math.round(N)));P=L(K(Math.round(P)));o=L(K(Math.round(o)));Z(g,m,h,P,o);Y=L(K(Math.round(da*B)));N=L(K(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)G=Y-(Y-P)/10*h,J=N-(N-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))));IG(g,f.n.k);m=OG(f.n.n);n=f.f[i];h=ub;null!=n&&(h=n);n=NC(f.n.n,h);Y=L(K(Math.round((Y+P)/2-n/2)));n=L(K(Math.round((N+o)/2+~~(m/2)-1)));X(g,FB);JG(g,h,Y,n);X(g,BB);break;default:if(1==f.B[i]||3==f.B[i])q=da*B,n=da*w,J=v(H,r,-1,3,1),G=v(H,r,-1,3,1),J[0]=L(K(Math.round(P+q))),G[0]=L(K(Math.round(o-n))),J[1]=L(K(Math.round(Y))),G[1]=L(K(Math.round(N))),J[2]= +L(K(Math.round(P-q))),G[2]=L(K(Math.round(o+n))),m=g,h=J,o=G,zG(m,!0),AG(m,NG(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)G=Y-(Y-P)/10*h,J=N-(N-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(Y))),L(K(Math.round(N))),L(K(Math.round(P))),L(K(Math.round(o))))}}w=v(sG,k,-1,f.t+1,1);B=v(H,r,-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];IG(g,f.n.k);m=OG(f.n.n);N=v(Xt,k,1,f.t+1,0);P=v(H,r,-1,f.t+1,1);o=v(H,r,-1,f.t+1,1);l=v(PG,k,99,f.t+1,0);for(i=1;i<=f.t;++i)h=QG(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]=NC(f.n.n,h),l[i]=RG(f,i,P[i],P[i],m,!1)):(Y=w[i]<f.J[i],G=!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&&(G=!1),2<B[i]&&(G=!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,J=j,f.n.Fb&&0<f.x[i]&&(J+=Yb, +1<f.x[i]&&(J+=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||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),N[i]=h,n=NC(f.n.n,n),q=NC(f.n.n,h),P[i]=n,o[i]=q,q=l[i]=RG(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,(bG(),fG)[f.e[i]]),iC(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(bG(),fG)[f.e[i]]):X(g,(vB(),BB)):X(g,(bG(),sE)[f.c[i]]),JG(g,h,Y,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=P[i],q=o[i],Y=L(K(oF(f.J[i]-n/2))),n=L(K(oF(f.M[i]+~~(m/2)-1))),X(g,(vB(),FB)),JG(g, +ba+f.q[h][1],Y+q,n);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(vB(),CB):(vB(),HB)),0<f.D&&106!=f.n.c&&(q=l[f.D],yG(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,J=v(H,r,-1,5,1),G=v(H,r,-1,5,1),J[0]=L(K(oF(f.J[h]+q))),J[1]=L(K(oF(f.J[m]+q))),G[0]=L(K(oF(f.M[h]-n))),G[1]=L(K(oF(f.M[m]-n))),J[3]=L(K(oF(f.J[h]-q))),J[2]=L(K(oF(f.J[m]-q))),G[3]=L(K(oF(f.M[h]+n))),G[2]=L(K(oF(f.M[m]+n))),J[4]=J[0],G[4]=G[0],106!= +f.n.c&&(da=g,i=J,B=G,da.o&&(zG(da,!1),AG(da,NG(da,i,B,5,!0)))),106==f.n.c&&SG(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,(vB(),CB));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],yG(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(vB(),AB)),Z(e,c-1,0,c-1,b-1)):(X(e,JB(CE)),Z(e,c-1,0,c-1,b-1),X(e,CE),Z(e,c-2,0,c-2,b-1),X(e,dG),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(vB(),FB)),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 WB($b,0,13),a.W=new MC(a.T),null!=a.bb&&(d=NC(a.W,a.bb),c=L(K(Math.round((c-d)/2))),b-=13,X(e,(vB(),BB)),IG(e,a.T),JG(e,a.bb,c,b)));KG(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} +function GG(a,b,c,d,e){var 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); 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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)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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