diff options
Diffstat (limited to 'public/jsme/497588C27DED1A6E8FE1E0AB8417B414.cache.html')
| -rw-r--r-- | public/jsme/497588C27DED1A6E8FE1E0AB8417B414.cache.html | 626 |
1 files changed, 0 insertions, 626 deletions
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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= -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;YC(a);a.nb=!0;ZC(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} -function zE(a){if(a.A)return!0;a.jb&&(a.jb=!1,$C(a));a.lb=!1;a.Q=kh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=wE(b,b.u),6>b.A[c]&&(AE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),dE(b,b.u));b.D=!1;$C(a)}else a:{var b=a.$,e,f;c=wE(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Qq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Qq(b.o,"Not possible connection !")): -(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=N(M(AD((b.K[b.G]+b.K[c])/2))),b.O[b.v]=N(M(AD((b.N[b.G]+b.N[c])/2))))}}fD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,TD(b),b.b.d=c),$C(a),a.s=!1)}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 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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