diff options
Diffstat (limited to 'public/jsme/E97CDFD075EEB4D0578A219C5564A988.cache.html')
| -rw-r--r-- | public/jsme/E97CDFD075EEB4D0578A219C5564A988.cache.html | 642 |
1 files changed, 0 insertions, 642 deletions
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202:W(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); -break;case 203:W(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);W(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:W(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));W(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);W(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:W(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));W(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));W(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:pE(a,b,h,g+2,3);break;case 207:pE(a,b,h,g,4);break; -case 208:pE(a,b,h,g,5);break;case 209:pE(a,b,h,g,1);break;case 210:pE(a,b,h,g,6);break;case 211:pE(a,b,h,g,7);break;case 212:pE(a,b,h,g,8);break;case 213:nE(a,b,h,g,"FG"),a.G=new YB(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!=ED[d]&&oE(a,b,h,g,CD[d],ED[d])} -function qE(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,U(d,AD),JB(d,0,0,c,b),a.pb?(U(d,(UA(),ZA)),hE(d,-1,0,c,b-1)):(U(d,BD),W(d,0,0,c-1-2,0),U(d,jB(AD)),W(d,0,b-1,c-1,b-1),W(d,c-1,0,c-1,b-1)),rE(d,a.Y),U(d,(UA(),aB)),-1!=a.K.toLowerCase().indexOf(me)&&U(d,bB),sE(d,a.K,10,15),tE(a.Vb,a.J,a.Z,a.D.b-a.Z))} -function uE(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;U(d,AD);JB(d,0,0,c,b);a.pb?(U(d,(UA(),ZA)),W(d,0,b-1,c,b-1),e=vE*(a.Z+a.T)+2,W(d,0,e,c,e),W(d,0,e,0,b),W(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,BD),W(d,0,0,0,b-1),W(d,0,vE*a.Z,b-1,vE*a.Z),U(d,jB(AD)),W(d,c-1,0,c-1,b-1-a.Z),W(d,0,b-1,c-1,b-1));for(b=3;b<=vE+2;++b)gE(a,d,1,b);tE(a.Vb,a.R,0,2*a.Z+a.T)}} -function wE(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;U(e,a.u);JB(e,0,0,c,b);d=a.eb?(fC(),iC):(fC(),kC);if((fC(),gC)==(fC(),gC))d==iC?e.b=l:e.b=Bg;d=new sA(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ea);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,q=void 0,r=n=void 0,u=void 0,v=void 0,D=void 0,E=D=q=o=void 0,J=void 0,Q=void 0,qb=o=v=q=j=void 0,V=o=j=void 0,L=h=q=h=void 0,fa=D=Q=void 0,J=h=r=q=q=E=u=L=j=V=V=v=L=J=r=V=L=u=fa=r=J=n=Q=o=v=v=E=J=void 0, -D=Q=1,n=2,fa=3;f.x&&(bE(f),ZD(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;fa*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=N(M(xE(13*f.o.C*j)));yE(f.o,j);f.o.B&&(U(g,(UA(),aB)),hE(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=N(M(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(yD(),FD)[f.e[j]]),h=g,q=K(f.K[j]-o/2),V=K(f.N[j]-o/2),L=u=o,iE(h,!0),jE(h,kE(h,q,V,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(U(g,(yD(),FD)[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,r=3*fa*Q,J=3*fa*D,V=y(I,s,-1,4,1),q=y(I,s,-1,4,1),V[0]=K(f.K[h]+r),q[0]=K(f.N[h]-J),V[1]=K(f.K[o]+r),q[1]=K(f.N[o]-J),V[2]=K(f.K[o]-r),q[2]=K(f.N[o]+J),V[3]=K(f.K[h]-r),q[3]=K(f.N[h]+J),o=g,h=V,iE(o,!0),jE(o,zE(o,h,q,4,!0)))}for(j=1;j<=f.v;++j){U(g,(UA(),aB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(yD(),FD)[f.e[h]]);if(3==f.C[j]||4==f.C[j])q=h,h=o,o=q;L=f.K[h];u=f.N[h];V=f.K[o];q=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=V-L,Q=q-u,D=Math.sqrt(J*J+Q*Q),1>D&&(D=1), -Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,eB);r=n*Q;J=n*D;W(g,N(M(Math.round(L+r))),N(M(Math.round(u-J))),N(M(Math.round(V+r))),N(M(Math.round(q-J))));W(g,N(M(Math.round(L-r))),N(M(Math.round(u+J))),N(M(Math.round(V-r))),N(M(Math.round(q+J))));U(g,aB);break;case 3:o=N(M(Math.round(L)));h=N(M(Math.round(u)));V=N(M(Math.round(V)));q=N(M(Math.round(q)));W(g,o,h,V,q);L=N(M(Math.round(fa*Q)));u=N(M(Math.round(fa*D)));W(g,o+L,h-u,V+L,q-u);W(g,o-L,h+u,V-L,q+u);break;case 9:case 0:for(h=0;10>h;++h)v= -L-(L-V)/10*h,E=u-(u-q)/10*h,W(g,N(M(Math.round(v))),N(M(Math.round(E))),N(M(Math.round(v))),N(M(Math.round(E))));rE(g,f.o.n);o=yB(f.o.o.c).b-yB(f.o.o.c).c;J=f.f[j];h=ub;null!=J&&(h=J);J=nC(f.o.o,h);L=N(M(Math.round((L+V)/2-J/2)));r=N(M(Math.round((u+q)/2+~~(o/2)-1)));U(g,eB);sE(g,h,L,r);U(g,aB);break;default:if(1==f.C[j]||3==f.C[j])r=fa*Q,J=fa*D,E=y(I,s,-1,3,1),v=y(I,s,-1,3,1),E[0]=N(M(Math.round(V+r))),v[0]=N(M(Math.round(q-J))),E[1]=N(M(Math.round(L))),v[1]=N(M(Math.round(u))),E[2]=N(M(Math.round(V- -r))),v[2]=N(M(Math.round(q+J))),o=g,h=E,q=v,iE(o,!0),jE(o,zE(o,h,q,3,!0));else if(2==f.C[j]||4==f.C[j]){r=fa*Q;J=fa*D;for(h=0;10>h;++h)v=L-(L-V)/10*h,E=u-(u-q)/10*h,o=h/10,W(g,N(M(Math.round(v+r*o))),N(M(Math.round(E-J*o))),N(M(Math.round(v-r*o))),N(M(Math.round(E+J*o))))}else W(g,N(M(Math.round(L))),N(M(Math.round(u))),N(M(Math.round(V))),N(M(Math.round(q))))}}D=y($D,m,-1,f.u+1,1);Q=y(I,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],q=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+q/Q[h],D[o]= -D[o]/Q[o]+n/Q[o];rE(g,f.o.n);o=yB(f.o.o.c).b-yB(f.o.o.c).c;J=y(ft,m,1,f.u+1,0);V=y(I,s,-1,f.u+1,1);q=y(I,s,-1,f.u+1,1);n=y(AE,m,100,f.u+1,0);u=2;1!=f.o.C&&(u=N(M(xE(2*f.o.C))));for(j=1;j<=f.u;++j)h=BE(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,V[j]=q[j]=nC(f.o.o,h),n[j]=CE(f,u,j,V[j],V[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&& -(L=!0),r=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<bk(f.B[j])&&(v+=bk(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+qb+v+l:h=v+qb+l+h,E||(r=h),J[j]=h,r=nC(f.o.o,r),v=nC(f.o.o,h),V[j]=r,q[j]=v,v=n[j]=CE(f,u,j,r,v,o,L),L=v.d+u+1,r=v.e+o+u,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(yD(),FD)[f.e[j]]),JB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(yD(),FD)[f.e[j]]):U(g,(UA(),aB)):U(g,(yD(),CD)[f.c[j]]),sE(g,h,L,r));for(h=1;h<=f.z;++h)j=f.r[h][0],r=V[j],v=q[j],L=N(M(xE(f.K[j]-r/2))),r= -N(M(xE(f.N[j]+~~(o/2)-1))),U(g,(UA(),eB)),sE(g,ba+f.r[h][1],L+v,r);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(UA(),bB):(UA(),hB)),0<f.E&&106!=f.o.d&&(v=n[f.E],hE(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,r=(fa+1)*Q,J=(fa+1)*D,E=y(I,s,-1,5,1),v=y(I,s,-1,5,1),E[0]=N(M(xE(f.K[h]+r))),E[1]=N(M(xE(f.K[o]+r))),v[0]=N(M(xE(f.N[h]-J))),v[1]=N(M(xE(f.N[o]-J))),E[3]=N(M(xE(f.K[h]-r))),E[2]=N(M(xE(f.K[o]-r))),v[3]=N(M(xE(f.N[h]+J))), -v[2]=N(M(xE(f.N[o]+J))),E[4]=E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,Q=v,fa.o&&(iE(fa,!1),jE(fa,zE(fa,j,Q,5,!0)))),106==f.o.d&&DE(f,f.I[f.F],f.J[f.F]))){fa=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++fa;if(fa>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(UA(),bB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],hE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(UA(),ZA)),W(e,c-1,0,c-1,b-1)):(U(e,jB(AD)),W(e,c-1,0,c-1,b-1),U(e,AD),W(e,c-2,0,c-2,b-1),U(e,BD),W(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(UA(),eB)),W(e, -d,~~(b/2),d+48,~~(b/2)),W(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),W(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new wB(Zb,0,13),a.X=new mC(a.U),null!=a.cb&&(d=nC(a.X,a.cb),c=N(M(Math.round((c-d)/2))),b-=13,U(e,(UA(),aB)),rE(e,a.U),sE(e,a.cb,c,b)));tE(a.Vb,a.db,a.Z,2*a.Z+a.T)}} -function pE(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&&(iE(b,!1),jE(b,zE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=K(c+(a-3)*Math.sin(j)),n[f]=K(d+(a-3)*Math.cos(j));W(b,h[0],n[0],h[1],n[1]);W(b,h[2],n[2],h[3],n[3]);W(b,h[4],n[4],h[5],n[5])}} -function EE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,AD);JB(d,0,0,b,c);a.pb?(U(d,(UA(),ZA)),c=14*(a.Z+a.T),hE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,jB(AD)),W(d,b-1,0,b-1,c-1),W(d,0,c-1,b-1-2,c-1),U(d,BD),W(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)gE(a,d,b,1),gE(a,d,b,2);a.d=c;tE(a.Vb,a.Rb,0,0)}} -function mE(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);W(a,j,r,f,h);W(a,g,r,f,h);j=~~(n/3);W(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);lE(a,b,c+o-j,f,d-4-j-1,e,h)} -function FE(a,b,c){var d,e,f,g,j,h;GE(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=HE(b);b=new sD(b,j,!0);e=l;for(d=1;5>=d;++d)e=IE(b,j);d=JE(YC(mo(e.substr(0,3)),10)).b;g=JE(YC(mo(e.substr(3,3)),10)).b;IE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=IE(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new KE(a,f)}ZD(a,1,d,1);ZD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new KE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",WD(a),!1;null!=a.j&&a.$&&LE(a.$,a.j,!0);null!=a.k&& -a.$&&LE(a.$,a.k,!1);j=ME(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new NE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];ZD(a,1,j,0)}c&&WD(a);return!0}function wr(a,b){a.lb=!0;a.K=b}function yE(a,b){100>b&&(!HD[b]&&(HD[b]=new wB(Zb,0,b)),!JD[b]&&at(JD,b,new mC(HD[b])),a.n=HD[b],a.o=JD[b])} -function Ar(a,b){var c,d;if(0==b)return!1;VD(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:dE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;OE(a,PE(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Pv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Pv(bc); -d.b=d.b.d;OE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Gu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(wr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QE(d),RE(a,d,!1,!0),null!=a.tb&&uD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Gu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(wr(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=QE(d),RE(a,d,!1,!0),null!=a.tb&&uD(a.tb,null));break;case 101:a.Mb&&SE(a.Mb);a.Mb=new TE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new UE(a):a.Eb.hc.d.hb?VE(a.Eb.hc.d):WE(a.Eb);break;case 114:a.c&& -SE(a.c);a.c=new TE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,XE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=YE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y($D,m,-1,4,1);aE(a.$,d);a.nb=!0;a.$=new ND(a.$);d=K(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;ZE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,$E(a.$,a.$.E),a.$.E=0,XD(a)):0<a.$.F&&(a.nb=!0,aF(a.$,a.$.F),a.$.F=0,XD(a));bF(a.$);break;case 213:a.d= -c;if(!a.F){var e,f,g,j;j=new cC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new VB(c),aC(j,g),g.d=c,nA(g.e,a);kz(a,j);a.F=j}bC(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(SE(a.p),a.p=null);0==a.$.E&&(a.p=new TE(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= -20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,XD(a)),18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),cF(a.$,a.$.E,d),XD(a)),bF(a.$))}WD(a);return!0} -function sr(a){var b,c,d;d=RD(a);c=l;if(a.Gb){var e,f,g;g=Vs([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)YE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(dF(g[1][0],3)+dF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+eF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+eF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new fF(a,a.gb,a.vb)),c=eF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} -function gF(a,b,c,d){var e;e=c;var f=d,g,j;(g=hF(b),j=0!=(b.f&2),g||j)?(a.Gb?bC((!a.x&&(a.x=fE(a,!0)),a.x),a,e,f):bC((!a.w&&(a.w=fE(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=iF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=vE+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",WD(a), -!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",WD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Ar(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)$E(a.$,a.$.E),a.$.E=0,XD(a);else{if(106==a.d)return!0;if(108==a.d)jF(a.$,a.$.E,0),XD(a);else if(157==a.d)jF(a.$,a.$.E,1),XD(a);else if(158==a.d)jF(a.$,a.$.E,-1),XD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= -1,Y(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):XD(a);else if(206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(230==a.d)a.P=3,XD(a);else if(233<=a.d&&262>a.d)lF(a.$,!1),XD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;cF(a.$,a.$.E,uo(a.Eb.f.hc.b.pb,ch));a.$.n=!0;XD(a)}else if(105==a.d)mF(a.$),XD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),1>d.length&&(d=Rc),cF(a.$,a.$.E, -d)),XD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(0<a.$.F)if(104==a.d)aF(a.$,a.$.F),a.$.F=0,XD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])wr(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;$E(d,c);d.b[c]=0}a.$.F=0;XD(a)}else if(201==a.d)nF(a.$,a.$.F),XD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),XD(a),a.$.C[a.$.F]= -0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,XD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,XD(a);else if(206<=a.d&&229>=a.d)a.P=2,kF(a.$),XD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=uo(a.Eb.f.hc.b.pb,ch);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;XD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new eE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(oF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= -1,a.$.G=1,a.P=1,Y(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,kF(a.$)):300<a.d?(oF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=uo((xr(),yr).hc.b.pb,ch),1>d.length&&(d=Rc),cF(a.$,1,d))):230==a.d?pF(a,null,!0):233<=a.d&&262>a.d?(oF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,lF(a.$,!0)):KC();XD(a)}else e=!1;e&&(bF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,WD(a))}return e} -function qF(a,b,c,d){var e,f;if(a.A||!a.ib||hF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=rF(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= -!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(iF(b)||hF(b))UD(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y($D,m,-1,4,1);aE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;VD(a);a.nb=!0;WD(a);a.Tb=c;a.Ub=d;return!0} -function sF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||hF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((yD(),GD)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;tF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(tF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= 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c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Y(a,0),a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.E=a.u-2,Y(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- -2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,Y(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Y(a,0),a.q=!1,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Y(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&jF(a,a.E,1),Y(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,jF(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Y(a,0),a.E=a.u,Y(a,0),a.c[a.u]=5,a.E=a.u-1,Y(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Y(a,0),a.E= 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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 kF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 210:case 209:j=6;break;case 211:j=7;break;case 212:j=8;break;case 229:j=9}f=6.283185307179586/j;h=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])KH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Y(a,0),a.E=a.u,KH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){wr(a.o,"ERROR - cannot add aromatic spiro ring 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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)oF(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)vF(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& -(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[HH(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], -1<a.t[HH(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=N(M(xE((a.K[b]+a.K[e])/2))),a.O[c]=N(M(xE((a.N[b]+a.N[e])/ -2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;vF(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ -2)));a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(vF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(vF(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=N(M(xE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=N(M(xE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< -h[f]&&($E(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&JH(a,j);-1<n&&(a.E=n)} -function KH(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)oF(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function JH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=rF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} -function HH(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function LH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Yt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Yt(c[d])&&!Mt(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)St(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.u)break}return g==a.u} -function bE(a){var b,c,d;b=y($D,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{aE(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;cE(a)}} -function aE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function jF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=MH(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&wr(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?wr(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?wr(a.o,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?wr(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:wr(a.o,"Charge change not possible on the halogen !");break;case 18:wr(a.o, -"Use X button to change charge on the X atom !")}} -function ME(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&$E(a,c);bE(a);wr(a.o,"Smaller part(s) removed !");return 1} -function rF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function wF(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];bF(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),bF(a));4==a.t[d]&&(a.t[d]=1)}} -function GH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?e=2:0>a&&0>b?e=3:0>a&&0<=b&&(e=4);0<=c&&0<=d?f=1:0<=c&&0>d?f=2:0>c&&0>d?f=3:0>c&&0<=d&&(f=4);if(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function ZE(a){var b;NH(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);cE(a);bF(a)} -function oF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),aH(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),aH(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),aH(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),aH(a.e,b,a.e.length),a.e=b,b=y(ft,m,1,c,0),aH(a.d,b,a.d.length),a.d=b,b=y(ft,m,1,c,0),aH(a.p,b,a.p.length),a.p=b,b=y($D,m,-1,c,1),aH(a.K,b,a.K.length),a.K=b,b=y($D,m,-1,c,1),aH(a.N,b,a.N.length),a.N=b,b=Vs([c,7]),aH(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),aH(a.A,c,a.A.length),a.A=c);a.c[a.u]= -3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function CE(a,b,c,d,e,f,g){var j;j=N(M(xE(a.K[c]-d/2)));g||(j-=e-d);a=N(M(xE(a.N[c]-~~(f/2))));return new Uz(j-1-b,a-b,e+1+2*b,f+2*b)} -function vF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),aH(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),aH(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),aH(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),aH(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),aH(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),aH(a.O,c,a.O.length),a.O=c,b=y(ft,m,1,b,0),aH(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} -function eF(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(yD(),aa);j+="JME 2013-10-12 "+new oH+"\n \n";j+=dF(a.u,3)+dF(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=BF(0.055999999999999994*(a.K[e]-c),10,4)+BF(0.055999999999999994*(g-a.N[e]),10,4)+BF(0,10,4);h=BE(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+dF(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=dF(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:OH(a,e)&&(g=2),c=dF(a.I[e],3)+dF(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=dF(a.J[e],3)+dF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=dF(a.J[e],3)+dF(a.I[e],3)),j+=c+dF(g,3)+dF(d,3)+" 0 0 0\n"; -for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+dF(e,4)+dF(a.B[e],4)+aa);return j+"M END\n"} -function DF(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,Q,qb,V,L,fa,Jc,hg,xb,Qd,Rd,Sd,Wa,Kc;q=y(I,s,-1,a.u+10,1);r=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);xb=y(I,s,-1,a.u+1,1);v=y(PH,m,-1,a.u+1,2);D=y(PH,m,-1,a.v+1,2);fa=0;if(0==a.u)return l;ME(a,!0);hg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){hg=!1;break}if(a.o.t&&hg){QH(a);wF(a);RH(a,D);SH(a,v,D);var Ib,yd,kf,dc,Ee,zd,Ad,fb,TI,Yd,w,ya,Zm,$m,ut,qf,Pa,an,bn,Nc,cn;Ib=y(I,s,-1,a.u+1,1);yd=y(I,s,-1,a.u+1,1);fb=y(TH,m,-1,a.u+1,3);var vt=a.u,dn, -Ah,wt,tg,Kj,Le,rf;Kj=y(TH,m,-1,vt+2,3);Le=y(I,s,-1,100,1);rf=5;tg=0;Le[0]=3;Kj[1]=oh;Kj[2]=ph;wt=2;if(!(3>vt))for(;rf<Le[tg]*Le[tg];){Ah=0;for(dn=!0;dn&&Ah<=tg&&rf>=Le[Ah]*Le[Ah];)0==rf%Le[Ah]?dn=!1:++Ah;if(dn){Kj[++wt]=Vt(rf);if(wt>=vt)break;tg<Le.length-1&&(++tg,Le[tg]=rf)}rf+=2}for(w=1;w<=a.u;++w){for(ya=bn=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(bn*=a.i[ya]);an=a.c[w];18==an&&(cn=a.p[w],zd=cn.charCodeAt(0)-65+1,Ad=0,1<cn.length&&(Ad=cn.charCodeAt(1)-97),0>zd&&(zd=0),0>Ad&&(Ad=0),an=28*zd+Ad); -qf=0;-2>a.B[w]?qf=1:-2==a.B[w]?qf=2:-1==a.B[w]?qf=3:1==a.B[w]?qf=4:2==a.B[w]?qf=5:2<a.B[w]&&(qf=6);Nc=1;fb[w]=Vt(bn);Nc*=126;fb[w]=Qt(fb[w],Vt(a.y[w]*Nc));Nc*=7;fb[w]=Qt(fb[w],Vt(qf*Nc));Nc*=7;fb[w]=Qt(fb[w],Vt(an*Nc));Nc*=783;fb[w]=Qt(fb[w],Vt(a.A[w]*Nc))}for(Ee=0;!LH(a,Ib,fb);){ut=!1;for(w=1;w<=a.u;++w)Ib[w]!=yd[w]&&(yd[w]=Ib[w],ut=!0);if(ut){for(w=1;w<=a.u;++w){fb[w]=nh;for(ya=1;ya<=a.A[w];++ya)fb[w]=Zt(fb[w],Kj[Ib[a.H[w][ya]]])}Ee=0}else if(0<Ee){for(w=1;w<=a.u;++w)fb[w]=nh;w=1;a:for(;w<=a.u- -1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){fb[w]=oh;break a}}else{for(w=1;w<=a.u;++w){fb[w]=nh;for(ya=1;ya<=a.A[w];++ya)kf=a.H[w][ya],fb[w]=Zt(fb[w],Vt(a.c[kf]*a.i[HH(a,w,kf)]))}Ee=1}LH(a,Ib,fb);for(w=1;w<=a.u;++w)fb[w]=Vt(yd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)yd[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(yd[w]==Pa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Pa];a.B[w]=a.B[Pa];a.K[w]=a.K[Pa];a.N[w]=a.N[Pa];a.A[w]=a.A[Pa];a.c[Pa]=a.c[0];a.B[Pa]=a.B[0]; -a.K[Pa]=a.K[0];a.N[Pa]=a.N[0];a.A[Pa]=a.A[0];yd[w]=yd[Pa];yd[Pa]=Pa;a.p[0]=a.p[w];a.p[w]=a.p[Pa];a.p[Pa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Pa];a.e[Pa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Pa];a.y[Pa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Yd=a.I[w],a.I[w]=a.J[w],a.J[w]=Yd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){$m=Zm= -a.u;dc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Zm?(Zm=a.I[ya],$m=a.J[ya],dc=ya):a.I[ya]==Zm&&a.J[ya]<$m&&($m=a.J[ya],dc=ya);Yd=a.I[w];a.I[w]=a.I[dc];a.I[dc]=Yd;Yd=a.J[w];a.J[w]=a.J[dc];a.J[dc]=Yd;Yd=a.t[w];a.t[w]=a.t[dc];a.t[dc]=Yd;Yd=a.C[w];a.C[w]=a.C[dc];a.C[dc]=Yd;TI=a.f[w];a.f[w]=a.f[dc];a.f[dc]=TI}ZE(a);bF(a);RH(a,D);SH(a,v,D)}else{RH(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Kc=1;a.b[1]=1;for(V=0;;){L=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=xb[c]){Jc=!0;for(J=1;J<=fa;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Jc=!1;break}Jc&&(++fa,q[fa]=c,r[fa]=g)}}else o[++L]=g;if(0==L){if(Kc==a.u)break;c=n[V--]}else if(1==L)xb[o[1]]=c,c=o[1],a.b[c]=++Kc;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=HH(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=HH(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);xb[e]=c;c=e;a.b[e]=++Kc}}xb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);Q=y(PH,m,-1,a.u+1,2);Qd=y(PH,m,-1,a.u+1,2);f=Kc=V=0;for(u= -1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(xb[c]=f);b[++Kc]=c;for(a.b[c]=0;;){L=e=0;qb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=fa;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<qb&&(e=g,qb=a.b[g]))}if(0==e){if(0==V)break a;Qd[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Rd=y(I,s,-1,a.v+1,1);Sd=y(I,s,-1,a.u+1,1);if(a.o.Pb){var VI=xb,jN=fa,xt,WI,Bh,Me,yt,zt,Oa,Lj,At;Bh=y(I,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Bh[b[Oa]]=Oa;yt=y(PH,m,-1, -a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)xt=b[Oa],WI=VI[xt],Me=HH(a,xt,WI),0!=Me&&(UH(a,Me,Bh,Rd,D),yt[Me]=!0);for(Oa=1;Oa<=a.v;++Oa)yt[Oa]||UH(a,Oa,Bh,Rd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){zt=At=0;for(Lj=1;Lj<=a.A[Oa];++Lj){Me=HH(a,Oa,a.H[Oa][Lj]);if(5==a.i[Me])continue a;1==a.t[Me]&&0!=VH(a,Me,Oa)&&++At;2==a.t[Me]&&(zt=a.H[Oa][Lj])}if(0!=At)if(0<zt){var ka=a,YI=Oa,sf=Bh,ad=Sd,sc=void 0,Mj=void 0,Oc=void 0,Ne=void 0,Pc=void 0,en=void 0,fn=void 0,gn=void 0,Zd=void 0,bd=void 0,cd=void 0, -Bt=void 0,Nj=void 0,$d=void 0,Oj=void 0,Oe=void 0,Pj=void 0,Ct=void 0,Qj=void 0,Pe=void 0,ZI=void 0,tf=void 0,$I=void 0,Dt=void 0,Rj=void 0,uf=void 0,cd=1,Mj=YI,sc=y(I,s,-1,ka.u+1,1);for(sc[1]=YI;;){Bt=!1;for(bd=1;bd<=ka.A[Mj];++bd)if(Oc=ka.H[Mj][bd],!(Oc==sc[1]||Oc==sc[cd-1]))if(Ne=HH(ka,Mj,Oc),2==ka.t[Ne]&&5!=ka.i[Ne]){Mj=sc[++cd]=Oc;Bt=!0;break}if(!Bt)break}if(!(0==cd%2||2>ka.A[sc[cd]]||3<ka.A[sc[cd]])){uf=sc[1];Pc=sc[~~((cd+1)/2)];Zd=sc[cd];tf=Pe=Oe=$d=0;Dt=Ct=!1;for(bd=1;bd<=ka.A[uf];++bd)Oc= -ka.H[uf][bd],Ne=HH(ka,uf,Oc),1!=ka.t[Ne]||5==ka.i[Ne]||(0==$d?$d=Oc:Oe=Oc);0<sf[Oe]&&sf[$d]>sf[Oe]&&(en=$d,$d=Oe,Oe=en);Nj=$d;0==$d&&(Nj=Oe,Ct=!0);for(bd=1;bd<=ka.A[Zd];++bd)Oc=ka.H[Zd][bd],Ne=HH(ka,Zd,Oc),1!=ka.t[Ne]||5==ka.i[Ne]||(0==Pe?Pe=Oc:tf=Oc);0<sf[tf]&&sf[Pe]>sf[tf]&&(en=Pe,Pe=tf,tf=en);Qj=Pe;0==Pe&&(Qj=tf,Dt=!0);Oj=VH(ka,HH(ka,uf,$d),uf);Pj=VH(ka,HH(ka,uf,Oe),uf);ZI=VH(ka,HH(ka,Zd,Pe),Zd);$I=VH(ka,HH(ka,Zd,tf),Zd);1<(0>Oj+Pj?-(Oj+Pj):Oj+Pj)||0!=ZI||0!=$I?wr(ka.o,"Bad stereoinfo on allene !"): -(fn=ka.K[sc[cd-1]]-ka.K[Zd],gn=ka.N[sc[cd-1]]-ka.N[Zd],Rj=Math.sqrt(fn*fn+gn*gn),0.001>Rj&&(Rj=0.001),0<(ka.N[Qj]-ka.N[sc[cd-1]])*(fn/Rj)-(ka.K[Qj]-ka.K[sc[cd-1]])*(gn/Rj)?ad[Pc]=1:ad[Pc]=-1,Ct&&(ad[Pc]*=-1),Dt&&(ad[Pc]*=-1),Nj==$d&&0>Oj&&(ad[Pc]*=-1),Nj==Oe&&0>Pj&&(ad[Pc]*=-1),sf[Nj]>sf[Qj]&&(ad[Pc]*=-1))}}else b:{var tc=a,uc=Oa,kN=VI,lN=Bh,mN=q,nN=r,oN=jN,hn=Sd,jn=void 0,dd=void 0,Et=void 0,Ch=void 0,Ca=void 0,Dh=void 0,Cd=void 0,Sj=void 0,ae=void 0,Rb=void 0,ha=void 0,Kb=void 0,Qe=void 0,kn=void 0, -ed=void 0,oa=void 0,ln=void 0,Kb=y(I,s,-1,4,1),kn=y(I,s,-1,4,1),Eh=tc,be=uc,aJ=lN,Ft=kN,bJ=mN,cJ=nN,pN=oN,Lb=Kb,Tj=void 0,fd=void 0,mn=void 0,nn=void 0,Gt=void 0,Uj=void 0,Uj=-1;0<Ft[be]&&(Lb[++Uj]=Ft[be]);for(fd=1;fd<=pN;++fd)bJ[fd]==be&&(Lb[++Uj]=cJ[fd]),cJ[fd]==be&&(Lb[++Uj]=bJ[fd]);for(fd=Uj+1;fd<Eh.A[be];++fd){Gt=Eh.u+1;mn=1;c:for(;mn<=Eh.A[be];++mn){Tj=Eh.H[be][mn];for(nn=0;nn<fd;++nn)if(Tj==Lb[nn])continue c;aJ[Tj]<Gt&&(Gt=aJ[Tj],Lb[fd]=Tj)}}0==Ft[be]&&0<Eh.y[be]?(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]= -Lb[0],Lb[0]=-1):0<Eh.y[be]&&(Lb[3]=Lb[2],Lb[2]=Lb[1],Lb[1]=-1);for(Ca=Sj=Dh=Ch=ln=Cd=Rb=0;4>Ca;++Ca)0>=Kb[Ca]||(jn=HH(tc,uc,Kb[Ca]),kn[Ca]=VH(tc,jn,uc),0<kn[Ca]?(++Rb,ln=Kb[Ca],Dh=Kb[Ca]):0>kn[Ca]?(++Cd,Ch=Kb[Ca],Dh=Kb[Ca]):Sj=Kb[Ca]);ae=Rb+Cd;oa=y(I,s,-1,4,1);ed=0;if(3==tc.A[uc]){if(1==Rb&&1==Cd||3==ae&&0<Rb&&0<Cd){wr(tc.o,"Error in C3H stereospecification !");break b}Qe=Kb[0];1==ae?Qe=Dh:2==ae&&(Qe=Sj);ha=FH(tc,uc,Qe,Kb);oa[0]=Dh;oa[1]=-1;oa[2]=ha[2];oa[3]=ha[1];0<Rb?ed=1:ed=-1}else if(4==tc.A[uc])if(1== -ae)ha=FH(tc,uc,Dh,Kb),oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],0<Rb?ed=1:ed=-1;else{Qe=Kb[0];1<Sj&&(Qe=Sj);1==Rb?Qe=ln:1==Cd&&(Qe=Ch);ha=FH(tc,uc,Qe,Kb);dd=y(I,s,-1,4,1);for(Ca=0;4>Ca;++Ca)jn=HH(tc,uc,ha[Ca]),dd[Ca]=VH(tc,jn,uc);if(4==ae){if(0==Rb||0==Cd){wr(tc.o,"Error in C4 stereospecification !");break b}if(1==Rb||1==Cd)oa[0]=ha[0],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[1],ed=dd[0];else{for(Ca=0;4>Ca;++Ca)-1==dd[Ca]&&(dd[Ca]=0);ae=2}}else if(3==ae)if(3==Rb||3==Cd)oa[0]=ha[0],oa[1]=ha[3],oa[2]= -ha[2],oa[3]=ha[1],0<Rb?ed=-1:ed=1;else{1==Rb?Rb=Et=1:Cd=Et=-1;for(Ca=0;4>Ca;++Ca)dd[Ca]==Et&&(dd[Ca]=0);ae=2}if(2==ae)if(1==Rb&&1==Cd)ha[1]==Ch?(ha[1]=ha[2],ha[2]=ha[3]):ha[2]==Ch&&(ha[2]=ha[3]),oa[0]=ln,oa[1]=Ch,oa[2]=ha[2],oa[3]=ha[1],ed=1;else{if(dd[0]==dd[1]||dd[1]==dd[2]){wr(tc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=dd[0]?(oa[0]=ha[0],oa[1]=ha[2],oa[2]=ha[1],oa[3]=ha[3]):(oa[0]=ha[1],oa[1]=ha[3],oa[2]=ha[2],oa[3]=ha[0]);1<Rb?ed=1:ed=-1}}var X=oa,Vj=Kb,mb=void 0;Vj[0]==X[1]?(mb= -X[0],X[0]=X[1],X[1]=mb,mb=X[2],X[2]=X[3],X[3]=mb):Vj[0]==X[2]?(mb=X[2],X[2]=X[0],X[0]=mb,mb=X[1],X[1]=X[3],X[3]=mb):Vj[0]==X[3]&&(mb=X[3],X[3]=X[0],X[0]=mb,mb=X[1],X[1]=X[2],X[2]=mb);Vj[1]==X[2]?(mb=X[1],X[1]=X[2],X[2]=mb,mb=X[2],X[2]=X[3],X[3]=mb):Vj[1]==X[3]&&(mb=X[1],X[1]=X[3],X[3]=mb,mb=X[2],X[2]=X[3],X[3]=mb);oa[2]==Kb[2]?hn[uc]=1:oa[2]==Kb[3]?hn[uc]=-1:wr(tc.o,"Error in stereoprocessing ! - t30");hn[uc]*=ed}}}Wa=new $G;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; -Q[c]&&(Wa.b.b+=ua);0<xb[u]&&WH(a,c,xb[c],Wa,Rd);var Fh=v[c],Mb=void 0,Wj=void 0,Gh=void 0,T=void 0,T=Rc,Mb=!1;0!=a.B[c]&&(Mb=!0);0!=Sd[c]&&(Mb=!0);Gh=-1;for(Wj=1;Wj<=a.z;++Wj)if(a.r[Wj][0]==c){Gh=a.r[Wj][1];break}-1<Gh&&(Mb=!0);a.o.Ob&&0<a.e[c]&&(Mb=!0,Gh=1);switch(a.c[c]){case 2:T=Bb;break;case 3:Fh?T="c":T=Eb;break;case 4:Fh?(T=Gf,0<a.y[c]&&(Mb=!0)):T=ic;break;case 5:Fh?T="o":T=pc;break;case 7:Fh?(T="p",0<a.y[c]&&(Mb=!0)):T=rc;break;case 8:Fh?T=ug:T=Fc;break;case 13:Fh?T=xg:T=Hc;Mb=!0;break;case 6:T= -Ic;Mb=!0;break;case 9:T=Tb;break;case 10:T=Jb;break;case 11:T=Db;break;case 12:T=$b;break;case 1:T=Xb;Mb=!0;break;case 19:T=vc;Mb=!0;break;case 20:T=wc;Mb=!0;break;case 21:T=xc;Mb=!0;break;case 22:T=yc;Mb=!0;break;case 18:Mb=!0,T=a.p[c],(G(T,wa)||G(T,Yc)||G(T,wb))&&(Mb=!1)}Mb&&(T=Sc+T,1==Sd[c]?T+=vb:-1==Sd[c]&&(T+="@@"),1==a.y[c]?T+=Xb:1<a.y[c]&&(T+=Xb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?T+=xa:T+=Ba,1<bk(a.B[c])&&(T+=bk(a.B[c]))),-1<Gh&&(T+=nb+Gh),T+=Vc);Dn(Wa.b,T);for(E=1;E<=fa;++E)if(q[E]==c||r[E]==c)d= -r[E],d==c&&(d=q[E]),j[c]<j[d]&&WH(a,q[E],r[E],Wa,Rd),9<E&&(Wa.b.b+="%"),Cn(Wa,l+(new S(E)).b);Qd[c]&&(Wa.b.b+=va)}return Wa.b.b}function CF(a){a=new ND(a);ZE(a);return a} -function $E(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)dE(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], -c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} -function aF(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&$E(a,c);0==a.A[d]&&$E(a,d)} -function QH(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=HH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&$E(a,c)}}}function NH(a){var b;b=a.c.length;a.H=Vs([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} -function SH(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,s,-1,a.v+1,1);q=y(PH,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[HH(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(PH,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= -a.I[h];g=a.J[h];e=y(PH,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:OH(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], -g=a.J[j],q[f]&&q[g])){d=y(PH,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function cE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=N(M(xE((a.K[b]+a.K[c])/2))),a.O[d]=N(M(xE((a.N[b]+a.N[c])/2)))}function RH(a,b){var c;for(c=1;c<=a.v;++c)DE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} -function BE(a,b){var c;c=(yD(),ED)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function OH(a,b){return 2==a.t[b]?!0:!1}function DE(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function mF(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Vs([b+5,2]),aH(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function XE(a){var b;a.z=0;a.s=0;DF(a);for(b=1;b<=a.u;++b)a.E=b,mF(a);a.E=0} -function YE(a){var b,c;b=y($D,m,-1,4,1);aE(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function UD(a,b){var c,d,e,f,g,j,h,n;c=y($D,m,-1,4,1);aE(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;aE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} -function zF(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} -function cF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Sc)&&UG(c,Vc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Xb);g=ak(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Jv(c,d+1);try{a.o.z=YC(j,10)}catch(h){if(h=Vi(h),A(h,124))a.o.z=0;else throw h;}a.E=b;mF(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ic)?4:G(d,pc)?5:G(d,rc)?7:G(d,Fc)?8:G(d,Tb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,$b)?12:G(d,Xb)?1:G(d,Hc)?13:G(d,Ic)?6:G(d,vc)?19:G(d,wc)?20:G(d,xc)?21:G(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=FG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=FG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=FG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=FG(c,g++);for(;45==e;)--d,e=FG(c,g++)}a.B[b]=d}}} -function LE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new tD(b);try{for(;b.k=mD(b,b.b),b.k<b.j;)d=JE(YC(pD(b),10)).b,c=e=JE(YC(pD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Vi(f),A(f,124))An(f);else throw f;}}function WH(a,b,c,d,e){b=HH(a,b,c);5!=a.i[b]&&OH(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=ub,a=a.f[b],null!=a&&(e=a),Dn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Uc)} -function nF(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,wr(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:wr(a.o,"Stereomarking allowed only on single and double bonds!")} -function UH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=HH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=HH(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, -q=j,j=g);h=HH(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=HH(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))wr(a.o,"Not unique E/Z geometry !");else{j=HH(a,b,e);f=HH(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=HH(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== -d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function MH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=HH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(OH(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function VH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} -function bF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=MH(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= -4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= -0}0>c.y[d]&&(c.y[d]=0)}}}function eE(a){EH(this);this.o=a;this.z=this.v=this.u=0} -function 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rD(f);pD(g);pD(g);j=JE(YC(pD(g),10)).b; -for(e=1;e<=j;++e)c=JE(YC(pD(g),10)).b,this.B[c]=JE(YC(pD(g),10)).b}if(0==f.indexOf("M APO")){g=new rD(f);pD(g);pD(g);j=JE(YC(pD(g),10)).b;for(e=1;e<=j;++e)c=JE(YC(pD(g),10)).b,f=JE(YC(pD(g),10)).b,this.E=c,Y(this,0),cF(this,this.u,vc+f),this.E=0}}QH(this);ZE(this)}} -function GF(a,b){var c,d,e,f,g;eE.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));UG(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new rD(b);d=JE(YC(pD(f),10)).b;e=JE(YC(pD(f),10)).b;for(c=1;c<=d;++c)g=pD(f),oF(this),cF(this,this.u,g),this.K[c]=(new RG(OG(pD(f)))).b,this.N[c]=-(new RG(OG(pD(f)))).b;for(c=1;c<=e;++c)if(vF(this),this.I[c]=JE(YC(pD(f),10)).b,this.J[c]=JE(YC(pD(f),10)).b,this.t[c]=JE(YC(pD(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= -1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else 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