diff options
Diffstat (limited to 'public/jsme/9BA3A5A02DFF97BADFD3F9FE3817341B.cache.html')
| -rw-r--r-- | public/jsme/9BA3A5A02DFF97BADFD3F9FE3817341B.cache.html | 636 |
1 files changed, 0 insertions, 636 deletions
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-25*j/q));for(f=b;f<=c;++f)2==d?o[f]=o[f]*j/q:o[f]=o[f]*e/r;r=-e/2;q=0;1==d?r=-e-24:3==d?r=24:2==d&&(r=0,q=-j);for(f=b;f<=c;++f){if(a.A){for(b=1;b<=a.gb[f].u;++b)a.gb[f].K[b]*=a.C,a.gb[f].N[b]*=a.C;WE(a.gb[f])}2==d?q+=o[f]/2+g:r+=o[f]/2+g;for(b=1;b<=a.gb[f].u;++b)a.gb[f].K[b]+=r,a.gb[f].N[b]+=q;2==d?q+=o[f]/2:r+=o[f]/2;a.A||XE(a.gb[f])}a.C*=h}} -function YE(a){var b;a.nb=!0;a.d=202;a.qb=!1;if(0!=a.vb){a.nb=!0;a.i=!0;for(b=a.f;b<a.vb;++b)a.gb[b]=a.gb[b+1];--a.vb;a.f=a.vb;0<a.vb?a.$=a.gb[a.f]:(a.$=new ZE(a),a.$.s=0);null!=a.tb&&gE(a.tb,null)}}function $E(a,b){var c,d,e,f;f=new NC;d=Lc;c="MOL";e="MOL or SDF";b&&(d="SMIRKS",e=c=Bc);d=new GC(Pb+d);var g=(KE(),LE).c;d.d=g;MC(f,d);ZA(d.e,a);d=new GC(Pb+c);d.d=NE.c;ZA(d.e,a);MC(f,d);a.wb&&(MC(f,new GC(Ca)),c=a.yb,null==c&&(c="Paste "+e),d=new GC(c),d.d=OE.c,ZA(d.e,a),MC(f,d));Vz(a,f);return f} -function aF(a,b,c,d){var e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);U(b,vE);a.pb?(f==a.d&&U(b,VB(vE)),uC(b,h,g,a.Z,a.Z),U(b,(FB(),KB)),bF(b,h,g,a.Z-1,a.Z-1)):f==a.d?tC(b,h+1,g+1,a.Z,a.Z,!1):tC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(U(b,(FB(),MB)),f){case 101:U(b,PB);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;cF(b,!0);dF(b,eF(b,f,d,c,e));U(b,MB);f=h+3;d=g+3;c=a.Z- -6;e=a.Z-6;b.o&&(cF(b,!1),dF(b,eF(b,f,d,c,e)));fF(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);uC(b,h+9,g+9,2,4);uC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(U(b,NB),uC(b,h+10,g+18,4,4));0.96<Math.random()&&(U(b,PB),uC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);V(b,d,g+a.Z-c,j,g+~~(a.Z/2));V(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);V(b,j-f,n,j-2*f,n);V(b,j+f,n,j+2*f,n);U(b,QB);V(b,d,g+c,j,g+~~(a.Z/2));V(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;V(b,j-f,n,j-2*f,n);V(b,j+f, -n,j+2*f,n);U(b,MB);break;case 107:U(b,OB);uC(b,h+4,g+4,a.Z-8,a.Z-8);U(b,MB);bF(b,h+4,g+4,a.Z-8,a.Z-8);fF(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);uC(b,h+9,g+9,2,4);uC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);V(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);V(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;V(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);V(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),U(b,SB),bF(b,c,e,d,d),U(b,LB),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= -o+f,V(b,c,g,j,o),V(b,j,o,n,g),g=e+d+f,o=g+f,V(b,c,g,j,o),V(b,j,o,n,g),h+=f,n=h+f,g=e+d,V(b,n,e,h,a),V(b,h,a,n,g),h=c+d+f,n=h+f,V(b,h,e,n,a),V(b,n,a,h,g));break;case 110:gF(b,h,g,a.Z,!0);break;case 111:gF(b,h,g,a.Z,!1);break;case 109:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));V(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));V(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:U(b,GB);uC(b,h+3,g+5,a.Z-7,a.Z-11);U(b,MB);bF(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:U(b,vE); -a.qb&&tC(b,h+1,g+1,a.Z,a.Z,!1);U(b,MB);hF(a,b,h,g,"NEW");break;case 106:U(b,NB);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,MB);V(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));hF(a,b,h+6,g,vc);break;case 104:U(b,NB);V(b,h+7,g+7,h+a.Z-7,g+a.Z-7);V(b,h+8,g+7,h+a.Z-6,g+a.Z-7);V(b,h+7,g+a.Z-7,h+a.Z-7,g+7);V(b,h+8,g+a.Z-7,h+a.Z-6,g+7);U(b,MB);break;case 105:a.Ob?(U(b,RB),V(b,h+11,g+5,h+9,g+9),V(b,h+9,g+9,h+4,g+9),V(b,h+4,g+9,h+8,g+12),V(b, -h+8,g+12,h+6,g+18),V(b,h+6,g+18,h+11,g+15),V(b,h+12,g+5,h+14,g+9),V(b,h+14,g+9,h+19,g+9),V(b,h+19,g+9,h+15,g+12),V(b,h+15,g+12,h+17,g+18),V(b,h+17,g+18,h+12,g+15),U(b,MB)):hF(a,b,h,g,"123");break;case 114:U(b,TB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);uC(b,d,c,f,f);U(b,MB);iF(a,b,h,g,GB,"i");break;case 201:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); -break;case 203:V(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);V(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:V(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));V(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);V(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:V(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));V(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));V(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:jF(a,b,h,g+2,3);break;case 207:jF(a,b,h,g,4);break; -case 208:jF(a,b,h,g,5);break;case 209:jF(a,b,h,g,1);break;case 210:jF(a,b,h,g,6);break;case 211:jF(a,b,h,g,7);break;case 212:jF(a,b,h,g,8);break;case 213:hF(a,b,h,g,"FG"),a.G=new JC(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!=zE[d]&&iF(a,b,h,g,xE[d],zE[d])} -function kF(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,vE),uC(d,0,0,c,b),a.pb?(U(d,(FB(),KB)),bF(d,-1,0,c,b-1)):(U(d,wE),V(d,0,0,c-1-2,0),U(d,VB(vE)),V(d,0,b-1,c-1,b-1),V(d,c-1,0,c-1,b-1)),lF(d,a.Y),U(d,(FB(),MB)),-1!=a.K.toLowerCase().indexOf(oe)&&U(d,NB),mF(d,a.K,10,15),nF(a.Vb,a.J,a.Z,a.D.b-a.Z))} -function oF(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,vE);uC(d,0,0,c,b);a.pb?(U(d,(FB(),KB)),V(d,0,b-1,c,b-1),e=pF*(a.Z+a.T)+2,V(d,0,e,c,e),V(d,0,e,0,b),V(d,a.Z-1,e,a.Z-1,b-a.Z)):(U(d,wE),V(d,0,0,0,b-1),V(d,0,pF*a.Z,b-1,pF*a.Z),U(d,VB(vE)),V(d,c-1,0,c-1,b-1-a.Z),V(d,0,b-1,c-1,b-1));for(b=3;b<=pF+2;++b)aF(a,d,1,b);nF(a.Vb,a.R,0,2*a.Z+a.T)}} -function qF(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);uC(e,0,0,c,b);d=a.eb?(QC(),TC):(QC(),VC);if((QC(),RC)==(QC(),RC))d==TC?e.b=l:e.b=Eg;d=new dB(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,r=void 0,q=n=void 0,t=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,S=void 0,tb=o=v=r=j=void 0,Y=o=j=void 0,M=h=r=h=void 0,fa=D=S=void 0,J=h=q=r=r=E=t=M=j=Y=Y=v=M=J=q=Y=M=t=fa=q=J=n=S=o=v=v=E=J=void 0, -D=S=1,n=2,fa=3;f.x&&(WE(f),TE(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=P(O(rF(13*f.o.C*j)));sF(f.o,j);f.o.B&&(U(g,(FB(),MB)),bF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=P(O(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(U(g,(tE(),AE)[f.e[j]]),h=g,r=cu(f.K[j]-o/2),Y=cu(f.N[j]-o/2),M=t=o,cF(h,!0),dF(h,eF(h,r,Y,t,M)));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,(tE(),AE)[f.e[h]]),J=f.K[o]-f.K[h],S=f.N[o]-f.N[h],D=Math.sqrt(J* -J+S*S),1>D&&(D=1),S/=D,D=J/D,q=3*fa*S,J=3*fa*D,Y=y(N,m,-1,4,1),r=y(N,m,-1,4,1),Y[0]=cu(f.K[h]+q),r[0]=cu(f.N[h]-J),Y[1]=cu(f.K[o]+q),r[1]=cu(f.N[o]-J),Y[2]=cu(f.K[o]-q),r[2]=cu(f.N[o]+J),Y[3]=cu(f.K[h]-q),r[3]=cu(f.N[h]+J),o=g,h=Y,cF(o,!0),dF(o,tF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){U(g,(FB(),MB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&U(g,(tE(),AE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;M=f.K[h];t=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-M,S=r-t,D=Math.sqrt(J*J+S*S), -1>D&&(D=1),S/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,QB);q=n*S;J=n*D;V(g,P(O(Math.round(M+q))),P(O(Math.round(t-J))),P(O(Math.round(Y+q))),P(O(Math.round(r-J))));V(g,P(O(Math.round(M-q))),P(O(Math.round(t+J))),P(O(Math.round(Y-q))),P(O(Math.round(r+J))));U(g,MB);break;case 3:o=P(O(Math.round(M)));h=P(O(Math.round(t)));Y=P(O(Math.round(Y)));r=P(O(Math.round(r)));V(g,o,h,Y,r);M=P(O(Math.round(fa*S)));t=P(O(Math.round(fa*D)));V(g,o+M,h-t,Y+M,r-t);V(g,o-M,h+t,Y-M,r+t);break;case 9:case 0:for(h= -0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,V(g,P(O(Math.round(v))),P(O(Math.round(E))),P(O(Math.round(v))),P(O(Math.round(E))));lF(g,f.o.n);o=uF(f.o.o);J=f.f[j];h=wb;null!=J&&(h=J);J=YC(f.o.o,h);M=P(O(Math.round((M+Y)/2-J/2)));q=P(O(Math.round((t+r)/2+~~(o/2)-1)));U(g,QB);mF(g,h,M,q);U(g,MB);break;default:if(1==f.C[j]||3==f.C[j])q=fa*S,J=fa*D,E=y(N,m,-1,3,1),v=y(N,m,-1,3,1),E[0]=P(O(Math.round(Y+q))),v[0]=P(O(Math.round(r-J))),E[1]=P(O(Math.round(M))),v[1]=P(O(Math.round(t))),E[2]=P(O(Math.round(Y- -q))),v[2]=P(O(Math.round(r+J))),o=g,h=E,r=v,cF(o,!0),dF(o,tF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=fa*S;J=fa*D;for(h=0;10>h;++h)v=M-(M-Y)/10*h,E=t-(t-r)/10*h,o=h/10,V(g,P(O(Math.round(v+q*o))),P(O(Math.round(E-J*o))),P(O(Math.round(v-q*o))),P(O(Math.round(E+J*o))))}else V(g,P(O(Math.round(M))),P(O(Math.round(t))),P(O(Math.round(Y))),P(O(Math.round(r))))}}D=y(UE,s,-1,f.u+1,1);S=y(N,m,-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],++S[h],++S[o],D[h]=D[h]/S[h]+r/S[h],D[o]= -D[o]/S[o]+n/S[o];lF(g,f.o.n);o=uF(f.o.o);J=y(fu,s,1,f.u+1,0);Y=y(N,m,-1,f.u+1,1);r=y(N,m,-1,f.u+1,1);n=y(vF,s,56,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(rF(2*f.o.C))));for(j=1;j<=f.u;++j)h=wF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=YC(f.o.o,h),n[j]=xF(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<S[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<S[j]&&(E=!1),1==S[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(M=!0),q=h,tb=l,f.o.Lb&& -0<f.y[j]&&(tb+=Zb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<ck(f.B[j])&&(v+=ck(f.B[j])),0<f.B[j]?v+=xa:v+=Ca),M||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=YC(f.o.o,q),v=YC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=xF(f,t,j,q,v,o,M),M=v.d+t+1,q=v.e+o+t,U(g,f.o.u),-1==f.k&&0!=f.e[j]&&U(g,(tE(),AE)[f.e[j]]),uC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(tE(),AE)[f.e[j]]):U(g,(FB(),MB)):U(g,(tE(),xE)[f.c[j]]),mF(g,h,M,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],M=P(O(rF(f.K[j]-q/2))),q=P(O(rF(f.N[j]+~~(o/2)-1))), -U(g,(FB(),QB)),mF(g,ba+f.r[h][1],M+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(FB(),NB):(FB(),TB)),0<f.E&&106!=f.o.d&&(v=n[f.E],bF(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],S=f.N[o]-f.N[h],D=Math.sqrt(J*J+S*S),1>D&&(D=1),S/=D,D=J/D,q=(fa+1)*S,J=(fa+1)*D,E=y(N,m,-1,5,1),v=y(N,m,-1,5,1),E[0]=P(O(rF(f.K[h]+q))),E[1]=P(O(rF(f.K[o]+q))),v[0]=P(O(rF(f.N[h]-J))),v[1]=P(O(rF(f.N[o]-J))),E[3]=P(O(rF(f.K[h]-q))),E[2]=P(O(rF(f.K[o]-q))),v[3]=P(O(rF(f.N[h]+J))),v[2]=P(O(rF(f.N[o]+J))),E[4]= -E[0],v[4]=v[0],106!=f.o.d&&(fa=g,j=E,S=v,fa.o&&(cF(fa,!1),dF(fa,tF(fa,j,S,5,!0)))),106==f.o.d&&yF(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,(FB(),NB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],bF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(FB(),KB)),V(e,c-1,0,c-1,b-1)):(U(e,VB(vE)),V(e,c-1,0,c-1,b-1),U(e,vE),V(e,c-2,0,c-2,b-1),U(e,wE),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(FB(),QB)),V(e,d,~~(b/2),d+48,~~(b/2)),V(e, -d+48,~~(b/2),d+48-6,~~(b/2)+6),V(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new hC(bc,0,13),a.X=new XC(a.U),null!=a.cb&&(d=YC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(FB(),MB)),lF(e,a.U),mF(e,a.cb,c,b)));nF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} -function jF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,m,-1,9,1);n=y(N,m,-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]=cu(c+a*Math.sin(j)),n[f]=cu(d+a*Math.cos(j));f=e+1;b.o&&(cF(b,!1),dF(b,tF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=cu(c+(a-3)*Math.sin(j)),n[f]=cu(d+(a-3)*Math.cos(j));V(b,h[0],n[0],h[1],n[1]);V(b,h[2],n[2],h[3],n[3]);V(b,h[4],n[4],h[5],n[5])}} -function zF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,vE);uC(d,0,0,b,c);a.pb?(U(d,(FB(),KB)),c=14*(a.Z+a.T),bF(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,VB(vE)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,wE),V(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)aF(a,d,b,1),aF(a,d,b,2);a.d=c;nF(a.Vb,a.Rb,0,0)}} -function gF(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);V(a,j,q,f,h);V(a,g,q,f,h);j=~~(n/3);V(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);fF(a,b,c+o-j,f,d-4-j-1,e,h)} -function AF(a,b,c){var d,e,f,g,j,h;BF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=CF(b);b=new eE(b,j,!0);e=l;for(d=1;5>=d;++d)e=DF(b,j);d=EF(KD(no(e.substr(0,3)),10)).b;g=EF(KD(no(e.substr(3,3)),10)).b;DF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=DF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new FF(a,f)}TE(a,1,d,1);TE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new FF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",nE(a),!1;null!=a.j&&a.$&&GF(a.$,a.j,!0);null!=a.k&& -a.$&&GF(a.$,a.k,!1);j=HF(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 IF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];TE(a,1,j,0)}c&&nE(a);return!0}function js(a,b){a.lb=!0;a.K=b}function sF(a,b){100>b&&(!CE[b]&&(CE[b]=new hC(bc,0,b)),!EE[b]&&$t(EE,b,new XC(CE[b])),a.n=CE[b],a.o=EE[b])} -function ns(a,b){var c,d;if(0==b)return!1;QE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:YE(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;JF(a,KF(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Cw("Cannot redo. Index is out of range.");if(!d.b.d)throw new Cw(ec); -d.b=d.b.d;JF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=tv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(js(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=LF(d),MF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=tv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=oc):(js(a,jc+(a.Ib.b+1)+ca+a.Ib.d),d=LF(d),MF(a,d,!1,!0),null!=a.tb&&gE(a.tb,null));break;case 101:a.Mb&&NF(a.Mb);a.Mb=new OF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new PF(a):a.Eb.hc.d._?QF(a.Eb.hc.d):RF(a.Eb);break;case 114:a.c&& -NF(a.c);a.c=new OF(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,SF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=TF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(UE,s,-1,4,1);VE(a.$,d);a.nb=!0;a.$=new IE(a.$);d=cu(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;UF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,VF(a.$,a.$.E),a.$.E=0,RE(a)):0<a.$.F&&(a.nb=!0,WF(a.$,a.$.F),a.$.F=0,RE(a));XF(a.$);break;case 213:a.d= -c;if(!a.F){var e,f,g,j;j=new NC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new GC(c),MC(j,g),g.d=c,ZA(g.e,a);Vz(a,j);a.F=j}YF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(NF(a.p),a.p=null);0==a.$.E&&(a.p=new OF(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.$.E]=0,RE(a)),18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),ZF(a.$,a.$.E,d),RE(a)),XF(a.$))}nE(a);return!0} -function Gr(a){var b,c,d;d=ME(a);c=l;if(a.Gb){var e,f,g;g=Ut([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)TF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+($F(g[1][0],3)+$F(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+aG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+aG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new bG(a,a.gb,a.vb)),c=aG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} -function cG(a,b,c,d){var e;e=c;var f=d,g,j;(g=dG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=$E(a,!0)),a.x):(!a.w&&(a.w=$E(a,!1)),a.w),YF(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=eG(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<=pF+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",nE(a),!0; -if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",nE(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=ns(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.$.E)if(104==a.d)VF(a.$,a.$.E),a.$.E=0,RE(a);else{if(106==a.d)return!0;if(108==a.d)fG(a.$,a.$.E,0),RE(a);else if(157==a.d)fG(a.$,a.$.E,1),RE(a);else if(158==a.d)fG(a.$,a.$.E,-1),RE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= -1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):RE(a);else if(206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(230==a.d)a.P=3,RE(a);else if(233<=a.d&&262>a.d)hG(a.$,!1),RE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;ZF(a.$,a.$.E,uo(a.Eb.f.hc.b.hb,gh));a.$.n=!0;RE(a)}else if(105==a.d)iG(a.$),RE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),1>d.length&&(d=Sc),ZF(a.$,a.$.E, -d)),RE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(0<a.$.F)if(104==a.d)WF(a.$,a.$.F),a.$.F=0,RE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])js(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;VF(d,c);d.b[c]=0}a.$.F=0;RE(a)}else if(201==a.d)jG(a.$,a.$.F),RE(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),RE(a),a.$.C[a.$.F]= -0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,RE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,RE(a);else if(206<=a.d&&229>=a.d)a.P=2,gG(a.$),RE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=uo(a.Eb.f.hc.b.hb,gh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;RE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new ZE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(kG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= -1,a.$.G=1,a.P=1,X(a.$,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.$.P=d,a.P=2,gG(a.$)):300<a.d?(kG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=uo((ks(),ls).hc.b.hb,gh),1>d.length&&(d=Sc),ZF(a.$,1,d))):230==a.d?lG(a,null,!0):233<=a.d&&262>a.d?(kG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,hG(a.$,!0)):wD();RE(a)}else e=!1;e&&(XF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,nE(a))}return e} -function mG(a,b,c,d){var e,f;if(a.A||!a.ib||dG(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.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=nG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ -q*h;h=q*j-r*h;if(0>n)if(1<b.w)VF(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- -r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],X(b,0),WF(b,e),0<nG(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){js(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;X(b,P(O(Math.round(h))));b.j[b.w]=b.u;0<nG(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;js(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= -!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(eG(b)||dG(b))PE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(UE,s,-1,4,1);VE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;QE(a);a.nb=!0;nE(a);a.Tb=c;a.Ub=d;return!0} -function oG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||dG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((tE(),BE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;pG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(pG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= -0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;QE(a);a.nb=!0;nE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} -function qG(a){if(a.A)return!0;a.jb&&(a.jb=!1,RE(a));a.lb=!1;a.Q=qh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=nG(b,b.u),6>b.A[c]&&(rG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),VF(b,b.u));b.D=!1;RE(a)}else a:{var b=a.$,e,f;c=nG(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):js(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],js(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]=P(O(rF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=P(O(rF((b.N[b.G]+b.N[c])/2))))}}XE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,KF(b),b.b.d=c),RE(a),a.s=!1)}else 5==a.P&&(XE(a.$),RE(a));0<a.P&&(a.E=!1,QE(a),a.nb=!0,XF(a.$),sG(a.$),nE(a),a.P=0,a.i=!1);if(BE&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,QE(a),a.nb=!0,nE(a);return!0}function QE(a){a.mb=!1;a.ob=!1;a.nb=!1} -function pG(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,gE(a.sb,L(tG,s,83,[new T(a.f),new T(b)]))} -function uG(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Of)?a.Gb=!1:-1<b.indexOf(mg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); --1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(Jf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Sf)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& -(a.A=!0,a.Z=0,a.db=null,TE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)vG(a.gb[d]),WE(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(bg)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(rd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& -(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++pF;c&&nE(a)} -function nE(a){var 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-II(r[2],d[2],r[3],d[3]),d=II(r[1],d[1],r[3],d[3]),0<a&&0<b?(h[1]=n[1],h[2]=n[2],h[3]=n[3]):0<d&&0>b?(h[1]=n[1],h[2]=n[3],h[3]=n[2]):0>a&&0<d?(h[1]=n[2],h[2]=n[1],h[3]=n[3]):0<b&&0>d?(h[1]=n[2],h[2]=n[3],h[3]=n[1]):0>d&&0<a?(h[1]=n[3],h[2]=n[1],h[3]=n[2]):0>b&&0>a&&(h[1]=n[3],h[2]=n[2],h[3]=n[1])):0<a?(h[1]=n[1],h[2]=n[2]):(h[1]=n[2],h[2]=n[1]);h[0]=c;return h} -function X(a,b){var c,d,e,f,g,j,h,n;kG(a);switch(a.A[a.E]){case 0:a.K[a.u]=a.K[a.E]+21.65*a.o.C;a.N[a.u]=a.N[a.E]+12.5*a.o.C;break;case 1:c=a.H[a.E][1];d=0;2==a.A[c]&&(a.H[c][1]==a.E?d=a.H[c][2]:d=a.H[c][1]);e=a.K[a.E]-a.K[c];f=a.N[a.E]-a.N[c];j=Math.sqrt(e*e+f*f);0.001>j&&(j=0.001);f/=j;e/=j;h=j+25*a.o.C*Math.cos(1.0471975511965976);n=25*a.o.C*Math.sin(1.0471975511965976);g=JI(a,a.E,c);if(3==a.t[g]||204==a.o.d||1!=a.t[g]&&(203==a.o.d||204==a.o.d)||a.q)h=j+25*a.o.C,n=0;0<d&&0<(a.N[d]-a.N[c])*e-(a.K[d]- -a.K[c])*f&&(n=-n);0<b&&0>n?n=-n:0>b&&0<n&&(n=-n);a.K[a.u]=a.K[c]+h*e-n*f;a.N[a.u]=a.N[c]+n*e+h*f;break;case 2:c=y(UE,s,-1,2,1);KI(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==nG(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;js(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= -1;++a.A[a.E];rG(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&jG(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=P(O(rF((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=P(O(rF((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} -function hG(a,b){var 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)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.E=a.u-2,X(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)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,X(a,0),a.q=!1,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&fG(a,a.E,1),X(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,fG(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)X(a,0),a.E= -a.u,X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u-2,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)X(a,0),a.E=a.u,X(a,0),a.c[a.u]=4,a.E=a.u-1,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)X(a,0),a.c[a.u]=5,a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)X(a,0),a.c[a.u]=4,a.E=a.u,X(a,0),a.E=a.u-1,X(a,0),c=3;else if(238==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]= -3,a.q=!1,c=2;else if(249==a.o.d)X(a,0),a.E=a.u,X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)X(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.E=a.u,a.t[a.v]=3,X(a,0),a.q=!1,c=3;else if(242==a.o.d)X(a,0),a.E=a.u,a.q=!0,X(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)X(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)X(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)X(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)X(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)X(a,0),a.c[a.u]=4, -c=1;else if(259==a.o.d)X(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)X(a,0),a.E=a.u,X(a,0),c=2;else if(247==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=3;else if(248==a.o.d)X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),a.E=a.u,X(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,t;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;X(a,0);e=a.K[a.u];g=a.N[a.u];VF(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)kG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], -a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)rG(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];UF(a);a.E=c+d;X(a,0);o=a.K[a.u];q=a.N[a.u];VF(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,t=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=t,r=-a.K[h]*e+a.N[h]*g,t=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=t,a.K[h]+=a.K[n],a.N[h]+=a.N[n];rG(a);a.I[a.v]=n;a.J[a.v]=c+d;UF(a);b&&(VF(a,n),WE(a))}c=4}LI(a,c);a.E=a.G;b&& -(a.E=0)} -function KI(a,b,c,d){var 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 gG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t;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])MI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,MI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){js(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; -return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[JI(a,a.E,a.H[a.E][d])],2<d||1!=b){js(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(UE,s,-1,2,1);KI(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)kG(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= -b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;t=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(t=-t,o=0);q=a.K[b]+r*e-t*g;t=a.N[b]+t*e+r*g;for(d=1;d<=j;++d)kG(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=t+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= -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)kG(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)rG(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[JI(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[JI(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(N,m,-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]=P(O(rF((a.K[b]+a.K[e])/2))),a.O[c]=P(O(rF((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;rG(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]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ -2)));a.O[a.v]=P(O(rF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(rG(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]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(rF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(rG(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]=P(O(rF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(rF((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]&&(VF(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&&LI(a,j);-1<n&&(a.E=n)} -function MI(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)kG(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 LI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=nG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} -function JI(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 NI(a,b,c){var d,e,f,g;e=qh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Lu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Lu(c[d])&&!zu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Fu(c[d],e)&&(b[d]=g,c[d]=qh,++f);if(f==a.u)break}return g==a.u} -function WE(a){var b,c,d;b=y(UE,s,-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{VE(a,b);c=~~(c/2)-P(O(Math.round(b[0])));d=~~(d/2)-P(O(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;XE(a)}} -function VE(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 fG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=OI(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&&js(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?js(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?js(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?js(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:js(a.o,"Charge change not possible on the halogen !");break;case 18:js(a.o, -"Use X button to change charge on the X atom !")}} -function HF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,m,-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(N,m,-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&&VF(a,c);WE(a);js(a.o,"Smaller part(s) removed !");return 1} -function nG(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 sG(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];XF(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),XF(a));4==a.t[d]&&(a.t[d]=1)}} -function II(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 UF(a){var b;PI(a);b=a.t.length;a.L=y(N,m,-1,b,1);a.O=y(N,m,-1,b,1);XE(a);XF(a)} -function kG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,m,-1,c,1),cI(a.c,b,a.c.length),a.c=b,b=y(N,m,-1,c,1),cI(a.B,b,a.B.length),a.B=b,b=y(N,m,-1,c,1),cI(a.y,b,a.y.length),a.y=b,b=y(N,m,-1,c,1),cI(a.e,b,a.e.length),a.e=b,b=y(fu,s,1,c,0),cI(a.d,b,a.d.length),a.d=b,b=y(fu,s,1,c,0),cI(a.p,b,a.p.length),a.p=b,b=y(UE,s,-1,c,1),cI(a.K,b,a.K.length),a.K=b,b=y(UE,s,-1,c,1),cI(a.N,b,a.N.length),a.N=b,b=Ut([c,7]),cI(a.H,b,a.H.length),a.H=b,c=y(N,m,-1,c,1),cI(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 xF(a,b,c,d,e,f,g){var j;j=P(O(rF(a.K[c]-d/2)));g||(j-=e-d);a=P(O(rF(a.N[c]-~~(f/2))));return new EA(j-1-b,a-b,e+1+2*b,f+2*b)} -function rG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,m,-1,b,1),cI(a.I,c,a.I.length),a.I=c,c=y(N,m,-1,b,1),cI(a.J,c,a.J.length),a.J=c,c=y(N,m,-1,b,1),cI(a.t,c,a.t.length),a.t=c,c=y(N,m,-1,b,1),cI(a.C,c,a.C.length),a.C=c,c=y(N,m,-1,b,1),cI(a.L,c,a.L.length),a.L=c,c=y(N,m,-1,b,1),cI(a.O,c,a.O.length),a.O=c,b=y(fu,s,1,b,0),cI(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 aG(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+=(tE(),aa);j+="JME 2013-10-12 "+new qI+"\n \n";j+=$F(a.u,3)+$F(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+=xG(0.055999999999999994*(a.K[e]-c),10,4)+xG(0.055999999999999994*(g-a.N[e]),10,4)+xG(0,10,4);h=wF(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"+$F(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=$F(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:QI(a,e)&&(g=2),c=$F(a.I[e],3)+$F(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=$F(a.J[e],3)+$F(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=$F(a.J[e],3)+$F(a.I[e],3)),j+=c+$F(g,3)+$F(d,3)+" 0 0 0\n"; -for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+$F(e,4)+$F(a.B[e],4)+aa);return j+"M END\n"} -function zG(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,S,tb,Y,M,fa,Ec,fg,yb,Nd,Od,Pd,Ya,Fc;r=y(N,m,-1,a.u+10,1);q=y(N,m,-1,a.u+10,1);n=y(N,m,-1,a.u+1,1);o=y(N,m,-1,7,1);yb=y(N,m,-1,a.u+1,1);v=y(RI,s,-1,a.u+1,2);D=y(RI,s,-1,a.v+1,2);fa=0;if(0==a.u)return l;HF(a,!0);fg=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){fg=!1;break}if(a.o.t&&fg){SI(a);sG(a);TI(a,D);UI(a,v,D);var Ib,td,gf,$b,ye,ud,vd,kb,MJ,Ud,w,ya,Qm,Rm,et,nf,Pa,Sm,Tm,Ic,Um;Ib=y(N,m,-1,a.u+1,1);td=y(N,m,-1,a.u+1,1);kb=y(VI,s,-1,a.u+1,3);var ft=a.u,Vm, -th,gt,rg,Fj,Ge,of;Fj=y(VI,s,-1,ft+2,3);Ge=y(N,m,-1,100,1);of=5;rg=0;Ge[0]=3;Fj[1]=sh;Fj[2]=zh;gt=2;if(!(3>ft))for(;of<Ge[rg]*Ge[rg];){th=0;for(Vm=!0;Vm&&th<=rg&&of>=Ge[th]*Ge[th];)0==of%Ge[th]?Vm=!1:++th;if(Vm){Fj[++gt]=Iu(of);if(gt>=ft)break;rg<Ge.length-1&&(++rg,Ge[rg]=of)}of+=2}for(w=1;w<=a.u;++w){for(ya=Tm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Tm*=a.i[ya]);Sm=a.c[w];18==Sm&&(Um=a.p[w],ud=Um.charCodeAt(0)-65+1,vd=0,1<Um.length&&(vd=Um.charCodeAt(1)-97),0>ud&&(ud=0),0>vd&&(vd=0),Sm=28*ud+vd); -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);Ic=1;kb[w]=Iu(Tm);Ic*=126;kb[w]=Du(kb[w],Iu(a.y[w]*Ic));Ic*=7;kb[w]=Du(kb[w],Iu(nf*Ic));Ic*=7;kb[w]=Du(kb[w],Iu(Sm*Ic));Ic*=783;kb[w]=Du(kb[w],Iu(a.A[w]*Ic))}for(ye=0;!NI(a,Ib,kb);){et=!1;for(w=1;w<=a.u;++w)Ib[w]!=td[w]&&(td[w]=Ib[w],et=!0);if(et){for(w=1;w<=a.u;++w){kb[w]=rh;for(ya=1;ya<=a.A[w];++ya)kb[w]=Mu(kb[w],Fj[Ib[a.H[w][ya]]])}ye=0}else if(0<ye){for(w=1;w<=a.u;++w)kb[w]=rh;w=1;a:for(;w<=a.u- -1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){kb[w]=sh;break a}}else{for(w=1;w<=a.u;++w){kb[w]=rh;for(ya=1;ya<=a.A[w];++ya)gf=a.H[w][ya],kb[w]=Mu(kb[w],Iu(a.c[gf]*a.i[JI(a,w,gf)]))}ye=1}NI(a,Ib,kb);for(w=1;w<=a.u;++w)kb[w]=Iu(td[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)td[w]=Ib[w];for(Pa=1;Pa<=a.u;++Pa)for(w=1;w<=a.u;++w)if(td[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];td[w]=td[Pa];td[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]&&(Ud=a.I[w],a.I[w]=a.J[w],a.J[w]=Ud,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){Rm=Qm= -a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Qm?(Qm=a.I[ya],Rm=a.J[ya],$b=ya):a.I[ya]==Qm&&a.J[ya]<Rm&&(Rm=a.J[ya],$b=ya);Ud=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Ud;Ud=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Ud;Ud=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Ud;Ud=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Ud;MJ=a.f[w];a.f[w]=a.f[$b];a.f[$b]=MJ}UF(a);XF(a);TI(a,D);UI(a,v,D)}else{TI(a,D);a.i=y(N,m,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,m,-1,a.u+1,1);Fc=1;a.b[1]=1;for(Y=0;;){M=0;for(t=1;t<=a.A[c];++t)if(g=a.H[c][t],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=yb[c]){Ec=!0;for(J=1;J<=fa;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ec=!1;break}Ec&&(++fa,r[fa]=c,q[fa]=g)}}else o[++M]=g;if(0==M){if(Fc==a.u)break;c=n[Y--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Fc;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=JI(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=JI(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Fc}}yb=y(N,m,-1,a.u+1,1);b=y(N,m,-1,a.u+1,1);S=y(RI,s,-1,a.u+1,2);Nd=y(RI,s,-1,a.u+1,2);f=Fc=Y=0;for(t= -1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(yb[c]=f);b[++Fc]=c;for(a.b[c]=0;;){M=e=0;tb=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=fa;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Y)break a;Nd[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,S[e]=!0)}Od=y(N,m,-1,a.v+1,1);Pd=y(N,m,-1,a.u+1,1);if(a.o.Pb){var OJ=yb,SN=fa,ht,PJ,uh,He,it,jt,Na,Gj,kt;uh=y(N,m,-1,a.u+1,1);for(Na=1;Na<=a.u;++Na)uh[b[Na]]=Na;it=y(RI,s,-1, -a.v+1,2);for(Na=1;Na<=a.u;++Na)ht=b[Na],PJ=OJ[ht],He=JI(a,ht,PJ),0!=He&&(WI(a,He,uh,Od,D),it[He]=!0);for(Na=1;Na<=a.v;++Na)it[Na]||WI(a,Na,uh,Od,D);Na=1;a:for(;Na<=a.u;++Na)if(!(2>a.A[Na]||4<a.A[Na])){jt=kt=0;for(Gj=1;Gj<=a.A[Na];++Gj){He=JI(a,Na,a.H[Na][Gj]);if(5==a.i[He])continue a;1==a.t[He]&&0!=XI(a,He,Na)&&++kt;2==a.t[He]&&(jt=a.H[Na][Gj])}if(0!=kt)if(0<jt){var ka=a,RJ=Na,pf=uh,Xc=Pd,mc=void 0,Hj=void 0,Jc=void 0,Ie=void 0,Kc=void 0,Wm=void 0,Xm=void 0,Ym=void 0,Vd=void 0,Yc=void 0,Zc=void 0, -lt=void 0,Ij=void 0,Wd=void 0,Jj=void 0,Je=void 0,Kj=void 0,mt=void 0,Lj=void 0,Ke=void 0,SJ=void 0,qf=void 0,TJ=void 0,nt=void 0,Mj=void 0,rf=void 0,Zc=1,Hj=RJ,mc=y(N,m,-1,ka.u+1,1);for(mc[1]=RJ;;){lt=!1;for(Yc=1;Yc<=ka.A[Hj];++Yc)if(Jc=ka.H[Hj][Yc],!(Jc==mc[1]||Jc==mc[Zc-1]))if(Ie=JI(ka,Hj,Jc),2==ka.t[Ie]&&5!=ka.i[Ie]){Hj=mc[++Zc]=Jc;lt=!0;break}if(!lt)break}if(!(0==Zc%2||2>ka.A[mc[Zc]]||3<ka.A[mc[Zc]])){rf=mc[1];Kc=mc[~~((Zc+1)/2)];Vd=mc[Zc];qf=Ke=Je=Wd=0;nt=mt=!1;for(Yc=1;Yc<=ka.A[rf];++Yc)Jc= -ka.H[rf][Yc],Ie=JI(ka,rf,Jc),1!=ka.t[Ie]||5==ka.i[Ie]||(0==Wd?Wd=Jc:Je=Jc);0<pf[Je]&&pf[Wd]>pf[Je]&&(Wm=Wd,Wd=Je,Je=Wm);Ij=Wd;0==Wd&&(Ij=Je,mt=!0);for(Yc=1;Yc<=ka.A[Vd];++Yc)Jc=ka.H[Vd][Yc],Ie=JI(ka,Vd,Jc),1!=ka.t[Ie]||5==ka.i[Ie]||(0==Ke?Ke=Jc:qf=Jc);0<pf[qf]&&pf[Ke]>pf[qf]&&(Wm=Ke,Ke=qf,qf=Wm);Lj=Ke;0==Ke&&(Lj=qf,nt=!0);Jj=XI(ka,JI(ka,rf,Wd),rf);Kj=XI(ka,JI(ka,rf,Je),rf);SJ=XI(ka,JI(ka,Vd,Ke),Vd);TJ=XI(ka,JI(ka,Vd,qf),Vd);1<(0>Jj+Kj?-(Jj+Kj):Jj+Kj)||0!=SJ||0!=TJ?js(ka.o,"Bad stereoinfo on allene !"): -(Xm=ka.K[mc[Zc-1]]-ka.K[Vd],Ym=ka.N[mc[Zc-1]]-ka.N[Vd],Mj=Math.sqrt(Xm*Xm+Ym*Ym),0.001>Mj&&(Mj=0.001),0<(ka.N[Lj]-ka.N[mc[Zc-1]])*(Xm/Mj)-(ka.K[Lj]-ka.K[mc[Zc-1]])*(Ym/Mj)?Xc[Kc]=1:Xc[Kc]=-1,mt&&(Xc[Kc]*=-1),nt&&(Xc[Kc]*=-1),Ij==Wd&&0>Jj&&(Xc[Kc]*=-1),Ij==Je&&0>Kj&&(Xc[Kc]*=-1),pf[Ij]>pf[Lj]&&(Xc[Kc]*=-1))}}else b:{var vb=a,ab=Na,ot=OJ,UJ=uh,VJ=r,WJ=q,TN=SN,Zm=Pd,$m=void 0,$c=void 0,pt=void 0,vh=void 0,Ba=void 0,wh=void 0,xd=void 0,Nj=void 0,Xd=void 0,Qb=void 0,ja=void 0,ha=void 0,Le=void 0,an=void 0, -ad=void 0,K=void 0,bn=void 0,ha=y(N,m,-1,4,1),an=y(N,m,-1,4,1),Oj=void 0,bd=void 0,cn=void 0,dn=void 0,qt=void 0,Pj=void 0,Pj=-1;0<ot[ab]&&(ha[++Pj]=ot[ab]);for(bd=1;bd<=TN;++bd)VJ[bd]==ab&&(ha[++Pj]=WJ[bd]),WJ[bd]==ab&&(ha[++Pj]=VJ[bd]);for(bd=Pj+1;bd<vb.A[ab];++bd){qt=vb.u+1;cn=1;c:for(;cn<=vb.A[ab];++cn){Oj=vb.H[ab][cn];for(dn=0;dn<bd;++dn)if(Oj==ha[dn])continue c;UJ[Oj]<qt&&(qt=UJ[Oj],ha[bd]=Oj)}}0==ot[ab]&&0<vb.y[ab]?(ha[3]=ha[2],ha[2]=ha[1],ha[1]=ha[0],ha[0]=-1):0<vb.y[ab]&&(ha[3]=ha[2],ha[2]= -ha[1],ha[1]=-1);for(Ba=Nj=wh=vh=bn=xd=Qb=0;4>Ba;++Ba)0>=ha[Ba]||($m=JI(vb,ab,ha[Ba]),an[Ba]=XI(vb,$m,ab),0<an[Ba]?(++Qb,bn=ha[Ba],wh=ha[Ba]):0>an[Ba]?(++xd,vh=ha[Ba],wh=ha[Ba]):Nj=ha[Ba]);Xd=Qb+xd;K=y(N,m,-1,4,1);ad=0;if(3==vb.A[ab]){if(1==Qb&&1==xd||3==Xd&&0<Qb&&0<xd){js(vb.o,"Error in C3H stereospecification !");break b}Le=ha[0];1==Xd?Le=wh:2==Xd&&(Le=Nj);ja=HI(vb,ab,Le,ha);K[0]=wh;K[1]=-1;K[2]=ja[2];K[3]=ja[1];0<Qb?ad=1:ad=-1}else if(4==vb.A[ab])if(1==Xd)ja=HI(vb,ab,wh,ha),K[0]=ja[0],K[1]=ja[3], -K[2]=ja[2],K[3]=ja[1],0<Qb?ad=1:ad=-1;else{Le=ha[0];1<Nj&&(Le=Nj);1==Qb?Le=bn:1==xd&&(Le=vh);ja=HI(vb,ab,Le,ha);$c=y(N,m,-1,4,1);for(Ba=0;4>Ba;++Ba)$m=JI(vb,ab,ja[Ba]),$c[Ba]=XI(vb,$m,ab);if(4==Xd){if(0==Qb||0==xd){js(vb.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==xd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],ad=$c[0];else{for(Ba=0;4>Ba;++Ba)-1==$c[Ba]&&($c[Ba]=0);Xd=2}}else if(3==Xd)if(3==Qb||3==xd)K[0]=ja[0],K[1]=ja[3],K[2]=ja[2],K[3]=ja[1],0<Qb?ad=-1:ad=1;else{1==Qb?Qb=pt=1:xd= -pt=-1;for(Ba=0;4>Ba;++Ba)$c[Ba]==pt&&($c[Ba]=0);Xd=2}if(2==Xd)if(1==Qb&&1==xd)ja[1]==vh?(ja[1]=ja[2],ja[2]=ja[3]):ja[2]==vh&&(ja[2]=ja[3]),K[0]=bn,K[1]=vh,K[2]=ja[2],K[3]=ja[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){js(vb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(K[0]=ja[0],K[1]=ja[2],K[2]=ja[1],K[3]=ja[3]):(K[0]=ja[1],K[1]=ja[3],K[2]=ja[2],K[3]=ja[0]);1<Qb?ad=1:ad=-1}}var qb=void 0;ha[0]==K[1]?(qb=K[0],K[0]=K[1],K[1]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[0]==K[2]?(qb=K[2],K[2]=K[0], -K[0]=qb,qb=K[1],K[1]=K[3],K[3]=qb):ha[0]==K[3]&&(qb=K[3],K[3]=K[0],K[0]=qb,qb=K[1],K[1]=K[2],K[2]=qb);ha[1]==K[2]?(qb=K[1],K[1]=K[2],K[2]=qb,qb=K[2],K[2]=K[3],K[3]=qb):ha[1]==K[3]&&(qb=K[1],K[1]=K[3],K[3]=qb,qb=K[2],K[2]=K[3],K[3]=qb);K[2]==ha[2]?Zm[ab]=1:K[2]==ha[3]?Zm[ab]=-1:js(vb.o,"Error in stereoprocessing ! - t30");Zm[ab]*=ad}}}Ya=new bI;j=y(N,m,-1,a.u+1,1);for(t=1;t<=a.u;++t)j[b[t]]=t;for(t=1;t<=a.u;++t){c=b[t];S[c]&&(Ya.b.b+=ua);0<yb[t]&&YI(a,c,yb[c],Ya,Od);var xh=v[c],Kb=void 0,Qj=void 0, -yh=void 0,W=void 0,W=Sc,Kb=!1;0!=a.B[c]&&(Kb=!0);0!=Pd[c]&&(Kb=!0);yh=-1;for(Qj=1;Qj<=a.z;++Qj)if(a.r[Qj][0]==c){yh=a.r[Qj][1];break}-1<yh&&(Kb=!0);a.o.Ob&&0<a.e[c]&&(Kb=!0,yh=1);switch(a.c[c]){case 2:W=Eb;break;case 3:xh?W="c":W=Hb;break;case 4:xh?(W=Kf,0<a.y[c]&&(Kb=!0)):W=kc;break;case 5:xh?W="o":W=sc;break;case 7:xh?(W="p",0<a.y[c]&&(Kb=!0)):W=uc;break;case 8:xh?W=xg:W=Hc;break;case 13:xh?W=Ag:W=Mc;Kb=!0;break;case 6:W=Nc;Kb=!0;break;case 9:W=Vb;break;case 10:W=Nb;break;case 11:W=Gb;break;case 12:W= -cc;break;case 1:W=Zb;Kb=!0;break;case 19:W=vc;Kb=!0;break;case 20:W=wc;Kb=!0;break;case 21:W=xc;Kb=!0;break;case 22:W=yc;Kb=!0;break;case 18:Kb=!0,W=a.p[c],(H(W,wa)||H(W,ed)||H(W,zb))&&(Kb=!1)}Kb&&(W=Tc+W,1==Pd[c]?W+=xb:-1==Pd[c]&&(W+="@@"),1==a.y[c]?W+=Zb:1<a.y[c]&&(W+=Zb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<ck(a.B[c])&&(W+=ck(a.B[c]))),-1<yh&&(W+=nb+yh),W+=Wc);En(Ya.b,W);for(E=1;E<=fa;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&YI(a,r[E],q[E],Ya,Od),9<E&&(Ya.b.b+="%"),Dn(Ya,l+ -(new T(E)).b);Nd[c]&&(Ya.b.b+=va)}return Ya.b.b}function yG(a){a=new IE(a);UF(a);return a} -function VF(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)YE(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 WF(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]&&VF(a,c);0==a.A[d]&&VF(a,d)} -function SI(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=JI(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&VF(a,c)}}}function PI(a){var b;b=a.c.length;a.H=Ut([b,7]);a.A=y(N,m,-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 UI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,m,-1,a.v+1,1);r=y(RI,s,-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[JI(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(zb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(RI,s,-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(RI,s,-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:QI(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(RI,s,-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 XE(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=P(O(rF((a.K[b]+a.K[c])/2))),a.O[d]=P(O(rF((a.N[b]+a.N[c])/2)))}function TI(a,b){var c;for(c=1;c<=a.v;++c)yF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} -function wF(a,b){var c;c=(tE(),zE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function QI(a,b){return 2==a.t[b]?!0:!1}function yF(a,b,c){var d,e,f,g;g=1;a.b=y(N,m,-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 iG(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=Ut([b+5,2]),cI(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 SF(a){var b;a.z=0;a.s=0;zG(a);for(b=1;b<=a.u;++b)a.E=b,iG(a);a.E=0} -function TF(a){var b,c;b=y(UE,s,-1,4,1);VE(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 PE(a,b){var c,d,e,f,g,j,h,n;c=y(UE,s,-1,4,1);VE(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;VE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} -function vG(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 ZF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Tc)&&WH(c,Wc))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(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(nb);e=c.indexOf(Zb);g=bk(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=ww(c,d+1);try{a.o.z=KD(j,10)}catch(h){if(h=Xi(h),A(h,80))a.o.z=0;else throw h;}a.E=b;iG(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]=H(d,Hb)?3:H(d,Eb)?2:H(d,kc)?4:H(d,sc)?5:H(d,uc)?7:H(d,Hc)?8:H(d,Vb)?9:H(d,Nb)?10:H(d,Gb)?11:H(d,cc)?12:H(d,Zb)?1:H(d,Mc)?13:H(d,Nc)?6:H(d,vc)?19:H(d,wc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=HH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=HH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=HH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=HH(c,g++);for(;45==e;)--d,e=HH(c,g++)}a.B[b]=d}}} -function GF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new fE(b);try{for(;b.k=ZD(b,b.b),b.k<b.j;)d=EF(KD(bE(b),10)).b,c=e=EF(KD(bE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Xi(f),A(f,80))Bn(f);else throw f;}}function YI(a,b,c,d,e){b=JI(a,b,c);5!=a.i[b]&&QI(a,b)?d.b.b+=sb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=wb,a=a.f[b],null!=a&&(e=a),En(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Vc)} -function jG(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,js(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:js(a.o,"Stereomarking allowed only on single and double bonds!")} -function WI(a,b,c,d,e){var f,g,j,h,n,o,r,q,t;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=JI(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=JI(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=JI(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=JI(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,t=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=t?0-t:t))js(a.o,"Not unique E/Z geometry !");else{j=JI(a,b,e);f=JI(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=JI(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<t||0>r&&0>t?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function OI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=JI(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(QI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function XI(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 XF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=OI(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 ZE(a){GI(this);this.o=a;this.z=this.v=this.u=0} -function FF(a,b){var c,d,e,f,g,j,h;ZE.call(this,a);f=l;j=CF(b);if(null!=j){h=new eE(b,j,!0);for(e=1;4>=e;++e)f=DF(h,j);g=EF(KD(no(f.substr(0,3)),10)).b;c=EF(KD(no(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)kG(this),f=DF(h,j),this.K[e]=(new TH(QH(no(f.substr(0,10))))).b,this.N[e]=-(new TH(QH(no(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=no(f.substr(31,d-31)),ZF(this,e,d),62<=f.length&&(f=no(f.substr(60,3)),0<f.length&&(f=EF(KD(f,10)).b,0<f&&(this.E=e,a.z=f,iG(this),this.E=0)));for(e=1;e<=c;++e)rG(this), -f=DF(h,j),this.I[e]=EF(KD(no(f.substr(0,3)),10)).b,this.J[e]=EF(KD(no(f.substr(3,3)),10)).b,g=EF(KD(no(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=EF(KD(no(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);PI(this);vG(this);WE(this);for(UF(this);(h.k=ZD(h,h.b),h.k<h.j)&&!(null==(f=bE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new 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