RubyGems - lazar-gui - Versions diffs - 1.0.2 → 1.1.3 - Mend

lazar-gui 1.0.2 → 1.1.3

Files changed (185) hide show

data/public/jsme/98150D1CD230B36339E35812F0BD3D0E.cache.html DELETED

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-1>D&&(D=1),R/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&U(g,aB);q=n*R;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,XA);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(ea*R)));t=P(O(Math.round(ea*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))));wE(g,f.o.n);o=FE(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=iC(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,aB);xE(g,h,M,q);U(g,XA);break;default:if(1==f.C[j]||3==f.C[j])q=ea*R,J=ea*D,E=y(N,s,-1,3,1),v=y(N,s,-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,nE(o,!0),oE(o,EE(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*R;J=ea*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(eE,m,-1,f.u+1,1);R=y(N,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++R[h],++R[o],D[h]=D[h]/R[h]+r/R[h],D[o]=
-D[o]/R[o]+n/R[o];wE(g,f.o.n);o=FE(f.o.o);J=y(yt,m,1,f.u+1,0);Y=y(N,s,-1,f.u+1,1);r=y(N,s,-1,f.u+1,1);n=y(GE,m,55,f.u+1,0);t=2;1!=f.o.C&&(t=P(O(CE(2*f.o.C))));for(j=1;j<=f.u;++j)h=HE(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]=iC(f.o.o,h),n[j]=IE(f,t,j,Y[j],Y[j],o,!1)):(M=D[j]<f.K[j],E=!0,1<R[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<R[j]&&(E=!1),1==R[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,ub=l,f.o.Lb&&
-0<f.y[j]&&(ub+=Vb,1<f.y[j]&&(ub+=f.y[j])),v=l,0!=f.B[j]&&(1<Uj(f.B[j])&&(v+=Uj(f.B[j])),0<f.B[j]?v+=xa:v+=Ca),M||!E?h=h+ub+v+l:h=v+ub+l+h,E||(q=h),J[j]=h,q=iC(f.o.o,q),v=iC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=IE(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,(ED(),LD)[f.e[j]]),FB(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?U(g,(ED(),LD)[f.e[j]]):U(g,(QA(),XA)):U(g,(ED(),ID)[f.c[j]]),xE(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(CE(f.K[j]-q/2))),q=P(O(CE(f.N[j]+~~(o/2)-1))),
-U(g,(QA(),aB)),xE(g,ba+f.r[h][1],M+v,q);if(0<f.E||0<f.F)if(U(g,104==f.o.d?(QA(),YA):(QA(),dB)),0<f.E&&106!=f.o.d&&(v=n[f.E],mE(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],R=f.N[o]-f.N[h],D=Math.sqrt(J*J+R*R),1>D&&(D=1),R/=D,D=J/D,q=(ea+1)*R,J=(ea+1)*D,E=y(N,s,-1,5,1),v=y(N,s,-1,5,1),E[0]=P(O(CE(f.K[h]+q))),E[1]=P(O(CE(f.K[o]+q))),v[0]=P(O(CE(f.N[h]-J))),v[1]=P(O(CE(f.N[o]-J))),E[3]=P(O(CE(f.K[h]-q))),E[2]=P(O(CE(f.K[o]-q))),v[3]=P(O(CE(f.N[h]+J))),v[2]=P(O(CE(f.N[o]+J))),E[4]=
-E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,R=v,ea.o&&(nE(ea,!1),oE(ea,EE(ea,j,R,5,!0)))),106==f.o.d&&JE(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;U(g,(QA(),YA));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],mE(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(U(e,(QA(),VA)),V(e,c-1,0,c-1,b-1)):(U(e,fB(GD)),V(e,c-1,0,c-1,b-1),U(e,GD),V(e,c-2,0,c-2,b-1),U(e,HD),V(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),U(e,(QA(),aB)),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 sB(Wb,0,13),a.X=new hC(a.U),null!=a.cb&&(d=iC(a.X,a.cb),c=P(O(Math.round((c-d)/2))),b-=13,U(e,(QA(),XA)),wE(e,a.U),xE(e,a.cb,c,b)));yE(a.Vb,a.db,a.Z,2*a.Z+a.T)}}
-function uE(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(N,s,-1,9,1);n=y(N,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]=vt(c+a*Math.sin(j)),n[f]=vt(d+a*Math.cos(j));f=e+1;b.o&&(nE(b,!1),oE(b,EE(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=vt(c+(a-3)*Math.sin(j)),n[f]=vt(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 KE(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;U(d,GD);FB(d,0,0,b,c);a.pb?(U(d,(QA(),VA)),c=14*(a.Z+a.T),mE(d,c,0,b-c-1,2*a.Z+a.T-1)):(U(d,fB(GD)),V(d,b-1,0,b-1,c-1),V(d,0,c-1,b-1-2,c-1),U(d,HD),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)lE(a,d,b,1),lE(a,d,b,2);a.d=c;yE(a.Vb,a.Rb,0,0)}}
-function rE(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);qE(a,b,c+o-j,f,d-4-j-1,e,h)}
-function LE(a,b,c){var d,e,f,g,j,h;ME(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=NE(b);b=new pD(b,j,!0);e=l;for(d=1;5>=d;++d)e=OE(b,j);d=PE(VC($n(e.substr(0,3)),10)).b;g=PE(VC($n(e.substr(3,3)),10)).b;OE(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=OE(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new QE(a,f)}dE(a,1,d,1);dE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new QE(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",yD(a),!1;null!=a.j&&a.$&&RE(a.$,a.j,!0);null!=a.k&&
-a.$&&RE(a.$,a.k,!1);j=SE(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new TE(a,a.$,e)}a.f=1;a.$=a.gb[a.f];dE(a,1,j,0)}c&&yD(a);return!0}function Cr(a,b){a.lb=!0;a.K=b}function DE(a,b){100>b&&(!ND[b]&&(ND[b]=new sB(Wb,0,b)),!PD[b]&&st(PD,b,new hC(ND[b])),a.n=ND[b],a.o=PD[b])}
-function Gr(a,b){var c,d;if(0==b)return!1;aE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:iE(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;UE(a,VE(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 Uv("Cannot redo. Index is out of range.");if(!d.b.d)throw new Uv(Zb);
-d.b=d.b.d;UE(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Cr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=WE(d),XE(a,d,!1,!0),null!=a.tb&&rD(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Lu(d,d.b)):d=null;null==d?(a.lb=!0,a.K=ic):(Cr(a,ec+(a.Ib.b+1)+ca+a.Ib.d),d=WE(d),XE(a,d,!1,!0),null!=a.tb&&rD(a.tb,null));break;case 101:a.Mb&&YE(a.Mb);a.Mb=new ZE(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new $E(a):a.Eb.hc.d._?aF(a.Eb.hc.d):bF(a.Eb);break;case 114:a.c&&
-YE(a.c);a.c=new ZE(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,cF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=dF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(eE,m,-1,4,1);fE(a.$,d);a.nb=!0;a.$=new TD(a.$);d=vt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;eF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,fF(a.$,a.$.E),a.$.E=0,bE(a)):0<a.$.F&&(a.nb=!0,gF(a.$,a.$.F),a.$.F=0,bE(a));hF(a.$);break;case 213:a.d=
-c;if(!a.F){var e,f,g,j;j=new YB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new RB(c),XB(j,g),g.d=c,jA(g.e,a);fz(a,j);a.F=j}iF(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(YE(a.p),a.p=null);0==a.$.E&&(a.p=new ZE(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.$.E]=0,bE(a)),18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),jF(a.$,a.$.E,d),bE(a)),hF(a.$))}yD(a);return!0}
-function Zq(a){var b,c,d;d=XD(a);c=l;if(a.Gb){var e,f,g;g=mt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)dF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(kF(g[1][0],3)+kF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+lF(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+lF(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new mF(a,a.gb,a.vb)),c=lF(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c}
-function nF(a,b,c,d){var e;e=c;var f=d,g,j;(g=oF(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=kE(a,!0)),a.x):(!a.w&&(a.w=kE(a,!1)),a.w),iF(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=pF(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=AE+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",yD(a),!0;
-if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",yD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Gr(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)fF(a.$,a.$.E),a.$.E=0,bE(a);else{if(106==a.d)return!0;if(108==a.d)qF(a.$,a.$.E,0),bE(a);else if(157==a.d)qF(a.$,a.$.E,1),bE(a);else if(158==a.d)qF(a.$,a.$.E,-1),bE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P=
-1,X(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):bE(a);else if(206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(230==a.d)a.P=3,bE(a);else if(233<=a.d&&262>a.d)sF(a.$,!1),bE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;jF(a.$,a.$.E,co(a.Eb.f.hc.b.hb,$g));a.$.n=!0;bE(a)}else if(105==a.d)tF(a.$),bE(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),1>d.length&&(d=Pc),jF(a.$,a.$.E,
-d)),bE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(0<a.$.F)if(104==a.d)gF(a.$,a.$.F),a.$.F=0,bE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Cr(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;fF(d,c);d.b[c]=0}a.$.F=0;bE(a)}else if(201==a.d)uF(a.$,a.$.F),bE(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),bE(a),a.$.C[a.$.F]=
-0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,bE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,bE(a);else if(206<=a.d&&229>=a.d)a.P=2,rF(a.$),bE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=co(a.Eb.f.hc.b.hb,$g);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;bE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new jE(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(vF(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.$.P=d,a.P=2,rF(a.$)):300<a.d?(vF(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=co((Dr(),Er).hc.b.hb,$g),1>d.length&&(d=Pc),jF(a.$,1,d))):230==a.d?wF(a,null,!0):233<=a.d&&262>a.d?(vF(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,sF(a.$,!0)):HC();bE(a)}else e=!1;e&&(hF(a.$),a.mb=!1,a.ob=!1,a.nb=!0,yD(a))}return e}
-function xF(a,b,c,d){var e,f;if(a.A||!a.ib||oF(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=yF(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)fF(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),gF(b,e),0<yF(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){Cr(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<yF(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Cr(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(pF(b)||oF(b))$D(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(eE,m,-1,4,1);fE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;aE(a);a.nb=!0;yD(a);a.Tb=c;a.Ub=d;return!0}
-function zF(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||oF(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,t=void 0,n=void 0,r=0,t=((ED(),MD)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<t&&(t=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<t&&(t=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;AF(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(AF(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E=
-0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;aE(a);a.nb=!0;yD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}}
-function BF(a){if(a.A)return!0;a.jb&&(a.jb=!1,bE(a));a.lb=!1;a.Q=jh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=yF(b,b.u),6>b.A[c]&&(CF(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),fF(b,b.u));b.D=!1;bE(a)}else a:{var b=a.$,e,f;c=yF(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):Cr(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Cr(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(CE((b.K[b.G]+b.K[c])/2))),b.O[b.v]=P(O(CE((b.N[b.G]+b.N[c])/2))))}}hE(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,VE(b),b.b.d=c),bE(a),a.s=!1)}else 5==a.P&&(hE(a.$),bE(a));0<a.P&&(a.E=!1,aE(a),a.nb=!0,hF(a.$),DF(a.$),yD(a),a.P=0,a.i=!1);if(MD&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,aE(a),a.nb=!0,yD(a);return!0}function aE(a){a.mb=!1;a.ob=!1;a.nb=!1}
-function AF(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,rD(a.sb,L(EF,m,82,[new T(a.f),new T(b)]))}
-function FF(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(If)?a.Gb=!1:-1<b.indexOf(gg)&&(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(Df)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Mf)&&(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,dE(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)GF(a.gb[d]),gE(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(Wf)&&(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&&++AE;c&&yD(a)}
-function yD(a){var b,c,d,e;b=cA(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.He(a.db,d,c),a.A&&e&&dE(a,1,a.vb,0),BE(a),a.A||(a.Rb=a.He(a.Rb,b.c,2*a.Z+a.T),KE(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.He(a.R,a.Z,c),zE(a),a.J=a.He(a.J,d,a.Z),vE(a))):(BE(a),a.A||(vE(a),a.E&&(KE(a),zE(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0}
-function HF(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=dF(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=HE(c,h);c.o.N&&0<c.y[h]&&(j+=Vb,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ca,1<Uj(c.B[h])&&(j+=Uj(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+IF(0.055999999999999994*c.K[h],0,2)+ba+IF(0.055999999999999994*-c.N[h],
-0,2)}for(h=1;h<=c.v;++h)f=c.I[h],g=c.J[h],n=c.t[h],1==c.C[h]?n=-1:2==c.C[h]?n=-2:3==c.C[h]?(n=-1,j=f,f=g,g=j):4==c.C[h]?(n=-2,j=f,f=g,g=j):10==c.C[h]&&(n=-5),9==c.t[h]&&(n=c.C[h]),o+=ba+f+ba+g+ba+n;c=o;0<c.length&&(0<e.length&&(e+=hh),e+=c)}return e}function SD(a,b){var c,d,e;e=l;for(c=1;c<=a.vb;++c){if(0<b&&(d=dF(a.gb[c]),d!=b))continue;d=void 0;d=JF(a.gb[c]);d=KF(d);0<d.length&&(0<e.length&&(e+=Wa),e+=d)}return e}
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-(a.E=0)}
-function VH(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 rF(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])XH(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,X(a,0),a.E=a.u,XH(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Cr(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[UH(a,a.E,a.H[a.E][d])],2<d||1!=b){Cr(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(eE,m,-1,2,1);VH(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)vF(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)vF(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)vF(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)CF(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[UH(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[UH(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,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]=P(O(CE((a.K[b]+a.K[e])/2))),a.O[c]=P(O(CE((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;CF(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(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/
-2)));a.O[a.v]=P(O(CE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(CF(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(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(CE((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(CF(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(CE((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=P(O(CE((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]&&(fF(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&&WH(a,j);-1<n&&(a.E=n)}
-function XH(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)vF(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 WH(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=yF(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)}
-function UH(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 YH(a,b,c){var d,e,f,g;e=jh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(du(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)du(c[d])&&!St(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Yt(c[d],e)&&(b[d]=g,c[d]=jh,++f);if(f==a.u)break}return g==a.u}
-function gE(a){var b,c,d;b=y(eE,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{fE(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;hE(a)}}
-function fE(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 qF(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=ZH(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&&Cr(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?Cr(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?Cr(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?Cr(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:Cr(a.o,"Charge change not possible on the halogen !");break;case 18:Cr(a.o,
-"Use X button to change charge on the X atom !")}}
-function SE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(N,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(N,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&&fF(a,c);gE(a);Cr(a.o,"Smaller part(s) removed !");return 1}
-function yF(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 DF(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];hF(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),hF(a));4==a.t[d]&&(a.t[d]=1)}}
-function TH(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 eF(a){var b;$H(a);b=a.t.length;a.L=y(N,s,-1,b,1);a.O=y(N,s,-1,b,1);hE(a);hF(a)}
-function vF(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(N,s,-1,c,1),nH(a.c,b,a.c.length),a.c=b,b=y(N,s,-1,c,1),nH(a.B,b,a.B.length),a.B=b,b=y(N,s,-1,c,1),nH(a.y,b,a.y.length),a.y=b,b=y(N,s,-1,c,1),nH(a.e,b,a.e.length),a.e=b,b=y(yt,m,1,c,0),nH(a.d,b,a.d.length),a.d=b,b=y(yt,m,1,c,0),nH(a.p,b,a.p.length),a.p=b,b=y(eE,m,-1,c,1),nH(a.K,b,a.K.length),a.K=b,b=y(eE,m,-1,c,1),nH(a.N,b,a.N.length),a.N=b,b=mt([c,7]),nH(a.H,b,a.H.length),a.H=b,c=y(N,s,-1,c,1),nH(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 IE(a,b,c,d,e,f,g){var j;j=P(O(CE(a.K[c]-d/2)));g||(j-=e-d);a=P(O(CE(a.N[c]-~~(f/2))));return new Pz(j-1-b,a-b,e+1+2*b,f+2*b)}
-function CF(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(N,s,-1,b,1),nH(a.I,c,a.I.length),a.I=c,c=y(N,s,-1,b,1),nH(a.J,c,a.J.length),a.J=c,c=y(N,s,-1,b,1),nH(a.t,c,a.t.length),a.t=c,c=y(N,s,-1,b,1),nH(a.C,c,a.C.length),a.C=c,c=y(N,s,-1,b,1),nH(a.L,c,a.L.length),a.L=c,c=y(N,s,-1,b,1),nH(a.O,c,a.O.length),a.O=c,b=y(yt,m,1,b,0),nH(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 lF(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+=(ED(),aa);j+="JME 2013-10-12 "+new BH+"\n \n";j+=kF(a.u,3)+kF(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+=IF(0.055999999999999994*(a.K[e]-c),10,4)+IF(0.055999999999999994*(g-a.N[e]),10,4)+IF(0,10,4);h=HE(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"+kF(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+=kF(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:aI(a,e)&&(g=2),c=kF(a.I[e],3)+kF(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=kF(a.J[e],3)+kF(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=kF(a.J[e],3)+kF(a.I[e],3)),j+=c+kF(g,3)+kF(d,3)+"  0  0  0\n";
-for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M  CHG  1"+kF(e,4)+kF(a.B[e],4)+aa);return j+"M  END\n"}
-function KF(a){var b,c,d,e,f,g,j,h,n,o,r,q,t,v,D,E,J,R,ub,Y,M,ea,Bc,ag,zb,Ld,Md,Nd,Ya,Cc;r=y(N,s,-1,a.u+10,1);q=y(N,s,-1,a.u+10,1);n=y(N,s,-1,a.u+1,1);o=y(N,s,-1,7,1);zb=y(N,s,-1,a.u+1,1);v=y(bI,m,-1,a.u+1,2);D=y(bI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;SE(a,!0);ag=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ag=!1;break}if(a.o.t&&ag){cI(a);DF(a);dI(a,D);eI(a,v,D);var Fb,od,df,$b,ue,pd,qd,jb,$I,Sd,w,ya,zm,Am,Ms,kf,Oa,Bm,Cm,Fc,Dm;Fb=y(N,s,-1,a.u+1,1);od=y(N,s,-1,a.u+1,1);jb=y(fI,m,-1,a.u+1,3);var Ns=a.u,Em,
-mh,Os,mg,vj,Ce,lf;vj=y(fI,m,-1,Ns+2,3);Ce=y(N,s,-1,100,1);lf=5;mg=0;Ce[0]=3;vj[1]=lh;vj[2]=sh;Os=2;if(!(3>Ns))for(;lf<Ce[mg]*Ce[mg];){mh=0;for(Em=!0;Em&&mh<=mg&&lf>=Ce[mh]*Ce[mh];)0==lf%Ce[mh]?Em=!1:++mh;if(Em){vj[++Os]=au(lf);if(Os>=Ns)break;mg<Ce.length-1&&(++mg,Ce[mg]=lf)}lf+=2}for(w=1;w<=a.u;++w){for(ya=Cm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Cm*=a.i[ya]);Bm=a.c[w];18==Bm&&(Dm=a.p[w],pd=Dm.charCodeAt(0)-65+1,qd=0,1<Dm.length&&(qd=Dm.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Bm=28*pd+qd);
-kf=0;-2>a.B[w]?kf=1:-2==a.B[w]?kf=2:-1==a.B[w]?kf=3:1==a.B[w]?kf=4:2==a.B[w]?kf=5:2<a.B[w]&&(kf=6);Fc=1;jb[w]=au(Cm);Fc*=126;jb[w]=Wt(jb[w],au(a.y[w]*Fc));Fc*=7;jb[w]=Wt(jb[w],au(kf*Fc));Fc*=7;jb[w]=Wt(jb[w],au(Bm*Fc));Fc*=783;jb[w]=Wt(jb[w],au(a.A[w]*Fc))}for(ue=0;!YH(a,Fb,jb);){Ms=!1;for(w=1;w<=a.u;++w)Fb[w]!=od[w]&&(od[w]=Fb[w],Ms=!0);if(Ms){for(w=1;w<=a.u;++w){jb[w]=kh;for(ya=1;ya<=a.A[w];++ya)jb[w]=eu(jb[w],vj[Fb[a.H[w][ya]]])}ue=0}else if(0<ue){for(w=1;w<=a.u;++w)jb[w]=kh;w=1;a:for(;w<=a.u-
-1;++w)for(ya=w+1;ya<=a.u;++ya)if(Fb[w]==Fb[ya]){jb[w]=lh;break a}}else{for(w=1;w<=a.u;++w){jb[w]=kh;for(ya=1;ya<=a.A[w];++ya)df=a.H[w][ya],jb[w]=eu(jb[w],au(a.c[df]*a.i[UH(a,w,df)]))}ue=1}YH(a,Fb,jb);for(w=1;w<=a.u;++w)jb[w]=au(od[w]*a.u+Fb[w])}for(w=1;w<=a.u;++w)od[w]=Fb[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(od[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0];
-a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];od[w]=od[Oa];od[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Fb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Fb[a.I[w]],a.J[w]=Fb[a.J[w]],a.I[w]>a.J[w]&&(Sd=a.I[w],a.I[w]=a.J[w],a.J[w]=Sd,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){Am=zm=
-a.u;$b=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<zm?(zm=a.I[ya],Am=a.J[ya],$b=ya):a.I[ya]==zm&&a.J[ya]<Am&&(Am=a.J[ya],$b=ya);Sd=a.I[w];a.I[w]=a.I[$b];a.I[$b]=Sd;Sd=a.J[w];a.J[w]=a.J[$b];a.J[$b]=Sd;Sd=a.t[w];a.t[w]=a.t[$b];a.t[$b]=Sd;Sd=a.C[w];a.C[w]=a.C[$b];a.C[$b]=Sd;$I=a.f[w];a.f[w]=a.f[$b];a.f[$b]=$I}eF(a);hF(a);dI(a,D);eI(a,v,D)}else{dI(a,D);a.i=y(N,s,-1,a.v+1,1);for(t=1;t<=a.v;++t)a.i[t]=a.t[t]}c=1;a.b=y(N,s,-1,a.u+1,1);Cc=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!=zb[c]){Bc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Bc=!1;break}Bc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++M]=g;if(0==M){if(Cc==a.u)break;c=n[Y--]}else if(1==M)zb[o[1]]=c,c=o[1],a.b[c]=++Cc;else{n[++Y]=c;e=0;for(t=1;t<=M;++t)if(h=UH(a,o[t],c),!D[h]){e=o[t];break}if(0==e)for(t=1;t<=M;++t)if(h=UH(a,o[t],c),2==a.i[h]||3==a.i[h]){e=o[t];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Cc}}zb=y(N,s,-1,a.u+1,1);b=y(N,s,-1,a.u+1,1);R=y(bI,m,-1,a.u+1,2);Ld=y(bI,m,-1,a.u+1,2);f=Cc=Y=0;for(t=
-1;t<=a.u;++t)if(1==a.b[t]){c=t;break}a:for(;;){0<f&&(zb[c]=f);b[++Cc]=c;for(a.b[c]=0;;){M=e=0;ub=a.u+1;t=1;b:for(;t<=a.A[c];++t){g=a.H[c][t];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<ub&&(e=g,ub=a.b[g]))}if(0==e){if(0==Y)break a;Ld[c]=!0;c=n[Y--]}else break}f=c;c=e;1<M&&(n[++Y]=f,R[e]=!0)}Md=y(N,s,-1,a.v+1,1);Nd=y(N,s,-1,a.u+1,1);if(a.o.Pb){var bJ=zb,bN=ea,Ps,cJ,nh,De,Qs,Rs,La,wj,Ss;nh=y(N,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)nh[b[La]]=La;Qs=y(bI,m,-1,
-a.v+1,2);for(La=1;La<=a.u;++La)Ps=b[La],cJ=bJ[Ps],De=UH(a,Ps,cJ),0!=De&&(gI(a,De,nh,Md,D),Qs[De]=!0);for(La=1;La<=a.v;++La)Qs[La]||gI(a,La,nh,Md,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){Rs=Ss=0;for(wj=1;wj<=a.A[La];++wj){De=UH(a,La,a.H[La][wj]);if(5==a.i[De])continue a;1==a.t[De]&&0!=hI(a,De,La)&&++Ss;2==a.t[De]&&(Rs=a.H[La][wj])}if(0!=Ss)if(0<Rs){var ja=a,eJ=La,mf=nh,Tc=Nd,lc=void 0,xj=void 0,Gc=void 0,Ee=void 0,Hc=void 0,Fm=void 0,Gm=void 0,Hm=void 0,Td=void 0,Uc=void 0,Vc=void 0,
-Ts=void 0,yj=void 0,Ud=void 0,zj=void 0,Fe=void 0,Aj=void 0,Us=void 0,Bj=void 0,Ge=void 0,fJ=void 0,nf=void 0,gJ=void 0,Vs=void 0,Cj=void 0,of=void 0,Vc=1,xj=eJ,lc=y(N,s,-1,ja.u+1,1);for(lc[1]=eJ;;){Ts=!1;for(Uc=1;Uc<=ja.A[xj];++Uc)if(Gc=ja.H[xj][Uc],!(Gc==lc[1]||Gc==lc[Vc-1]))if(Ee=UH(ja,xj,Gc),2==ja.t[Ee]&&5!=ja.i[Ee]){xj=lc[++Vc]=Gc;Ts=!0;break}if(!Ts)break}if(!(0==Vc%2||2>ja.A[lc[Vc]]||3<ja.A[lc[Vc]])){of=lc[1];Hc=lc[~~((Vc+1)/2)];Td=lc[Vc];nf=Ge=Fe=Ud=0;Vs=Us=!1;for(Uc=1;Uc<=ja.A[of];++Uc)Gc=
-ja.H[of][Uc],Ee=UH(ja,of,Gc),1!=ja.t[Ee]||5==ja.i[Ee]||(0==Ud?Ud=Gc:Fe=Gc);0<mf[Fe]&&mf[Ud]>mf[Fe]&&(Fm=Ud,Ud=Fe,Fe=Fm);yj=Ud;0==Ud&&(yj=Fe,Us=!0);for(Uc=1;Uc<=ja.A[Td];++Uc)Gc=ja.H[Td][Uc],Ee=UH(ja,Td,Gc),1!=ja.t[Ee]||5==ja.i[Ee]||(0==Ge?Ge=Gc:nf=Gc);0<mf[nf]&&mf[Ge]>mf[nf]&&(Fm=Ge,Ge=nf,nf=Fm);Bj=Ge;0==Ge&&(Bj=nf,Vs=!0);zj=hI(ja,UH(ja,of,Ud),of);Aj=hI(ja,UH(ja,of,Fe),of);fJ=hI(ja,UH(ja,Td,Ge),Td);gJ=hI(ja,UH(ja,Td,nf),Td);1<(0>zj+Aj?-(zj+Aj):zj+Aj)||0!=fJ||0!=gJ?Cr(ja.o,"Bad stereoinfo on allene !"):
-(Gm=ja.K[lc[Vc-1]]-ja.K[Td],Hm=ja.N[lc[Vc-1]]-ja.N[Td],Cj=Math.sqrt(Gm*Gm+Hm*Hm),0.001>Cj&&(Cj=0.001),0<(ja.N[Bj]-ja.N[lc[Vc-1]])*(Gm/Cj)-(ja.K[Bj]-ja.K[lc[Vc-1]])*(Hm/Cj)?Tc[Hc]=1:Tc[Hc]=-1,Us&&(Tc[Hc]*=-1),Vs&&(Tc[Hc]*=-1),yj==Ud&&0>zj&&(Tc[Hc]*=-1),yj==Fe&&0>Aj&&(Tc[Hc]*=-1),mf[yj]>mf[Bj]&&(Tc[Hc]*=-1))}}else b:{var wb=a,ab=La,Ws=bJ,hJ=nh,iJ=r,jJ=q,cN=bN,Im=Nd,Jm=void 0,Wc=void 0,Xs=void 0,oh=void 0,Ba=void 0,ph=void 0,sd=void 0,Dj=void 0,Vd=void 0,Ob=void 0,ia=void 0,ga=void 0,He=void 0,Km=void 0,
-Xc=void 0,K=void 0,Lm=void 0,ga=y(N,s,-1,4,1),Km=y(N,s,-1,4,1),Ej=void 0,Yc=void 0,Mm=void 0,Nm=void 0,Ys=void 0,Fj=void 0,Fj=-1;0<Ws[ab]&&(ga[++Fj]=Ws[ab]);for(Yc=1;Yc<=cN;++Yc)iJ[Yc]==ab&&(ga[++Fj]=jJ[Yc]),jJ[Yc]==ab&&(ga[++Fj]=iJ[Yc]);for(Yc=Fj+1;Yc<wb.A[ab];++Yc){Ys=wb.u+1;Mm=1;c:for(;Mm<=wb.A[ab];++Mm){Ej=wb.H[ab][Mm];for(Nm=0;Nm<Yc;++Nm)if(Ej==ga[Nm])continue c;hJ[Ej]<Ys&&(Ys=hJ[Ej],ga[Yc]=Ej)}}0==Ws[ab]&&0<wb.y[ab]?(ga[3]=ga[2],ga[2]=ga[1],ga[1]=ga[0],ga[0]=-1):0<wb.y[ab]&&(ga[3]=ga[2],ga[2]=
-ga[1],ga[1]=-1);for(Ba=Dj=ph=oh=Lm=sd=Ob=0;4>Ba;++Ba)0>=ga[Ba]||(Jm=UH(wb,ab,ga[Ba]),Km[Ba]=hI(wb,Jm,ab),0<Km[Ba]?(++Ob,Lm=ga[Ba],ph=ga[Ba]):0>Km[Ba]?(++sd,oh=ga[Ba],ph=ga[Ba]):Dj=ga[Ba]);Vd=Ob+sd;K=y(N,s,-1,4,1);Xc=0;if(3==wb.A[ab]){if(1==Ob&&1==sd||3==Vd&&0<Ob&&0<sd){Cr(wb.o,"Error in C3H stereospecification !");break b}He=ga[0];1==Vd?He=ph:2==Vd&&(He=Dj);ia=SH(wb,ab,He,ga);K[0]=ph;K[1]=-1;K[2]=ia[2];K[3]=ia[1];0<Ob?Xc=1:Xc=-1}else if(4==wb.A[ab])if(1==Vd)ia=SH(wb,ab,ph,ga),K[0]=ia[0],K[1]=ia[3],
-K[2]=ia[2],K[3]=ia[1],0<Ob?Xc=1:Xc=-1;else{He=ga[0];1<Dj&&(He=Dj);1==Ob?He=Lm:1==sd&&(He=oh);ia=SH(wb,ab,He,ga);Wc=y(N,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Jm=UH(wb,ab,ia[Ba]),Wc[Ba]=hI(wb,Jm,ab);if(4==Vd){if(0==Ob||0==sd){Cr(wb.o,"Error in C4 stereospecification !");break b}if(1==Ob||1==sd)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],Xc=Wc[0];else{for(Ba=0;4>Ba;++Ba)-1==Wc[Ba]&&(Wc[Ba]=0);Vd=2}}else if(3==Vd)if(3==Ob||3==sd)K[0]=ia[0],K[1]=ia[3],K[2]=ia[2],K[3]=ia[1],0<Ob?Xc=-1:Xc=1;else{1==Ob?Ob=Xs=1:sd=
-Xs=-1;for(Ba=0;4>Ba;++Ba)Wc[Ba]==Xs&&(Wc[Ba]=0);Vd=2}if(2==Vd)if(1==Ob&&1==sd)ia[1]==oh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==oh&&(ia[2]=ia[3]),K[0]=Lm,K[1]=oh,K[2]=ia[2],K[3]=ia[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){Cr(wb.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(K[0]=ia[0],K[1]=ia[2],K[2]=ia[1],K[3]=ia[3]):(K[0]=ia[1],K[1]=ia[3],K[2]=ia[2],K[3]=ia[0]);1<Ob?Xc=1:Xc=-1}}var rb=void 0;ga[0]==K[1]?(rb=K[0],K[0]=K[1],K[1]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[0]==K[2]?(rb=K[2],K[2]=K[0],
-K[0]=rb,rb=K[1],K[1]=K[3],K[3]=rb):ga[0]==K[3]&&(rb=K[3],K[3]=K[0],K[0]=rb,rb=K[1],K[1]=K[2],K[2]=rb);ga[1]==K[2]?(rb=K[1],K[1]=K[2],K[2]=rb,rb=K[2],K[2]=K[3],K[3]=rb):ga[1]==K[3]&&(rb=K[1],K[1]=K[3],K[3]=rb,rb=K[2],K[2]=K[3],K[3]=rb);K[2]==ga[2]?Im[ab]=1:K[2]==ga[3]?Im[ab]=-1:Cr(wb.o,"Error in stereoprocessing ! - t30");Im[ab]*=Xc}}}Ya=new mH;j=y(N,s,-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];R[c]&&(Ya.b.b+=ua);0<zb[t]&&iI(a,c,zb[c],Ya,Md);var qh=v[c],Hb=void 0,Gj=void 0,
-rh=void 0,W=void 0,W=Pc,Hb=!1;0!=a.B[c]&&(Hb=!0);0!=Nd[c]&&(Hb=!0);rh=-1;for(Gj=1;Gj<=a.z;++Gj)if(a.r[Gj][0]==c){rh=a.r[Gj][1];break}-1<rh&&(Hb=!0);a.o.Ob&&0<a.e[c]&&(Hb=!0,rh=1);switch(a.c[c]){case 2:W=Bb;break;case 3:qh?W="c":W=Eb;break;case 4:qh?(W=Ef,0<a.y[c]&&(Hb=!0)):W=fc;break;case 5:qh?W="o":W=nc;break;case 7:qh?(W="p",0<a.y[c]&&(Hb=!0)):W=pc;break;case 8:qh?W=qg:W=Ac;break;case 13:qh?W=tg:W=Ec;Hb=!0;break;case 6:W=Ic;Hb=!0;break;case 9:W=Rb;break;case 10:W=Kb;break;case 11:W=Db;break;case 12:W=
-Xb;break;case 1:W=Vb;Hb=!0;break;case 19:W=qc;Hb=!0;break;case 20:W=rc;Hb=!0;break;case 21:W=sc;Hb=!0;break;case 22:W=tc;Hb=!0;break;case 18:Hb=!0,W=a.p[c],(H(W,wa)||H(W,bd)||H(W,vb))&&(Hb=!1)}Hb&&(W=Qc+W,1==Nd[c]?W+=tb:-1==Nd[c]&&(W+="@@"),1==a.y[c]?W+=Vb:1<a.y[c]&&(W+=Vb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?W+=xa:W+=Ca,1<Uj(a.B[c])&&(W+=Uj(a.B[c]))),-1<rh&&(W+=lb+rh),W+=Zc);rn(Ya.b,W);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&iI(a,r[E],q[E],Ya,Md),9<E&&(Ya.b.b+="%"),qn(Ya,l+
-(new T(E)).b);Ld[c]&&(Ya.b.b+=va)}return Ya.b.b}function JF(a){a=new TD(a);eF(a);return a}
-function fF(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)iE(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 gF(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]&&fF(a,c);0==a.A[d]&&fF(a,d)}
-function cI(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=UH(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&fF(a,c)}}}function $H(a){var b;b=a.c.length;a.H=mt([b,7]);a.A=y(N,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 eI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(N,s,-1,a.v+1,1);r=y(bI,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[UH(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(vb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(bI,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(bI,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:aI(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(bI,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function hE(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(CE((a.K[b]+a.K[c])/2))),a.O[d]=P(O(CE((a.N[b]+a.N[c])/2)))}function dI(a,b){var c;for(c=1;c<=a.v;++c)JE(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0}
-function HE(a,b){var c;c=(ED(),KD)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function aI(a,b){return 2==a.t[b]?!0:!1}function JE(a,b,c){var d,e,f,g;g=1;a.b=y(N,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 tF(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=mt([b+5,2]),nH(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 cF(a){var b;a.z=0;a.s=0;KF(a);for(b=1;b<=a.u;++b)a.E=b,tF(a);a.E=0}
-function dF(a){var b,c;b=y(eE,m,-1,4,1);fE(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 $D(a,b){var c,d,e,f,g,j,h,n;c=y(eE,m,-1,4,1);fE(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;fE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]}
-function GF(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 jF(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&gH(c,Zc))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(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Vb);g=Tj(c.indexOf(xa),c.indexOf(Ca));if(-1<d){j=ao(c,d+1);try{a.o.z=VC(j,10)}catch(h){if(h=Oi(h),A(h,79))a.o.z=0;else throw h;}a.E=b;tF(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,Eb)?3:H(d,Bb)?2:H(d,fc)?4:H(d,nc)?5:H(d,pc)?7:H(d,Ac)?8:H(d,Rb)?9:H(d,Kb)?10:H(d,Db)?11:H(d,Xb)?12:H(d,Vb)?1:H(d,Ec)?13:H(d,Ic)?6:H(d,qc)?19:H(d,rc)?20:H(d,sc)?21:H(d,tc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=SG(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=SG(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=SG(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=SG(c,g++);for(;45==e;)--d,e=SG(c,g++)}a.B[b]=d}}}
-function RE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new qD(b);try{for(;b.k=jD(b,b.b),b.k<b.j;)d=PE(VC(mD(b),10)).b,c=e=PE(VC(mD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Oi(f),A(f,79))on(f);else throw f;}}function iI(a,b,c,d,e){b=UH(a,b,c);5!=a.i[b]&&aI(a,b)?d.b.b+=pb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),rn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Sc)}
-function uF(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,Cr(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:Cr(a.o,"Stereomarking allowed only on single and double bonds!")}
-function gI(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=UH(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=UH(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=UH(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=UH(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))Cr(a.o,"Not unique E/Z geometry !");else{j=UH(a,b,e);f=UH(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=UH(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 ZH(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=UH(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(aI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function hI(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 hF(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=ZH(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 jE(a){RH(this);this.o=a;this.z=this.v=this.u=0}
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