diff options
Diffstat (limited to 'public/jsme_bak/F6DEDB2ADBC66FA84D119133642F55EF.cache.html')
| -rw-r--r-- | public/jsme_bak/F6DEDB2ADBC66FA84D119133642F55EF.cache.html | 632 |
1 files changed, 632 insertions, 0 deletions
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113:X(b,uB);c=a.Y-8;e=g+~~((a.Y-c)/2);d=f+~~((a.Y-c)/2);WB(b,e,d,c,c);X(b,oB);rG(a, +b,g,f,jB,"i");break;case 201:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)+2);Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2)-2);Z(b,g+a.Y-c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)-2);break;case 202:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));break;case 203:Z(b,g+c,f+~~(a.Y/2)-2,g+a.Y-c,f+~~(a.Y/2)-2);Z(b,g+c,f+~~(a.Y/2)+2,g+a.Y-c,f+~~(a.Y/2)+2);break;case 204:Z(b,g+c,f+~~(a.Y/2),g+a.Y-c,f+~~(a.Y/2));Z(b,g+c,f+~~(a.Y/2)-3,g+a.Y-c,f+~~(a.Y/2)-3);Z(b,g+c,f+~~(a.Y/2)+3,g+a.Y-c,f+~~(a.Y/2)+3);break;case 205:Z(b,g+~~(c/2),f+ +2*c+~~(c/3),g+3*~~(c/2),f+2*c-~~(c/3));Z(b,g+3*~~(c/2),f+2*c-~~(c/3),g+5*~~(c/2),f+2*c+~~(c/3));Z(b,g+5*~~(c/2),f+2*c+~~(c/3),g+7*~~(c/2),f+2*c-~~(c/3));break;case 206:sG(a,b,g,f+2,3);break;case 207:sG(a,b,g,f,4);break;case 208:sG(a,b,g,f,5);break;case 209:sG(a,b,g,f,1);break;case 210:sG(a,b,g,f,6);break;case 211:sG(a,b,g,f,7);break;case 212:sG(a,b,g,f,8);break;case 213:qG(a,b,g,f,"FG"),a.F=new kC(g,f)}else c=3,301==e?c=3:401==e?c=4:501==e?c=5:601==e?c=8:701==e?c=9:801==e?c=10:901==e?c=11:1001==e? +c=12:1101==e?c=7:1201==e?c=18:1301==e&&(c=19),null!=gE[c]&&rG(a,b,g,f,fE[c],gE[c])}function tG(a){var b,c,d;a.jb&&(null==a.J&&(a.J=j),d=a.I.b,c=a.C.c-a.Y,b=a.Y,X(d,pE),WB(d,0,0,c,b),a.nb?(X(d,(iB(),nB)),kG(d,-1,0,c,b-1)):(X(d,QF),Z(d,0,0,c-1-2,0),X(d,wB(pE)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),uG(d,a.X),X(d,(iB(),oB)),-1!=a.J.toLowerCase().indexOf(me)&&X(d,pB),vG(d,a.J,10,15),wG(a.Ob,a.I,a.Y,a.C.b-a.Y))} +function xG(a){var b,c,d,e;if(a.kb){d=a.Q.b;c=a.Y;b=a.C.b-2*a.Y-a.S;X(d,pE);WB(d,0,0,c,b);a.nb?(X(d,(iB(),nB)),Z(d,0,b-1,c,b-1),e=bE*(a.Y+a.S)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.Y-1,e,a.Y-1,b-a.Y)):(X(d,QF),Z(d,0,0,0,b-1),Z(d,0,bE*a.Y,b-1,bE*a.Y),X(d,wB(pE)),Z(d,c-1,0,c-1,b-1-a.Y),Z(d,0,b-1,c-1,b-1));for(b=3;b<=bE+2;++b)jG(a,d,1,b);wG(a.Ob,a.Q,0,2*a.Y+a.S)}} +function yG(a){var b,c,d,e;if(a.lb){e=a.cb.b;c=a.C.c-a.Y;b=a.C.b-3*a.Y-a.S;X(e,a.t);WB(e,0,0,c,b);d=a.db?(sC(),vC):(sC(),xC);if((sC(),tC)==(sC(),tC))d==vC?e.b=j:e.b=Ag;d=new HA(a.eb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+ga);for(d=1;d<=a.tb;++d){var f=a.fb[d],g=e,i=void 0,h=void 0,l=void 0,m=void 0,o=void 0,n=l=void 0,q=void 0,w=void 0,G=w=o=m=void 0,A=n=void 0,J=m=q=o=i=void 0,O=m=i=void 0,Y=h=o=h=void 0,da=w=A=void 0,M=da=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=Y=i=O=O=G=Y=n=n=O=Y=void 0,w=A=1,l= +2,da=3;f.w&&(gG(f),dG(f.n,1,f.n.tb,0),f.w=!1);1!=f.n.B&&(l*=f.n.B,da*=f.n.B,i=1,0.7>f.n.B&&(i=1.2),i=I(13*f.n.B*i),f.n.k=new JB(Yb,0,i),f.n.n=new zC((Fq(),f.n.k)));f.n.A&&(X(g,(iB(),oB)),kG(g,0,0,f.n.C.c-1,f.n.C.b-1));if(0!=f.t){if(-1==f.k){m=L(K(Math.round(12*l)));for(i=1;i<=f.t;++i)0<f.e[i]&&7>f.e[i]&&(X(g,(OF(),SF)[f.e[i]]),h=g,o=I(f.J[i]-m/2),O=I(f.M[i]-m/2),Y=M=m,lG(h,!0),mG(h,nG(h,o,O,M,Y)));for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],0!=f.e[h]&&f.e[h]==f.e[m]&&(X(g,(OF(),SF)[f.e[h]]),n=f.J[m]-f.J[h], +A=f.M[m]-f.M[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=3*da*A,n=3*da*w,O=v(H,k,-1,4,1),o=v(H,k,-1,4,1),O[0]=I(f.J[h]+q),o[0]=I(f.M[h]-n),O[1]=I(f.J[m]+q),o[1]=I(f.M[m]-n),O[2]=I(f.J[m]-q),o[2]=I(f.M[m]+n),O[3]=I(f.J[h]-q),o[3]=I(f.M[h]+n),m=g,h=O,lG(m,!0),mG(m,zG(m,h,o,4,!0)))}for(i=1;i<=f.u;++i){X(g,(iB(),oB));h=f.H[i];m=f.I[i];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[m]&&X(g,(OF(),SF)[f.e[h]]);if(3==f.B[i]||4==f.B[i])o=h,h=m,m=o;Y=f.J[h];M=f.M[h];O=f.J[m];o=f.M[m];if(1!=f.s[i]||0!=f.B[i])n=O-Y,A=o- +M,w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w;switch(f.s[i]){case 2:10<=f.B[i]&&X(g,sB);q=l*A;n=l*w;Z(g,L(K(Math.round(Y+q))),L(K(Math.round(M-n))),L(K(Math.round(O+q))),L(K(Math.round(o-n))));Z(g,L(K(Math.round(Y-q))),L(K(Math.round(M+n))),L(K(Math.round(O-q))),L(K(Math.round(o+n))));X(g,oB);break;case 3:m=L(K(Math.round(Y)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);Y=L(K(Math.round(da*A)));M=L(K(Math.round(da*w)));Z(g,m+Y,h-M,O+Y,o-M);Z(g,m-Y,h+M,O-Y,o+M);break; +case 9:case 0:for(h=0;10>h;++h)G=Y-(Y-O)/10*h,J=M-(M-o)/10*h,Z(g,L(K(Math.round(G))),L(K(Math.round(J))),L(K(Math.round(G))),L(K(Math.round(J))));uG(g,f.n.k);m=AG(f.n.n);n=f.f[i];h=sb;null!=n&&(h=n);n=AC(f.n.n,h);Y=L(K(Math.round((Y+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));X(g,sB);vG(g,h,Y,n);X(g,oB);break;default:if(1==f.B[i]||3==f.B[i])q=da*A,n=da*w,J=v(H,k,-1,3,1),G=v(H,k,-1,3,1),J[0]=L(K(Math.round(O+q))),G[0]=L(K(Math.round(o-n))),J[1]=L(K(Math.round(Y))),G[1]=L(K(Math.round(M))),J[2]= +L(K(Math.round(O-q))),G[2]=L(K(Math.round(o+n))),m=g,h=J,o=G,lG(m,!0),mG(m,zG(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=da*A;n=da*w;for(h=0;10>h;++h)G=Y-(Y-O)/10*h,J=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(G+q*m))),L(K(Math.round(J-n*m))),L(K(Math.round(G-q*m))),L(K(Math.round(J+n*m))))}else Z(g,L(K(Math.round(Y))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(eG,r,-1,f.t+1,1);A=v(H,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++A[h],++A[m],w[h]=w[h]/ +A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];uG(g,f.n.k);m=AG(f.n.n);M=v(Kt,r,1,f.t+1,0);O=v(H,k,-1,f.t+1,1);o=v(H,k,-1,f.t+1,1);l=v(BG,r,98,f.t+1,0);for(i=1;i<=f.t;++i)h=CG(f,i),(null==h||1>h.length)&&(h=wa),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(M[i]=h,O[i]=o[i]=AC(f.n.n,h),l[i]=DG(f,i,O[i],O[i],m,!1)):(Y=w[i]<f.J[i],G=!0,1<A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(Y=!0),n=h,J=j,f.n.Fb&&0<f.x[i]&&(J+=Xb, +1<f.x[i]&&(J+=f.x[i])),q=j,0!=f.A[i]&&(1<Zj(f.A[i])&&(q+=Zj(f.A[i])),0<f.A[i]?q+=ya:q+=Ca),Y||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),M[i]=h,n=AC(f.n.n,n),q=AC(f.n.n,h),O[i]=n,o[i]=q,q=l[i]=DG(f,i,n,q,m,Y),Y=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(OF(),SF)[f.e[i]]),WB(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(OF(),SF)[f.e[i]]):X(g,(iB(),oB)):X(g,(OF(),fE)[f.c[i]]),vG(g,h,Y,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=O[i],q=o[i],Y=L(K(bF(f.J[i]-n/2))),n=L(K(bF(f.M[i]+~~(m/2)-1))),X(g,(iB(),sB)),vG(g, 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+f.n.c&&(da=g,i=J,A=G,da.o&&(lG(da,!1),mG(da,zG(da,i,A,5,!0)))),106==f.n.c&&EG(f,f.H[f.E],f.I[f.E]))){da=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++da;if(da>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(iB(),pB));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],kG(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(iB(),nB)),Z(e,c-1,0,c-1,b-1)):(X(e,wB(pE)),Z(e,c-1,0,c-1,b-1),X(e,pE),Z(e,c-2,0,c-2,b-1),X(e,QF),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(iB(),sB)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- +6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new JB(Yb,0,13),a.W=new zC(a.T),null!=a.bb&&(d=AC(a.W,a.bb),c=L(K(Math.round((c-d)/2))),b-=13,X(e,(iB(),oB)),uG(e,a.T),vG(e,a.bb,c,b)));wG(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} +function sG(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(H,k,-1,9,1);l=v(H,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(lG(b,!1),mG(b,zG(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} +function FG(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,pE);WB(d,0,0,b,c);a.nb?(X(d,(iB(),nB)),c=13*(a.Y+a.S),kG(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,wB(pE)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,QF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)jG(a,d,b,1),jG(a,d,b,2);a.c=c;wG(a.Ob,a.Lb,0,0)}} +function pG(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);oG(a,b,c+m-i,f,d-4-i-1,e,h)} +function GG(a,b){var c,d,e,f,g,i,h;uE(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=HG(b);h=new ED(b,g,!0);d=j;for(c=1;5>=c;++c)d=IG(h,g);c=YE(lD(jo(d.substr(0,3)),10)).b;f=YE(lD(jo(d.substr(3,3)),10)).b;IG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=IG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new JG(a,e)}dG(a,1,c,1);dG(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new JG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",PD(a),!1;null!=a.i&&a.Z&&jE(a.Z,a.i,!0);null!=a.j&& +a.Z&&jE(a.Z,a.j,!1);g=KG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new LG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];dG(a,1,g,0)}PD(a);return!0} +function MG(a,b){var c,d,e,f,g,i,h,l;uE(a);c=f=0;l=new ED(b,"|>",!0);e=-1<b.indexOf(rb);i=1;g=xD(l);a.tb=0;for(d=1;d<=g;++d)if(h=BD(l),jo(h),!D(h,kh))if(D(h,rb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new yE(a,h);if(0==a.Z.t)return AE(a,"ERROR - problems in reading/processing molecule !"),YC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return AE(a,"ERROR - strange reaction - fixing !"),YC(),!1;if(3<i)return AE(a,"ERROR - strange reaction !"),YC(),!1;1<a.tb&&!e&&dE(a,Ff);e&&!a.Bb&&dE(a,fg);!e&&a.Bb&& +dE(a,Jf);e?(dG(a,1,f,1),dG(a,f+1,c-1,2),dG(a,c,a.tb,3)):dG(a,1,a.tb,0);PD(a);return!0}function Sr(a,b){a.jb=!0;a.J=b} +function Wr(a,b){var c,d;if(0==b)return!1;bG(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:qE(a);d=a.$;d.b=d.c;d.c.d=null;NG(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;OG(a,LF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new aw("Cannot redo. Index is out of range."); +if(!d.b.d)throw new aw(ac);d.b=d.b.d;OG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Tu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Sr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=eF(d),kE(a,d,!1),null!=a.rb&&GD(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Tu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=jc):(Sr(a,fc+(a.Db.b+1)+ca+a.Db.d),d=eF(d),kE(a,d,!1),null!=a.rb&&GD(a.rb,null));break;case 101:a.Gb&&FF(a.Gb);a.Gb=new PG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new QG(a):a.zb.ac.d.hb?RG(a.zb.ac.d): +nE(a.zb);break;case 113:a.b&&FF(a.b);a.b=new PG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,eE(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=SG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(eG,r,-1,4,1);fG(a.Z,d);a.lb=!0;a.Z=new VF(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;zE(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,TG(a.Z,a.Z.D),a.Z.D=0,cG(a)):0<a.Z.E&&(a.lb=!0,UG(a.Z,a.Z.E), +a.Z.E=0,cG(a));VG(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new pC;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new hC(c),nC(i,g),g.d=c,CA(g.e,a);Bz(a,i);a.E=i}oC(a.E,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(FF(a.o),a.o=null);0==a.Z.D&&(a.o=new PG(2,a));a.d=18; +break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,cG(a)),18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),WG(a.Z,a.Z.D,d),cG(a)),VG(a.Z))}PD(a);return!0} +function pr(a){var b,c,d;d=BE(a);c=j;if(a.Bb){var e,f,g;g=zt([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)SG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(XG(g[1][0],3)+XG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+YG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+YG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new ZG(a,a.fb,a.tb)),c=YG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} +function $G(a,b,c,d){var e;e=c;var f=d,g,i;(g=aH(b),i=0!=(b.f&2),g||i)?(a.Bb?oC((!a.w&&(a.w=aE(a,!0)),a.w),a,e,f):oC((!a.v&&(a.v=aE(a,!1)),a.v),a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=bH(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){b=0;for(e=1;13>=e;++e)if(c<e*(a.Y+a.S)){b=e;break}c=0;for(e=1;e<=bE+2;++e)if(d<e*(a.Y+a.S)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",PD(a), +!0;if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=Wr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)TG(a.Z,a.Z.D),a.Z.D=0,cG(a);else{if(106==a.c)return!0;if(108==a.c)cH(a.Z,a.Z.D,0),cG(a);else if(157==a.c)cH(a.Z,a.Z.D,1),cG(a);else if(158==a.c)cH(a.Z,a.Z.D,-1),cG(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):cG(a); +else if(206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(230==a.c)a.O=3,cG(a);else if(233<=a.c&&262>a.c)eH(a.Z,!1),cG(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;WG(a.Z,a.Z.D,wo(a.zb.f.ac.b.pb,ch));cG(a)}else if(105==a.c)fH(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),1>d.length&&(d=Rc),WG(a.Z,a.Z.D,d)),cG(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(0<a.Z.E)if(104==a.c)UG(a.Z, +a.Z.E),a.Z.E=0,cG(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])Sr(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;TG(d,c);d.b[c]=0}a.Z.E=0;cG(a)}else if(201==a.c)gH(a.Z,a.Z.E),cG(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),cG(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,cG(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,cG(a); +else if(206<=a.c&&229>=a.c)a.O=2,dH(a.Z),cG(a);else if(107==a.c){if(!a.zb.c)return!0;d=wo(a.zb.f.ac.b.pb,ch);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;cG(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new iG(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(hH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<= +a.c&&229>=a.c?(a.Z.L=c,a.Z.O=d,a.O=2,dH(a.Z)):300<a.c?(hH(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=wo((Tr(),Ur).ac.b.pb,ch),1>d.length&&(d=Rc),WG(a.Z,1,d))):230==a.c?iE(a,null):233<=a.c&&262>a.c?(hH(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,eH(a.Z,!0)):YC();cG(a)}else e=!1;e&&(VG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,PD(a))}return e} +function iH(a,b,c,d){var e,f;if(a.z||!a.hb||aH(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=jH(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ +n*h;h=n*i-o*h;if(0>l)if(1<b.v)TG(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- +o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),UG(b,e),0<jH(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){Sr(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;$(b,L(K(Math.round(h))));b.j[b.v]=b.t;0<jH(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Sr(b.n,e+j)}else i=e-b.J[b.F],h=f-b.M[b.F],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.J[b.t]=b.J[b.F]+25*(i/g),b.M[b.t]=b.M[b.F]+25*(h/g)}a.r=!0}else if(bH(b)||aH(b))aG(a.Z,e),a.O= +5;else if(0==a.Z.D&&0==a.Z.E){5!=a.O&&(e=f=0);b=a.Z;for(g=1;g<=b.t;++g)b.J[g]+=e,b.M[g]+=f;h=v(eG,r,-1,4,1);fG(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.n.C.c-b.n.Y&&0<h&&h<b.n.C.b-3*b.n.Y))for(g=1;g<=b.t;++g)b.J[g]-=e,b.M[g]-=f;a.O=5}a.D=!1;bG(a);a.lb=!0;PD(a);a.Mb=c;a.Nb=d;return!0} +function kH(a,b,c,d){var e,f,g;if(!a.z&&!aH(b)){c-=a.Y;d-=2*a.Y;g=!1;f=0;b=1;a:for(;b<=a.tb;++b){e=a.fb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,q=void 0,l=void 0,o=0,q=((OF(),TF)?350:170)+1,n=1;n<=e.u;++n)l=i-e.K[n],m=h-e.N[n],l=l*l+m*m,l<q&&(q=l,o=n);o*=-1;for(n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<q&&(q=l,o=n);e=o;if(0!=e){a.fb[b].D=0<e?e:0;a.fb[b].E=0>e?-e:0;f=b;g=!0;0<a.fb[b].D&&null!=a.qb&&GD(a.qb,F(aF,r,122,[new R(a.e),new R(a.Z.D)]));break a}else if(0<a.fb[b].D||0< +a.fb[b].E)a.fb[b].D=0,a.fb[b].E=0,g=!0}if(g){for(b=a.e+1;b<=a.tb;++b)a.fb[b].D=0,a.fb[b].E=0;a.D=!1;bG(a);a.lb=!0;PD(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} +function lH(a){if(a.z)return!0;a.jb=!1;a.P=mh;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=jH(b,b.t),6>b.z[c]&&(mH(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),TG(b,b.t));b.C=!1;cG(a)}else a:{var b=a.Z,e,f;c=jH(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):Sr(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],Sr(b.n,"Not possible connection !")):(b.I[b.u]= +c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=L(K(bF((b.J[b.F]+b.J[c])/2))),b.N[b.u]=L(K(bF((b.M[b.F]+b.M[c])/2))))}}hG(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,LF(b),b.b.d=c),cG(a),a.r=!1)}else 5==a.O&&(hG(a.Z),cG(a));0<a.O&&(a.D=!1,bG(a),a.lb=!0,VG(a.Z),nH(a.Z),PD(a),a.O=0,a.f=!1);if(TF&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,bG(a),a.lb=!0,PD(a);return!0}function bG(a){a.kb=!1;a.mb=!1;a.lb=!1} +function dE(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Jf)?a.Bb=!1:-1<b.indexOf(fg)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); +-1<b.indexOf("nocanonize")?a.s=!1:-1<b.indexOf("canonize")&&(a.s=!0);-1<b.indexOf("nomultipart")?a.ib=!1:-1<b.indexOf(Ff)&&(a.ib=!0);-1<b.indexOf("nonumber")?(a.sb=!1,a.q=!1):-1<b.indexOf(Nf)&&(a.sb=!0,a.q=!1);-1<b.indexOf("newlook")?(a.nb=!0,a.S=1):-1<b.indexOf("oldlook")&&(a.nb=!1,a.S=0);-1<b.indexOf("autonumber")&&(a.q=!0,a.sb=!0);-1<b.indexOf("star")&&(a.Ib=!0,a.sb=!0);-1<b.indexOf("polarnitro")&&(a.wb=!0);-1<b.indexOf("depict")&&(a.z=!0,a.Y=0,a.cb=null,dG(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= +!1;for(c=1;c<=a.tb;++c)oH(a.fb[c]),gG(a.fb[c]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf(od)&&(a.A=!0);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.pb=!0);-1<b.indexOf("jmeh")&&(a.M=!0);-1<b.indexOf("showan")&&(a.Eb=!0);a.Bb&&(a.q=!0,a.ib=!0);a.z||(a.A=!1);a.Ab&&++bE;PD(a)} +function PD(a){var b,c,d;b=xA(a);!a.C||b.c!=a.C.c||b.b!=a.C.b||!a.cb||!a.I?(a.C=b,d=b.c-a.Y,c=b.b-3*a.Y-a.S,1>d&&(d=1),1>c&&(c=1),a.cb=tA(a,d,c),yG(a),a.z||(a.Lb=tA(a,b.c,2*a.Y+a.S),FG(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=tA(a,a.Y,c),xG(a),a.I=tA(a,d,a.Y),tG(a))):(yG(a),a.z||(tG(a),a.D&&(FG(a),xG(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} +function sE(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=SG(a.fb[d]),c!=b))continue;c=a.fb[d];for(var f=void 0,g=void 0,i=void 0,h=void 0,l=g=f=void 0,m=void 0,i=void 0,m=j+c.t+ba+c.u,h=1;h<=c.t;++h){i=CG(c,h);c.n.M&&0<c.x[h]&&(i+=Xb,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=ya:i+=Ca,1<Zj(c.A[h])&&(i+=Zj(c.A[h])));g=-1;for(f=1;f<=c.y;++f)if(c.q[f][0]==h){g=c.q[f][1];break}c.n.Ib&&0<c.e[h]&&(g=1);-1<g&&(i+=mb+g);m+=ba+i+ba+pH(0.055999999999999994*c.J[h],0,2)+ba+pH(0.055999999999999994*-c.M[h], +0,2)}for(h=1;h<=c.u;++h)f=c.H[h],g=c.I[h],l=c.s[h],1==c.B[h]?l=-1:2==c.B[h]?l=-2:3==c.B[h]?(l=-1,i=f,f=g,g=i):4==c.B[h]?(l=-2,i=f,f=g,g=i):10==c.B[h]&&(l=-5),9==c.s[h]&&(l=c.B[h]),m+=ba+f+ba+g+ba+l;c=m;0<c.length&&(0<e.length&&(e+=kh),e+=c)}return e}function UF(a,b){var c,d,e;e=j;for(c=1;c<=a.tb;++c){if(0<b&&(d=SG(a.fb[c]),d!=b))continue;d=qH(a.fb[c]);0<d.length&&(0<e.length&&(e+=Xa),e+=d)}return e} +function cG(a){var b;switch(a.O){case 5:case 7:case 9:break;default:null!=a.rb&&GD(a.rb,null)}var c,d,e;e=new rH;e.b=a.e;e.i=a.tb;c=!1;for(b=1;99>b;++b)if(d=a.fb[b])0<d.t&&(c=!0),e.e[b]=new VF(d),zE(e.e[b]);else break;e.j=a.Bb;e.f=a.ib;e.c=a.B;e.d=a.O;if(b=c?e:null)a=a.$,b=new NF(b),c=a.b.d,a.b.d=b,b.c=a.b,c&&(b.d=c,c.c=b),a.b=b}function kE(a,b,c){try{GG(a,b)?c&&cG(a):PD(a)}catch(d){if(d=Si(d),y(d,119))PD(a);else throw d;}} +function iE(a,b){try{MG(a,b)?cG(a):PD(a)}catch(c){if(c=Si(c),y(c,119))PD(a);else throw c;}}function wE(a){bG(a);a.lb=!0;PD(a)}function uE(a){a.c=202;a.ob=!1;a.tb=0;a.e=0;a.Z=new iG(a);a.Z.r=0;a.bb=null;a.B=1;a.lb=!0;PD(a);null!=a.rb&&GD(a.rb,null)}function OG(a,b){var c,d;a.e=b.b;a.tb=b.i;for(c=1;99>c;++c)(d=b.e[c])?(a.fb[c]=new VF(d),zE(a.fb[c])):a.fb[c]=null;a.Z=a.fb[a.e];a.Bb=b.j;a.ib=b.f;a.B=b.c;switch(b.d){case 5:case 7:case 9:break;default:null!=a.rb&&GD(a.rb,null)}} +function vE(a,b){a.jb=!0;a.J=j;return 1>b||b>a.tb?(a.jb=!0,a.J="ERROR - invalid mol index: "+b,PD(a),null):a.fb[b]}function xE(a,b){var c;c=-1;D(b,"Select substituent")?(c=202,b=j):D(b,Ha)?c=235:D(b,Ia)?c=240:D(b,Ga)?c=260:D(b,Oa)?c=261:D(b,Sa)?c=241:D(b,La)?c=233:D(b,Ka)?c=236:D(b,Ja)?c=237:D(b,Ra)?c=234:D(b,Qa)?c=243:D(b,Ta)?c=252:D(b,Pa)?c=244:D(b,Ua)?c=239:D(b,"-PO3H2")?c=251:D(b,Fa)?c=242:D(b,Da)?c=245:D(b,Ea)&&(c=238);0<c?Wr(a,c):b="Not known group!";a.jb=!0;a.J=b;PD(a)} +function AE(a,b){a.jb=!0;a.J=b;PD(a)}function BE(a){var b;b=tE(a);bG(a);PD(a);return b}function qG(a,b,c,d,e){var f,g,i,h;f=a.W;h=AC(f,e);if(h>=a.Y-1)for(g=f.d.c;h>=a.Y-1&&1<g;)--g,i=new JB(f.d.b,f.d.d,g),f=new zC(i),h=AC(f,e),b.f=i,b.j=sH(i);else uG(b,a.T);f=LB(f.b,f.d).b-LB(f.b,f.d).c;vG(b,e,c+~~((a.Y-h)/2),d+~~((a.Y-f)/2)+f)} +function rG(a,b,c,d,e,f){var g,i;g=AG(a.V);i=AC(a.V,f);uG(b,a.U);(b.e=e)&&(b.i=ig+(~~e.b>>16&255)+za+(~~e.b>>8&255)+za+(e.b&255)+va);vG(b,f,c+~~((a.Y-i)/2),d+~~((a.Y-g)/2)+g)}function AG(a){return LB(a.b,a.d).b-LB(a.b,a.d).c}function Vr(a,b){a.q?0==b&&(a.y=-1,a.jb=!0,a.J=Ed,PD(a)):(a.R?a.y=b:-1<a.y&&10>a.y?a.y=10*a.y+b:a.y=b,a.R=!1,0==a.y?(a.y=-1,a.jb=!0,a.J=Ed):Sr(a,a.y+ba),PD(a))} +function YD(){OF();rA.call(this);this.Ob=(Fq(),Fq(),Zz).b;this.x=new JB(null,0,8);this.t=(iB(),jB);this.fb=v(tH,r,135,99,0);this._=new pA;this.Db=new uH;this.K=D((YC(),ZC[Ue]),dc);this.u=new vH;this.G=F(Kt,r,1,[Ha,Ia,Sa,Ga,Oa,La,Ka,Ja,Ra,Ta,Pa,Qa,Fa,Ea,Da]);this.Z=new iG(this);SF[0]=mB;SF[1]=new kB(255,153,153);SF[2]=new kB(255,204,102);SF[3]=new kB(255,255,153);SF[4]=new kB(102,255,255);SF[5]=new kB(51,204,255);SF[6]=new kB(255,153,255)}s(543,399,{85:1,90:1,91:1,95:1,104:1,109:1,111:1,113:1},YD); 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e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*i/h)} +function dH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])FH(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,FH(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Sr(a.n,"ERROR - cannot add aromatic spiro ring 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+b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)hH(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= +a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)hH(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)mH(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[CH(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[CH(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(H,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=L(K(bF((a.J[b]+a.J[e])/2))),a.N[c]=L(K(bF((a.M[b]+a.M[e])/ +2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;mH(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(mH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(mH(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=L(K(bF((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(K(bF((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< +h[f]&&(TG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&EH(a,i);-1<l&&(a.D=l)} +function FH(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)hH(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function EH(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=jH(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function CH(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function GH(a,b,c){var d,e,f,g;e=mh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(lu(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)lu(c[d])&&!$t(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)fu(c[d],e)&&(b[d]=g,c[d]=mh,++f);if(f==a.t)break}return g==a.t} +function gG(a){var b,c,d;b=v(eG,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{fG(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;hG(a)}} +function fG(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function cH(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=HH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&Sr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?Sr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?Sr(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?Sr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:Sr(a.n,"Charge change not possible on the halogen !");break;case 18:Sr(a.n, +"Use X button to change charge on the X atom !")}} +function KG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(H,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&TG(a,c);gG(a);Sr(a.n,"Smaller part(s) removed !");return 1} +function jH(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function nH(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];VG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),VG(a));4==a.s[d]&&(a.s[d]=1)}} +function BH(a,b,c,d){var e,f;f=e=0;0<=a&&0<=b?e=1:0<=a&&0>b?e=2:0>a&&0>b?e=3:0>a&&0<=b&&(e=4);0<=c&&0<=d?f=1:0<=c&&0>d?f=2:0>c&&0>d?f=3:0>c&&0<=d&&(f=4);if(e<f)return 1;if(e>f)return-1;switch(e){case 1:case 4:return a<c?1:-1;case 2:case 3:return a>c?1:-1}return 0}function zE(a){var b;IH(a);b=a.s.length;a.K=v(H,k,-1,b,1);a.N=v(H,k,-1,b,1);hG(a);VG(a)} +function hH(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(H,k,-1,c,1),kF(a.c,b,a.c.length),a.c=b,b=v(H,k,-1,c,1),kF(a.A,b,a.A.length),a.A=b,b=v(H,k,-1,c,1),kF(a.x,b,a.x.length),a.x=b,b=v(H,k,-1,c,1),kF(a.e,b,a.e.length),a.e=b,b=v(Kt,r,1,c,0),kF(a.d,b,a.d.length),a.d=b,b=v(Kt,r,1,c,0),kF(a.o,b,a.o.length),a.o=b,b=v(eG,r,-1,c,1),kF(a.J,b,a.J.length),a.J=b,b=v(eG,r,-1,c,1),kF(a.M,b,a.M.length),a.M=b,b=zt([c,7]),kF(a.G,b,a.G.length),a.G=b,c=v(H,k,-1,c,1),kF(a.z,c,a.z.length),a.z=c);a.c[a.t]= +3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function DG(a,b,c,d,e,f){var g;g=L(K(bF(a.J[b]-c/2)));f||(g-=d-c);a=L(K(bF(a.M[b]-~~(e/2))));return new jA(g-1-2,a-2,d+1+4,e+4)} +function mH(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(H,k,-1,b,1),kF(a.H,c,a.H.length),a.H=c,c=v(H,k,-1,b,1),kF(a.I,c,a.I.length),a.I=c,c=v(H,k,-1,b,1),kF(a.s,c,a.s.length),a.s=c,c=v(H,k,-1,b,1),kF(a.B,c,a.B.length),a.B=c,c=v(H,k,-1,b,1),kF(a.K,c,a.K.length),a.K=c,c=v(H,k,-1,b,1),kF(a.N,c,a.N.length),a.N=c,b=v(Kt,r,1,b,0),kF(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} +function YG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(OF(),aa);i+="JME 2013-04-10 "+new yF+"\n \n";i+=XG(a.t,3)+XG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=pH(0.055999999999999994*(a.J[e]-c),10,4)+pH(0.055999999999999994*(g-a.M[e]),10,4)+pH(0,10,4);h=CG(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+XG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=XG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:JH(a,e)&&(g=2),c=XG(a.H[e],3)+XG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=XG(a.I[e],3)+XG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=XG(a.I[e],3)+XG(a.H[e],3)),i+=c+XG(g,3)+XG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+XG(e,4)+XG(a.A[e],4)+aa);return i+"M END\n"} +function qH(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,Y,da,M,oc,Gc,jg,tb,Rd,Sd,Td,Va,Hc;o=v(H,k,-1,a.t+10,1);n=v(H,k,-1,a.t+10,1);l=v(H,k,-1,a.t+1,1);m=v(H,k,-1,7,1);tb=v(H,k,-1,a.t+1,1);w=v(KH,r,-1,a.t+1,2);G=v(KH,r,-1,a.u+1,2);oc=0;if(0==a.t)return j;KG(a,!0);jg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){jg=!1;break}if(a.n.s&&jg){LH(a);nH(a);MH(a,G);NH(a,w,G);var Cb,vd,kf,cc,Ce,wd,xd,db,OI,Wd,t,xa,Xm,Ym,Xs,rf,Na,Zm,$m,Kc,an;Cb=v(H,k,-1,a.t+1,1);vd=v(H,k,-1,a.t+1,1);db=v(OH,r,-1,a.t+1,3);var Ys=a.t,bn, +Bh,Zs,vg,Kj,Ie,sf;Kj=v(OH,r,-1,Ys+2,3);Ie=v(H,k,-1,100,1);sf=5;vg=0;Ie[0]=3;Kj[1]=oh;Kj[2]=ph;Zs=2;if(!(3>Ys))for(;sf<Ie[vg]*Ie[vg];){Bh=0;for(bn=!0;bn&&Bh<=vg&&sf>=Ie[Bh]*Ie[Bh];)0==sf%Ie[Bh]?bn=!1:++Bh;if(bn){Kj[++Zs]=iu(sf);if(Zs>=Ys)break;vg<Ie.length-1&&(++vg,Ie[vg]=sf)}sf+=2}for(t=1;t<=a.t;++t){for(xa=$m=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&($m*=a.i[xa]);Zm=a.c[t];18==Zm&&(an=a.o[t],wd=an.charCodeAt(0)-65+1,xd=0,1<an.length&&(xd=an.charCodeAt(1)-97),0>wd&&(wd=0),0>xd&&(xd=0),Zm=28*wd+xd); +rf=0;-2>a.A[t]?rf=1:-2==a.A[t]?rf=2:-1==a.A[t]?rf=3:1==a.A[t]?rf=4:2==a.A[t]?rf=5:2<a.A[t]&&(rf=6);Kc=1;db[t]=iu($m);Kc*=126;db[t]=du(db[t],iu(a.x[t]*Kc));Kc*=7;db[t]=du(db[t],iu(rf*Kc));Kc*=7;db[t]=du(db[t],iu(Zm*Kc));Kc*=783;db[t]=du(db[t],iu(a.z[t]*Kc))}for(Ce=0;!GH(a,Cb,db);){Xs=!1;for(t=1;t<=a.t;++t)Cb[t]!=vd[t]&&(vd[t]=Cb[t],Xs=!0);if(Xs){for(t=1;t<=a.t;++t){db[t]=nh;for(xa=1;xa<=a.z[t];++xa)db[t]=mu(db[t],Kj[Cb[a.G[t][xa]]])}Ce=0}else if(0<Ce){for(t=1;t<=a.t;++t)db[t]=nh;t=1;a:for(;t<=a.t- +1;++t)for(xa=t+1;xa<=a.t;++xa)if(Cb[t]==Cb[xa]){db[t]=oh;break a}}else{for(t=1;t<=a.t;++t){db[t]=nh;for(xa=1;xa<=a.z[t];++xa)kf=a.G[t][xa],db[t]=mu(db[t],iu(a.c[kf]*a.i[CH(a,t,kf)]))}Ce=1}GH(a,Cb,db);for(t=1;t<=a.t;++t)db[t]=iu(vd[t]*a.t+Cb[t])}for(t=1;t<=a.t;++t)vd[t]=Cb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(vd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; +a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];vd[t]=vd[Na];vd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Cb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Cb[a.H[t]],a.I[t]=Cb[a.I[t]],a.H[t]>a.I[t]&&(Wd=a.H[t],a.H[t]=a.I[t],a.I[t]=Wd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Ym=Xm= +a.t;cc=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Xm?(Xm=a.H[xa],Ym=a.I[xa],cc=xa):a.H[xa]==Xm&&a.I[xa]<Ym&&(Ym=a.I[xa],cc=xa);Wd=a.H[t];a.H[t]=a.H[cc];a.H[cc]=Wd;Wd=a.I[t];a.I[t]=a.I[cc];a.I[cc]=Wd;Wd=a.s[t];a.s[t]=a.s[cc];a.s[cc]=Wd;Wd=a.B[t];a.B[t]=a.B[cc];a.B[cc]=Wd;OI=a.f[t];a.f[t]=a.f[cc];a.f[cc]=OI}zE(a);VG(a);MH(a,G);NH(a,w,G)}else{MH(a,G);a.i=v(H,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(H,k,-1,a.t+1,1);Hc=1;a.b[1]=1;for(da=0;;){M=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=tb[c]){Gc=!0;for(J=1;J<=oc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Gc=!1;break}Gc&&(++oc,o[oc]=c,n[oc]=g)}}else m[++M]=g;if(0==M){if(Hc==a.t)break;c=l[da--]}else if(1==M)tb[m[1]]=c,c=m[1],a.b[c]=++Hc;else{l[++da]=c;e=0;for(q=1;q<=M;++q)if(h=CH(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=CH(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);tb[e]=c;c=e;a.b[e]=++Hc}}tb=v(H,k,-1,a.t+1,1);b=v(H,k,-1,a.t+1,1);O=v(KH,r,-1,a.t+1,2);Rd=v(KH,r,-1,a.t+1,2);f=Hc=da=0; +for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(tb[c]=f);b[++Hc]=c;for(a.b[c]=0;;){M=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=oc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Rd[c]=!0;c=l[da--]}else break}f=c;c=e;1<M&&(l[++da]=f,O[e]=!0)}Sd=v(H,k,-1,a.u+1,1);Td=v(H,k,-1,a.t+1,1);if(a.n.Jb){var QI=tb,YM=oc,$s,RI,Ch,Je,at,bt,Ma,Lj,ct;Ch=v(H,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)Ch[b[Ma]]=Ma;at=v(KH, +r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)$s=b[Ma],RI=QI[$s],Je=CH(a,$s,RI),0!=Je&&(PH(a,Je,Ch,Sd,G),at[Je]=!0);for(Ma=1;Ma<=a.u;++Ma)at[Ma]||PH(a,Ma,Ch,Sd,G);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){bt=ct=0;for(Lj=1;Lj<=a.z[Ma];++Lj){Je=CH(a,Ma,a.G[Ma][Lj]);if(5==a.i[Je])continue a;1==a.s[Je]&&0!=QH(a,Je,Ma)&&++ct;2==a.s[Je]&&(bt=a.G[Ma][Lj])}if(0!=ct)if(0<bt){var ia=a,TI=Ma,tf=Ch,Xc=Td,qc=void 0,Mj=void 0,Lc=void 0,Ke=void 0,Mc=void 0,cn=void 0,dn=void 0,en=void 0,Xd=void 0,Yc=void 0,Zc=void 0, +dt=void 0,Nj=void 0,Yd=void 0,Oj=void 0,Le=void 0,Pj=void 0,et=void 0,Qj=void 0,Me=void 0,UI=void 0,uf=void 0,VI=void 0,ft=void 0,Rj=void 0,vf=void 0,Zc=1,Mj=TI,qc=v(H,k,-1,ia.t+1,1);for(qc[1]=TI;;){dt=!1;for(Yc=1;Yc<=ia.z[Mj];++Yc)if(Lc=ia.G[Mj][Yc],!(Lc==qc[1]||Lc==qc[Zc-1]))if(Ke=CH(ia,Mj,Lc),2==ia.s[Ke]&&5!=ia.i[Ke]){Mj=qc[++Zc]=Lc;dt=!0;break}if(!dt)break}if(!(0==Zc%2||2>ia.z[qc[Zc]]||3<ia.z[qc[Zc]])){vf=qc[1];Mc=qc[~~((Zc+1)/2)];Xd=qc[Zc];uf=Me=Le=Yd=0;ft=et=!1;for(Yc=1;Yc<=ia.z[vf];++Yc)Lc= +ia.G[vf][Yc],Ke=CH(ia,vf,Lc),1!=ia.s[Ke]||5==ia.i[Ke]||(0==Yd?Yd=Lc:Le=Lc);0<tf[Le]&&tf[Yd]>tf[Le]&&(cn=Yd,Yd=Le,Le=cn);Nj=Yd;0==Yd&&(Nj=Le,et=!0);for(Yc=1;Yc<=ia.z[Xd];++Yc)Lc=ia.G[Xd][Yc],Ke=CH(ia,Xd,Lc),1!=ia.s[Ke]||5==ia.i[Ke]||(0==Me?Me=Lc:uf=Lc);0<tf[uf]&&tf[Me]>tf[uf]&&(cn=Me,Me=uf,uf=cn);Qj=Me;0==Me&&(Qj=uf,ft=!0);Oj=QH(ia,CH(ia,vf,Yd),vf);Pj=QH(ia,CH(ia,vf,Le),vf);UI=QH(ia,CH(ia,Xd,Me),Xd);VI=QH(ia,CH(ia,Xd,uf),Xd);1<(0>Oj+Pj?-(Oj+Pj):Oj+Pj)||0!=UI||0!=VI?Sr(ia.n,"Bad stereoinfo on allene !"): +(dn=ia.J[qc[Zc-1]]-ia.J[Xd],en=ia.M[qc[Zc-1]]-ia.M[Xd],Rj=Math.sqrt(dn*dn+en*en),0.001>Rj&&(Rj=0.001),0<(ia.M[Qj]-ia.M[qc[Zc-1]])*(dn/Rj)-(ia.J[Qj]-ia.J[qc[Zc-1]])*(en/Rj)?Xc[Mc]=1:Xc[Mc]=-1,et&&(Xc[Mc]*=-1),ft&&(Xc[Mc]*=-1),Nj==Yd&&0>Oj&&(Xc[Mc]*=-1),Nj==Le&&0>Pj&&(Xc[Mc]*=-1),tf[Nj]>tf[Qj]&&(Xc[Mc]*=-1))}}else b:{var rc=a,sc=Ma,ZM=QI,$M=Ch,aN=o,bN=n,cN=YM,fn=Td,gn=void 0,$c=void 0,gt=void 0,Dh=void 0,Ba=void 0,Eh=void 0,zd=void 0,Sj=void 0,Zd=void 0,Nb=void 0,ea=void 0,Eb=void 0,Ne=void 0,hn=void 0, +ad=void 0,ma=void 0,jn=void 0,Eb=v(H,k,-1,4,1),hn=v(H,k,-1,4,1),Fh=rc,$d=sc,WI=$M,ht=ZM,XI=aN,YI=bN,dN=cN,Fb=Eb,Tj=void 0,bd=void 0,kn=void 0,ln=void 0,it=void 0,Uj=void 0,Uj=-1;0<ht[$d]&&(Fb[++Uj]=ht[$d]);for(bd=1;bd<=dN;++bd)XI[bd]==$d&&(Fb[++Uj]=YI[bd]),YI[bd]==$d&&(Fb[++Uj]=XI[bd]);for(bd=Uj+1;bd<Fh.z[$d];++bd){it=Fh.t+1;kn=1;c:for(;kn<=Fh.z[$d];++kn){Tj=Fh.G[$d][kn];for(ln=0;ln<bd;++ln)if(Tj==Fb[ln])continue c;WI[Tj]<it&&(it=WI[Tj],Fb[bd]=Tj)}}0==ht[$d]&&0<Fh.x[$d]?(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]= +Fb[0],Fb[0]=-1):0<Fh.x[$d]&&(Fb[3]=Fb[2],Fb[2]=Fb[1],Fb[1]=-1);for(Ba=Sj=Eh=Dh=jn=zd=Nb=0;4>Ba;++Ba)0>=Eb[Ba]||(gn=CH(rc,sc,Eb[Ba]),hn[Ba]=QH(rc,gn,sc),0<hn[Ba]?(++Nb,jn=Eb[Ba],Eh=Eb[Ba]):0>hn[Ba]?(++zd,Dh=Eb[Ba],Eh=Eb[Ba]):Sj=Eb[Ba]);Zd=Nb+zd;ma=v(H,k,-1,4,1);ad=0;if(3==rc.z[sc]){if(1==Nb&&1==zd||3==Zd&&0<Nb&&0<zd){Sr(rc.n,"Error in C3H stereospecification !");break b}Ne=Eb[0];1==Zd?Ne=Eh:2==Zd&&(Ne=Sj);ea=AH(rc,sc,Ne,Eb);ma[0]=Eh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Nb?ad=1:ad=-1}else if(4==rc.z[sc])if(1== +Zd)ea=AH(rc,sc,Eh,Eb),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Nb?ad=1:ad=-1;else{Ne=Eb[0];1<Sj&&(Ne=Sj);1==Nb?Ne=jn:1==zd&&(Ne=Dh);ea=AH(rc,sc,Ne,Eb);$c=v(H,k,-1,4,1);for(Ba=0;4>Ba;++Ba)gn=CH(rc,sc,ea[Ba]),$c[Ba]=QH(rc,gn,sc);if(4==Zd){if(0==Nb||0==zd){Sr(rc.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==zd)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],ad=$c[0];else{for(Ba=0;4>Ba;++Ba)-1==$c[Ba]&&($c[Ba]=0);Zd=2}}else if(3==Zd)if(3==Nb||3==zd)ma[0]=ea[0],ma[1]=ea[3],ma[2]= +ea[2],ma[3]=ea[1],0<Nb?ad=-1:ad=1;else{1==Nb?Nb=gt=1:zd=gt=-1;for(Ba=0;4>Ba;++Ba)$c[Ba]==gt&&($c[Ba]=0);Zd=2}if(2==Zd)if(1==Nb&&1==zd)ea[1]==Dh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==Dh&&(ea[2]=ea[3]),ma[0]=jn,ma[1]=Dh,ma[2]=ea[2],ma[3]=ea[1],ad=1;else{if($c[0]==$c[1]||$c[1]==$c[2]){Sr(rc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=$c[0]?(ma[0]=ea[0],ma[1]=ea[2],ma[2]=ea[1],ma[3]=ea[3]):(ma[0]=ea[1],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[0]);1<Nb?ad=1:ad=-1}}var W=ma,Vj=Eb,kb=void 0;Vj[0]==W[1]?(kb= +W[0],W[0]=W[1],W[1]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Vj[0]==W[2]?(kb=W[2],W[2]=W[0],W[0]=kb,kb=W[1],W[1]=W[3],W[3]=kb):Vj[0]==W[3]&&(kb=W[3],W[3]=W[0],W[0]=kb,kb=W[1],W[1]=W[2],W[2]=kb);Vj[1]==W[2]?(kb=W[1],W[1]=W[2],W[2]=kb,kb=W[2],W[2]=W[3],W[3]=kb):Vj[1]==W[3]&&(kb=W[1],W[1]=W[3],W[3]=kb,kb=W[2],W[2]=W[3],W[3]=kb);ma[2]==Eb[2]?fn[sc]=1:ma[2]==Eb[3]?fn[sc]=-1:Sr(rc.n,"Error in stereoprocessing ! - t30");fn[sc]*=ad}}}Va=new jF;i=v(H,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q]; +O[c]&&(Va.b.b+=ua);0<tb[q]&&RH(a,c,tb[c],Va,Sd);var Gh=w[c],Gb=void 0,Wj=void 0,Hh=void 0,T=void 0,T=Rc,Gb=!1;0!=a.A[c]&&(Gb=!0);0!=Td[c]&&(Gb=!0);Hh=-1;for(Wj=1;Wj<=a.y;++Wj)if(a.q[Wj][0]==c){Hh=a.q[Wj][1];break}-1<Hh&&(Gb=!0);a.n.Ib&&0<a.e[c]&&(Gb=!0,Hh=1);switch(a.c[c]){case 2:T=Ab;break;case 3:Gh?T="c":T=Ib;break;case 4:Gh?(T=Gf,0<a.x[c]&&(Gb=!0)):T=gc;break;case 5:Gh?T="o":T=nc;break;case 7:Gh?(T="p",0<a.x[c]&&(Gb=!0)):T=tc;break;case 8:Gh?T=rg:T=Ec;break;case 13:Gh?T=wg:T=Ic;Gb=!0;break;case 6:T= +Jc;Gb=!0;break;case 9:T=Tb;break;case 10:T=Mb;break;case 11:T=Hb;break;case 12:T=Zb;break;case 1:T=Xb;Gb=!0;break;case 19:T=uc;Gb=!0;break;case 20:T=vc;Gb=!0;break;case 21:T=wc;Gb=!0;break;case 22:T=xc;Gb=!0;break;case 18:Gb=!0,T=a.o[c],(D(T,wa)||D(T,Wc)||D(T,wb))&&(Gb=!1)}Gb&&(T=Sc+T,1==Td[c]?T+=ub:-1==Td[c]&&(T+=vb),1==a.x[c]?T+=Xb:1<a.x[c]&&(T+=Xb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ya:T+=Ca,1<Zj(a.A[c])&&(T+=Zj(a.A[c]))),-1<Hh&&(T+=mb+Hh),T+=Uc);yn(Va.b,T);for(A=1;A<=oc;++A)if(o[A]==c||n[A]==c)d= +n[A],d==c&&(d=o[A]),i[c]<i[d]&&RH(a,o[A],n[A],Va,Sd),9<A&&(Va.b.b+="%"),xn(Va,j+(new R(A)).b);Rd[c]&&(Va.b.b+=va)}return Va.b.b} +function TG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)qE(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function UG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&TG(a,c);0==a.z[d]&&TG(a,d)} +function LH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=CH(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&TG(a,c)}}}function IH(a){var b;b=a.c.length;a.G=zt([b,7]);a.z=v(H,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function NH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(H,k,-1,a.u+1,1);o=v(KH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[CH(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:JH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(KH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], +e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function hG(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(K(bF((a.J[b]+a.J[c])/2))),a.N[d]=L(K(bF((a.M[b]+a.M[c])/2)))}function MH(a,b){var c;for(c=1;c<=a.u;++c)EG(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function CG(a,b){var c;c=(OF(),gE)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} +function JH(a,b){return 2==a.s[b]?!0:!1}function EG(a,b,c){var d,e,f,g;g=1;a.b=v(H,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function fH(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=zt([b+5,2]),kF(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function eE(a){var b;a.y=0;a.r=0;qH(a);for(b=1;b<=a.t;++b)a.D=b,fH(a);a.D=0} +function SG(a){var b,c;b=v(eG,r,-1,4,1);fG(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function aG(a,b){var c,d,e,f,g,i,h,l;c=v(eG,r,-1,4,1);fG(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;fG(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function oH(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function WG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Sc)&&dF(c,Uc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Xb);g=Yj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=ro(c,d+1);try{a.n.y=lD(i,10)}catch(h){if(h=Si(h),y(h,119))a.n.y=0;else throw h;}a.D=b;fH(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=D(d,Ib)?3:D(d,Ab)?2:D(d,gc)?4:D(d,nc)?5:D(d,tc)?7:D(d,Ec)?8:D(d,Tb)?9:D(d,Mb)?10:D(d,Hb)?11:D(d,Zb)?12:D(d,Xb)?1:D(d,Ic)?13:D(d,Jc)?6:D(d,uc)?19:D(d,vc)?20:D(d,wc)?21:D(d,xc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=cF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=cF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=cF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=cF(c,g++);for(;45==e;)--d,e=cF(c,g++)}a.A[b]=d}}} +function jE(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new FD(b);try{for(;b.k=yD(b,b.b),b.k<b.j;)d=YE(lD(BD(b),10)).b,c=e=YE(lD(BD(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Si(f),y(f,119))vn(f);else throw f;}}function RH(a,b,c,d,e){b=CH(a,b,c);5!=a.i[b]&&JH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=sb,a=a.f[b],null!=a&&(e=a),yn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Tc)} +function gH(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,Sr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:Sr(a.n,"Stereomarking allowed only on single and double bonds!")} +function PH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=CH(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=CH(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, +o=i,i=g);h=CH(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=CH(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))Sr(a.n,"Not unique E/Z geometry !");else{i=CH(a,b,e);f=CH(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=CH(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== +d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function HH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=CH(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(JH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function QH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function VG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=HH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function iG(a){zH(this);this.n=a;this.y=this.u=this.t=0} +function JG(a,b){var c,d,e,f,g,i,h;iG.call(this,a);f=j;i=HG(b);if(null!=i){h=new ED(b,i,!0);for(e=1;4>=e;++e)f=IG(h,i);g=YE(lD(jo(f.substr(0,3)),10)).b;c=YE(lD(jo(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)hH(this),f=IG(h,i),this.J[e]=(new XE(UE(jo(f.substr(0,10))))).b,this.M[e]=-(new XE(UE(jo(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=jo(f.substr(31,d-31)),WG(this,e,d),62<=f.length&&(f=jo(f.substr(60,3)),0<f.length&&(f=YE(lD(f,10)).b,0<f&&(this.D=e,a.y=f,fH(this),this.D=0)));for(e=1;e<=c;++e)mH(this), +f=IG(h,i),this.H[e]=YE(lD(jo(f.substr(0,3)),10)).b,this.I[e]=YE(lD(jo(f.substr(3,3)),10)).b,g=YE(lD(jo(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=YE(lD(jo(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);IH(this);oH(this);gG(this);for(zE(this);(h.k=yD(h,h.b),h.k<h.j)&&!(null==(f=BD(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new DD(f);BD(g);BD(g);i=YE(lD(BD(g),10)).b; +for(e=1;e<=i;++e)c=YE(lD(BD(g),10)).b,this.A[c]=YE(lD(BD(g),10)).b}if(0==f.indexOf("M APO")){g=new DD(f);BD(g);BD(g);i=YE(lD(BD(g),10)).b;for(e=1;e<=i;++e)c=YE(lD(BD(g),10)).b,f=YE(lD(BD(g),10)).b,this.D=c,$(this,0),WG(this,this.t,uc+f),this.D=0}}LH(this);zE(this)}} +function yE(a,b){var c,d,e,f,g;iG.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));dF(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new DD(b);d=YE(lD(BD(f),10)).b;e=YE(lD(BD(f),10)).b;for(c=1;c<=d;++c)g=BD(f),hH(this),WG(this,this.t,g),this.J[c]=(new XE(UE(BD(f)))).b,this.M[c]=-(new XE(UE(BD(f)))).b;for(c=1;c<=e;++c)if(mH(this),this.H[c]=YE(lD(BD(f),10)).b,this.I[c]=YE(lD(BD(f),10)).b,this.s[c]=YE(lD(BD(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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