diff options
Diffstat (limited to 'public/jsme_bak/F36D9482E6DACEA4F906EA0DC69485B4.cache.html')
| -rw-r--r-- | public/jsme_bak/F36D9482E6DACEA4F906EA0DC69485B4.cache.html | 612 |
1 files changed, 612 insertions, 0 deletions
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113:Y(b,QA);c=a.X-8;e=g+~~((a.X-c)/2);d=f+~~((a.X-c)/2);rB(b,e,d,c,c);Y(b,KA);NF(a, +b,g,f,FA,"i");break;case 201:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)+2);Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2)-2);Z(b,g+a.X-c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)-2);break;case 202:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));break;case 203:Z(b,g+c,f+~~(a.X/2)-2,g+a.X-c,f+~~(a.X/2)-2);Z(b,g+c,f+~~(a.X/2)+2,g+a.X-c,f+~~(a.X/2)+2);break;case 204:Z(b,g+c,f+~~(a.X/2),g+a.X-c,f+~~(a.X/2));Z(b,g+c,f+~~(a.X/2)-3,g+a.X-c,f+~~(a.X/2)-3);Z(b,g+c,f+~~(a.X/2)+3,g+a.X-c,f+~~(a.X/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:OF(a,b,g,f+2,3);break;case 207:OF(a,b,g,f,4);break;case 208:OF(a,b,g,f,5);break;case 209:OF(a,b,g,f,1);break;case 210:OF(a,b,g,f,6);break;case 211:OF(a,b,g,f,7);break;case 212:OF(a,b,g,f,8);break;case 213:MF(a,b,g,f,"FG"),a.E=new GB(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!=xD[c]&&NF(a,b,g,f,wD[c],xD[c])}function PF(a){var b,c,d;a.ib&&(null==a.I&&(a.I=j),d=a.H.a,c=a.B.b-a.X,b=a.X,Y(d,KD),rB(d,0,0,c,b),a.mb?(Y(d,(EA(),JA)),GF(d,-1,0,c,b-1)):(Y(d,lF),Z(d,0,0,c-1-2,0),Y(d,SA(KD)),Z(d,0,b-1,c-1,b-1),Z(d,c-1,0,c-1,b-1)),QF(d,a.W),Y(d,(EA(),KA)),-1!=a.I.toLowerCase().indexOf(ge)&&Y(d,LA),RF(d,a.I,10,15),SF(a.Nb,a.H,a.X,a.B.a-a.X))} +function TF(a){var b,c,d,e;if(a.jb){d=a.P.a;c=a.X;b=a.B.a-2*a.X-a.R;Y(d,KD);rB(d,0,0,c,b);a.mb?(Y(d,(EA(),JA)),Z(d,0,b-1,c,b-1),e=sD*(a.X+a.R)+2,Z(d,0,e,c,e),Z(d,0,e,0,b),Z(d,a.X-1,e,a.X-1,b-a.X)):(Y(d,lF),Z(d,0,0,0,b-1),Z(d,0,sD*a.X,b-1,sD*a.X),Y(d,SA(KD)),Z(d,c-1,0,c-1,b-1-a.X),Z(d,0,b-1,c-1,b-1));for(b=3;b<=sD+2;++b)FF(a,d,1,b);SF(a.Nb,a.P,0,2*a.X+a.R)}} +function UF(a){var b,c,d,e;if(a.kb){e=a.bb.a;c=a.B.b-a.X;b=a.B.a-3*a.X-a.R;Y(e,a.s);rB(e,0,0,c,b);d=a.cb?(NB(),QB):(NB(),SB);if((NB(),OB)==(NB(),OB))d==QB?e.a=j:e.a=tg;d=new cA(a.db);(e.n=d)&&d&&(e.b='stroke-width="'+d.e+ga);for(d=1;d<=a.sb;++d){var f=a.eb[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,X=h=o=h=void 0,ca=w=A=void 0,M=ca=q=n=l=A=m=q=G=J=n=void 0,M=h=n=o=o=J=M=X=i=O=O=G=X=n=n=O=X=void 0,w=A=1,l= +2,ca=3;f.v&&(CF(f),zF(f.k,1,f.k.sb,0),f.v=!1);1!=f.k.A&&(l*=f.k.A,ca*=f.k.A,i=1,0.7>f.k.A&&(i=1.2),i=I(13*f.k.A*i),f.k.j=new eB(Vb,0,i),f.k.k=new UB((iq(),f.k.j)));f.k.z&&(Y(g,(EA(),KA)),GF(g,0,0,f.k.B.b-1,f.k.B.a-1));if(0!=f.s){if(-1==f.j){m=L(K(Math.round(12*l)));for(i=1;i<=f.s;++i)0<f.d[i]&&7>f.d[i]&&(Y(g,(jF(),nF)[f.d[i]]),h=g,o=I(f.I[i]-m/2),O=I(f.L[i]-m/2),X=M=m,HF(h,!0),IF(h,JF(h,o,O,M,X)));for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],0!=f.d[h]&&f.d[h]==f.d[m]&&(Y(g,(jF(),nF)[f.d[h]]),n=f.I[m]-f.I[h], +A=f.L[m]-f.L[h],w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w,q=3*ca*A,n=3*ca*w,O=v(H,r,-1,4,1),o=v(H,r,-1,4,1),O[0]=I(f.I[h]+q),o[0]=I(f.L[h]-n),O[1]=I(f.I[m]+q),o[1]=I(f.L[m]-n),O[2]=I(f.I[m]-q),o[2]=I(f.L[m]+n),O[3]=I(f.I[h]-q),o[3]=I(f.L[h]+n),m=g,h=O,HF(m,!0),IF(m,VF(m,h,o,4,!0)))}for(i=1;i<=f.t;++i){Y(g,(EA(),KA));h=f.G[i];m=f.H[i];1==f.j&&0!=f.d[h]&&f.d[h]==f.d[m]&&Y(g,(jF(),nF)[f.d[h]]);if(3==f.A[i]||4==f.A[i])o=h,h=m,m=o;X=f.I[h];M=f.L[h];O=f.I[m];o=f.L[m];if(1!=f.r[i]||0!=f.A[i])n=O-X,A=o- +M,w=Math.sqrt(n*n+A*A),1>w&&(w=1),A/=w,w=n/w;switch(f.r[i]){case 2:10<=f.A[i]&&Y(g,OA);q=l*A;n=l*w;Z(g,L(K(Math.round(X+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(X-q))),L(K(Math.round(M+n))),L(K(Math.round(O-q))),L(K(Math.round(o+n))));Y(g,KA);break;case 3:m=L(K(Math.round(X)));h=L(K(Math.round(M)));O=L(K(Math.round(O)));o=L(K(Math.round(o)));Z(g,m,h,O,o);X=L(K(Math.round(ca*A)));M=L(K(Math.round(ca*w)));Z(g,m+X,h-M,O+X,o-M);Z(g,m-X,h+M,O-X,o+M);break; +case 9:case 0:for(h=0;10>h;++h)G=X-(X-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))));QF(g,f.k.j);m=WF(f.k.k);n=f.e[i];h=rb;null!=n&&(h=n);n=VB(f.k.k,h);X=L(K(Math.round((X+O)/2-n/2)));n=L(K(Math.round((M+o)/2+~~(m/2)-1)));Y(g,OA);RF(g,h,X,n);Y(g,KA);break;default:if(1==f.A[i]||3==f.A[i])q=ca*A,n=ca*w,J=v(H,r,-1,3,1),G=v(H,r,-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(X))),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,HF(m,!0),IF(m,VF(m,h,o,3,!0));else if(2==f.A[i]||4==f.A[i]){q=ca*A;n=ca*w;for(h=0;10>h;++h)G=X-(X-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(X))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(AF,k,-1,f.s+1,1);A=v(H,r,-1,f.s+1,1);for(i=1;i<=f.t;++i)h=f.G[i],m=f.H[i],l=f.I[h],o=f.I[m],++A[h],++A[m],w[h]=w[h]/ +A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];QF(g,f.k.j);m=WF(f.k.k);M=v(nt,k,1,f.s+1,0);O=v(H,r,-1,f.s+1,1);o=v(H,r,-1,f.s+1,1);l=v(XF,k,53,f.s+1,0);for(i=1;i<=f.s;++i)h=YF(f,i),(null==h||1>h.length)&&(h=xa),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=VB(f.k.k,h),l[i]=ZF(f,i,O[i],O[i],m,!1)):(X=w[i]<f.I[i],G=!0,1<A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(G=!1),2<A[i]&&(G=!1),1==A[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(X=!0),n=h,J=j,f.k.Eb&&0<f.w[i]&&(J+=Ub, +1<f.w[i]&&(J+=f.w[i])),q=j,0!=f.z[i]&&(1<Rj(f.z[i])&&(q+=Rj(f.z[i])),0<f.z[i]?q+=za:q+=Ca),X||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),M[i]=h,n=VB(f.k.k,n),q=VB(f.k.k,h),O[i]=n,o[i]=q,q=l[i]=ZF(f,i,n,q,m,X),X=q.c+2+1,n=q.d+m+2,Y(g,f.k.s),-1==f.j&&0!=f.d[i]&&Y(g,(jF(),nF)[f.d[i]]),rB(g,q.c,q.d,q.b,q.a),1==f.j?0!=f.d[i]?Y(g,(jF(),nF)[f.d[i]]):Y(g,(EA(),KA)):Y(g,(jF(),wD)[f.b[i]]),RF(g,h,X,n));for(h=1;h<=f.x;++h)i=f.p[h][0],n=O[i],q=o[i],X=L(K(wE(f.I[i]-n/2))),n=L(K(wE(f.L[i]+~~(m/2)-1))),Y(g,(EA(),OA)),RF(g, 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+f.k.b&&(ca=g,i=J,A=G,ca.n&&(HF(ca,!1),IF(ca,VF(ca,i,A,5,!0)))),106==f.k.b&&$F(f,f.G[f.D],f.H[f.D]))){ca=0;for(i=1;i<=f.s;++i)0<f.a[i]&&++ca;if(ca>~~(f.s/2))for(i=1;i<=f.s;++i)0<f.a[i]?f.a[i]=0:f.a[i]=1;Y(g,(EA(),LA));for(i=1;i<=f.s;++i)0<f.a[i]&&(q=l[i],GF(g,q.c,q.d,q.b,q.a))}}}a.y||(a.mb?(Y(e,(EA(),JA)),Z(e,c-1,0,c-1,b-1)):(Y(e,SA(KD)),Z(e,c-1,0,c-1,b-1),Y(e,KD),Z(e,c-2,0,c-2,b-1),Y(e,lF),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(EA(),OA)),Z(e,d,~~(b/2),d+48,~~(b/2)),Z(e,d+48,~~(b/2),d+48- +6,~~(b/2)+6),Z(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.y&&(a.S=new eB(Vb,0,13),a.V=new UB(a.S),null!=a.ab&&(d=VB(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(EA(),KA)),QF(e,a.S),RF(e,a.ab,c,b)));SF(a.Nb,a.bb,a.X,2*a.X+a.R)}} +function OF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(H,r,-1,9,1);l=v(H,r,-1,9,1);c+=~~(a.X/2);d+=~~(a.X/2);a=~~(a.X/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.n&&(HF(b,!1),IF(b,VF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Z(b,h[0],l[0],h[1],l[1]);Z(b,h[2],l[2],h[3],l[3]);Z(b,h[4],l[4],h[5],l[5])}} +function aG(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,KD);rB(d,0,0,b,c);a.mb?(Y(d,(EA(),JA)),c=13*(a.X+a.R),GF(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,SA(KD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,lF),Z(d,0,0,b-1,0));c=a.b;233<=a.b&&262>=a.b&&(a.b=213);for(b=1;13>=b;++b)FF(a,d,b,1),FF(a,d,b,2);a.b=c;SF(a.Nb,a.Kb,0,0)}} +function LF(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Z(a,i,n,f,h);Z(a,g,n,f,h);i=~~(l/3);Z(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);KF(a,b,c+m-i,f,d-4-i-1,e,h)} +function bG(a,b){var c,d,e,f,g,i,h;PD(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=cG(b);h=new $C(b,g,!0);d=j;for(c=1;5>=c;++c)d=dG(h,g);c=sE(HC(Un(d.substr(0,3)),10)).a;f=sE(HC(Un(d.substr(3,3)),10)).a;dG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=dG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new eG(a,e)}zF(a,1,c,1);zF(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new eG(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",fD(a),!1;null!=a.f&&a.Y&&AD(a.Y,a.f,!0);null!=a.i&& +a.Y&&AD(a.Y,a.i,!1);g=fG(a.Y,!1);if(1==g)a.eb[++a.sb]=a.Y;else{a.hb=!0;for(d=1;d<=g;++d)a.eb[++a.sb]=new gG(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];zF(a,1,g,0)}fD(a);return!0} +function hG(a,b){var c,d,e,f,g,i,h,l;PD(a);c=f=0;l=new $C(b,"|>",!0);e=-1<b.indexOf(qb);i=1;g=TC(l);a.sb=0;for(d=1;d<=g;++d)if(h=XC(l),Un(h),!D(h,fh))if(D(h,qb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new TD(a,h);if(0==a.Y.s)return VD(a,"ERROR - problems in reading/processing molecule !"),tC(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return VD(a,"ERROR - strange reaction - fixing !"),tC(),!1;if(3<i)return VD(a,"ERROR - strange reaction !"),tC(),!1;1<a.sb&&!e&&uD(a,Af);e&&!a.Ab&&uD(a,cg);!e&&a.Ab&& +uD(a,Ef);e?(zF(a,1,f,1),zF(a,f+1,c-1,2),zF(a,c,a.sb,3)):zF(a,1,a.sb,0);fD(a);return!0}function wr(a,b){a.ib=!0;a.I=b} +function Ar(a,b){var c,d;if(0==b)return!1;xF(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:LD(a);d=a.Z;d.a=d.b;d.b.c=null;iG(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;jG(a,gF(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new Kv("Cannot redo. Index is out of range."); +if(!d.a.c)throw new Kv(Zb);d.a=d.a.c;jG(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=yu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=gc):(wr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=zE(d),BD(a,d,!1),null!=a.qb&&bD(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=yu(d,d.a)):d=null;null==d?(a.ib=!0,a.I=gc):(wr(a,cc+(a.Cb.a+1)+da+a.Cb.c),d=zE(d),BD(a,d,!1),null!=a.qb&&bD(a.qb,null));break;case 101:a.Fb&&aF(a.Fb);a.Fb=new kG(1,a);a.b=c;break;case 107:!a.yb?a.yb=new lG(a):a.yb._b.c.$?mG(a.yb._b.c): +ID(a.yb);break;case 113:a.a&&aF(a.a);a.a=new kG(0,a);a.b=c;break;case 103:a.kb=!0;a.nb=!0;a.b=c;break;case 105:a.kb=!0;a.p&&a.fb&&(a.fb=!1,vD(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=nG(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(AF,k,-1,4,1);BF(a.Y,d);a.kb=!0;a.Y=new qF(a.Y);d=I(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;UD(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,oG(a.Y,a.Y.C),a.Y.C=0,yF(a)):0<a.Y.D&&(a.kb=!0,pG(a.Y,a.Y.D), +a.Y.D=0,yF(a));qG(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new KB;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new DB(c),JB(i,g),g.c=c,Yz(g.d,a);Wy(a,i);a.D=i}rG(a.D.a,a,a.E.a,a.E.b)}else{a.jb=!0;a.lb=!0;switch(b){case 301:a.c=3;break;case 401:a.c=4;break;case 501:a.c=5;break;case 701:a.c=9;break;case 801:a.c=10;break;case 901:a.c=11;break;case 1001:a.c=12;break;case 601:a.c=8;break;case 1101:a.c=7;break;case 1300:a.c=1;break;case 1201:a.n&&(aF(a.n),a.n=null);0==a.Y.C&&(a.n=new kG(2,a));a.c= +18;break;case 1301:a.c=19;break;case 1302:a.c=20;break;case 1303:a.c=21;break;case 1304:a.c=22}0<a.Y.C&&(a.kb=!0,a.c!=a.Y.b[a.Y.C]&&18!=a.c&&(a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,yF(a)),18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),sG(a.Y,a.Y.C,d),yF(a)),qG(a.Y))}fD(a);return!0} +function Tq(a){var b,c,d;d=WD(a);c=j;if(a.Ab){var e,f,g;g=ct([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)nG(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(tG(g[1][0],3)+tG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+uG(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+uG(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new vG(a,a.eb,a.sb)),c=uG(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} +function wG(a,b,c,d){var e;e=c;var f=d,g,i;(g=xG(b),i=0!=(b.e&2),g||i)?(g=a.Ab?(!a.v&&(a.v=rD(a,!0)),a.v):(!a.u&&(a.u=rD(a,!1)),a.u),rG(g.a,a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=yG(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){e=0;for(b=1;13>=b;++b)if(c<b*(a.X+a.R)){e=b;break}c=0;for(b=1;b<=sD+2;++b)if(d<b*(a.X+a.R)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",fD(a),!0; +if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=Ar(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)oG(a.Y,a.Y.C),a.Y.C=0,yF(a);else{if(106==a.b)return!0;if(108==a.b)zG(a.Y,a.Y.C,0),yF(a);else if(157==a.b)zG(a.Y,a.Y.C,1),yF(a);else if(158==a.b)zG(a.Y,a.Y.C,-1),yF(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):yF(a);else if(206<= +a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(230==a.b)a.N=3,yF(a);else if(233<=a.b&&262>a.b)BG(a.Y,!1),yF(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;sG(a.Y,a.Y.C,$n(a.yb.e._b.a.gb,Xg));yF(a)}else if(105==a.b)CG(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),1>d.length&&(d=Oc),sG(a.Y,a.Y.C,d)),yF(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(0<a.Y.D)if(104==a.b)pG(a.Y,a.Y.D),a.Y.D= +0,yF(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])wr(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;oG(d,c);d.a[c]=0}a.Y.D=0;yF(a)}else if(201==a.b)DG(a.Y,a.Y.D),yF(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),yF(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,yF(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,yF(a);else if(206<= +a.b&&229>=a.b)a.N=2,AG(a.Y),yF(a);else if(107==a.b){if(!a.yb.b)return!0;d=$n(a.yb.e._b.a.gb,Xg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;yF(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new EF(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(EG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<=a.b&&229>=a.b? +(a.Y.K=c,a.Y.N=d,a.N=2,AG(a.Y)):300<a.b?(EG(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=$n((xr(),yr)._b.a.gb,Xg),1>d.length&&(d=Oc),sG(a.Y,1,d))):230==a.b?zD(a,null):233<=a.b&&262>a.b?(EG(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,BG(a.Y,!0)):tC();yF(a)}else e=!1;e&&(qG(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,fD(a))}return e} +function FG(a,b,c,d){var e,f;if(a.y||!a.gb||xG(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=GG(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[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.I[l];n=f-b.L[l];l=-g/2+o*i+ +n*h;h=n*i-o*h;if(0>l)if(1<b.u)oG(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- +o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),pG(b,e),0<GG(b,b.s)&&(b.B=!0)}else{if(b.B)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.u;if(100<b.u){wr(b.k,"You are too focused on chains, enough of it for now !");--b.u;break 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Use Page Up/Down for SDF access ("+c+va);try{bG(a.a,b)?(wr(a.a,"Structure pasted"+d),yF(a.a)):(ID(new JD(a.a.I,a.a,KD)),PD(a.a)),Sz(a.a)}catch(h){if(h=Ki(h),y(h,74))d=a.a,d.ib=!0,d.I="ERROR - invalid MOL ",fD(d),ID(new JD(a.a.I,a.a,KD)),Sz(a.a);else throw h; +}}}function vr(a){this.a=a}s(536,1,{},vr);_.a=null;function sF(){sF=u;tF=new TG("COPY_SMILES",0);uF=new TG("COPY_MOL",1);vF=new TG("PASTE",2);UG=F(VG,k,89,[tF,uF,vF])}function TG(a,b){E.call(this,a,b)}s(537,139,{68:1,71:1,73:1,89:1},TG);var UG,uF,tF,vF;function OG(){this.d=v(QG,k,90,99,0)}s(538,1,{},OG);_.a=0;_.b=1;_.c=0;_.e=!1;_.f=0;_.i=!1; +function WG(a){a.b=v(H,r,-1,20,1);a.z=v(H,r,-1,20,1);a.I=v(AF,k,-1,20,1);a.L=v(AF,k,-1,20,1);a.F=ct([20,7]);a.d=v(H,r,-1,20,1);a.c=v(nt,k,1,20,0);a.n=v(nt,k,1,20,0);a.w=v(H,r,-1,20,1);a.y=v(H,r,-1,20,1);a.G=v(H,r,-1,20,1);a.H=v(H,r,-1,20,1);a.r=v(H,r,-1,20,1);a.A=v(H,r,-1,20,1);a.J=v(H,r,-1,20,1);a.M=v(H,r,-1,20,1);a.e=v(nt,k,1,20,0);a.p=ct([10,2]);a.i=v(H,r,-1,101,1)} +function XG(a,b,c,d){var e,f,g,i,h,l,m,o,n;h=v(H,r,-1,4,1);f=a.I[c]-a.I[b];g=a.L[c]-a.L[b];m=Math.sqrt(f*f+g*g);0.001>m&&(m=0.001);n=g/m;e=f/m;l=v(H,r,-1,4,1);for(i=0;4>i;++i)d[i]==c||0>=d[i]||(0==l[1]?l[1]=d[i]:0==l[2]?l[2]=d[i]:0==l[3]&&(l[3]=d[i]));o=v(AF,k,-1,4,1);d=v(AF,k,-1,4,1);for(i=1;3>=i;++i)3==i&&0==l[3]||(f=(a.I[l[i]]-a.I[b])*e+(a.L[l[i]]-a.L[b])*n,g=(a.L[l[i]]-a.L[b])*e-(a.I[l[i]]-a.I[b])*n,m=Math.sqrt(f*f+g*g),0.001>m&&(m=0.001),o[i]=g/m,d[i]=f/m);a=YG(o[1],d[1],o[2],d[2]);0<l[3]?(b= +YG(o[2],d[2],o[3],d[3]),d=YG(o[1],d[1],o[3],d[3]),0<a&&0<b?(h[1]=l[1],h[2]=l[2],h[3]=l[3]):0<d&&0>b?(h[1]=l[1],h[2]=l[3],h[3]=l[2]):0>a&&0<d?(h[1]=l[2],h[2]=l[1],h[3]=l[3]):0<b&&0>d?(h[1]=l[2],h[2]=l[3],h[3]=l[1]):0>d&&0<a?(h[1]=l[3],h[2]=l[1],h[3]=l[2]):0>b&&0>a&&(h[1]=l[3],h[2]=l[2],h[3]=l[1])):0<a?(h[1]=l[1],h[2]=l[2]):(h[1]=l[2],h[2]=l[1]);h[0]=c;return h} +function $(a,b){var c,d,e,f,g,i,h,l;EG(a);switch(a.y[a.C]){case 0:a.I[a.s]=a.I[a.C]+21.65*a.k.A;a.L[a.s]=a.L[a.C]+12.5*a.k.A;break;case 1:c=a.F[a.C][1];d=0;2==a.y[c]&&(a.F[c][1]==a.C?d=a.F[c][2]:d=a.F[c][1]);e=a.I[a.C]-a.I[c];f=a.L[a.C]-a.L[c];i=Math.sqrt(e*e+f*f);0.001>i&&(i=0.001);f/=i;e/=i;h=i+25*a.k.A*Math.cos(1.0471975511965976);l=25*a.k.A*Math.sin(1.0471975511965976);g=ZG(a,a.C,c);if(3==a.r[g]||204==a.k.b||1!=a.r[g]&&(203==a.k.b||204==a.k.b)||a.o)h=i+25*a.k.A,l=0;0<d&&0<(a.L[d]-a.L[c])*e-(a.I[d]- +a.I[c])*f&&(l=-l);0<b&&0>l?l=-l:0>b&&0<l&&(l=-l);a.I[a.s]=a.I[c]+h*e-l*f;a.L[a.s]=a.L[c]+l*e+h*f;break;case 2:c=v(AF,k,-1,2,1);$G(a,a.C,25*a.k.A,c);a.I[a.s]=c[0];a.L[a.s]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.y[a.C]&&!(c=a.F[a.C][g],e=a.I[a.C]-a.I[c],f=a.L[a.C]-a.L[c],i=Math.sqrt(e*e+f*f),0.001>i&&(i=0.001),a.I[a.s]=a.I[a.C]+25*a.k.A*e/i,a.L[a.s]=a.L[a.C]+25*a.k.A*f/i,0==GG(a,a.s)||g==a.y[a.C]);++g);break;default:--a.s;wr(a.k,"Are you trying to draw an hedgehog ?");a.k.N=9;return}a.y[a.s]= +1;++a.y[a.C];JG(a);a.r[a.t]=1;203==a.k.b&&(a.r[a.t]=2);204==a.k.b&&(a.r[a.t]=3);a.G[a.t]=a.C;a.H[a.t]=a.s;201==a.k.b&&DG(a,a.t);a.F[a.s][1]=a.C;a.F[a.C][a.y[a.C]]=a.s;a.J[a.t]=L(K(wE((a.I[a.C]+a.I[a.s])/2)));a.M[a.t]=L(K(wE((a.L[a.C]+a.L[a.s])/2)));a.K=a.I[a.s];a.N=a.L[a.s]} +function BG(a,b){var c;a.E=a.C;c=0;if(233==a.k.b||237==a.k.b||236==a.k.b||239==a.k.b||251==a.k.b||252==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.C=a.s-2,$(a,0),237==a.k.b&&(a.b[a.s]=10,a.b[a.s-1]=10,a.b[a.s-2]=10),236==a.k.b&&(a.b[a.s]=9,a.b[a.s-1]=9,a.b[a.s-2]=9),239==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=5,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),252==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s-2]=4,a.b[a.s-3]=8,a.r[a.t]=2,a.r[a.t-1]=2),251==a.k.b&&(a.b[a.s]=5,a.b[a.s-1]=5,a.b[a.s- +2]=5,a.b[a.s-3]=7,a.r[a.t]=2),c=4;else if(244==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.b[a.s]=8,a.C=a.s,a.o=!0,$(a,0),a.o=!1,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=5;else if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&zG(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,zG(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(240==a.k.b)$(a,0),a.C= +a.s,$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s-2,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=4;else if(260==a.k.b)$(a,0),a.C=a.s,$(a,0),a.b[a.s]=4,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(261==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.b[a.s]=5,a.r[a.t]=2,c=3;else if(241==a.k.b)$(a,0),a.b[a.s]=5,a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=4;else if(243==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,$(a,0),a.C=a.s-1,$(a,0),c=3;else if(238==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]= +3,a.o=!1,c=2;else if(249==a.k.b)$(a,0),a.C=a.s,$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=2;else if(250==a.k.b)$(a,0),a.r[a.t]=2,a.b[a.s]=5,c=1;else if(245==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.C=a.s,a.r[a.t]=3,$(a,0),a.o=!1,c=3;else if(242==a.k.b)$(a,0),a.C=a.s,a.o=!0,$(a,0),a.r[a.t]=3,a.b[a.s]=4,a.o=!1,c=2;else if(254==a.k.b)$(a,0),a.b[a.s]=9,c=1;else if(255==a.k.b)$(a,0),a.b[a.s]=10,c=1;else if(256==a.k.b)$(a,0),a.b[a.s]=11,c=1;else if(257==a.k.b)$(a,0),a.b[a.s]=12,c=1;else if(258==a.k.b)$(a,0),a.b[a.s]=4, +c=1;else if(259==a.k.b)$(a,0),a.b[a.s]=5,c=1;else if(246==a.k.b)$(a,0),a.C=a.s,$(a,0),c=2;else if(247==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=3;else if(248==a.k.b)$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),a.C=a.s,$(a,0),c=4;else if(253==a.k.b){var d,e,f,g,i,h,l,m,o,n,q;if(a.k.Jb){c=0;m=a.k.Jb;for(l=1;l<=m.x;++l)d=m.p[l][0],1==m.p[l][1]&&(c=d);d=a.s;l=a.C;$(a,0);e=a.I[a.s];g=a.L[a.s];oG(a,a.s);e=a.I[l]-e;g=a.L[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.s;++h)EG(a),a.b[a.s]=m.b[h],a.z[a.s]=m.z[h], +a.w[a.s]=m.w[h],a.I[a.s]=m.I[h],a.L[a.s]=m.L[h];for(h=1;h<=m.t;++h)JG(a),a.G[a.t]=m.G[h]+d,a.H[a.t]=m.H[h]+d,a.r[a.t]=m.r[h];UD(a);a.C=c+d;$(a,0);m=a.I[a.s];n=a.L[a.s];oG(a,a.s);f=a.I[c+d]-m;i=a.L[c+d]-n;h=Math.sqrt(f*f+i*i);i/=h;f/=h;for(h=d+1;h<=a.s;++h)a.I[h]-=m,a.L[h]-=n,o=a.I[h]*f+a.L[h]*i,q=a.L[h]*f-a.I[h]*i,a.I[h]=o,a.L[h]=q,o=-a.I[h]*e+a.L[h]*g,q=-a.L[h]*e-a.I[h]*g,a.I[h]=o,a.L[h]=q,a.I[h]+=a.I[l],a.L[h]+=a.L[l];JG(a);a.G[a.t]=l;a.H[a.t]=c+d;UD(a);b&&(oG(a,l),CF(a))}c=4}aH(a,c);a.C=a.E;b&& +(a.C=0)} +function $G(a,b,c,d){var e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ +c*g/h,d[1]=a.L[b]+c*i/h)} +function AG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])bH(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,bH(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){wr(a.k,"ERROR - cannot add aromatic spiro ring !");a.k.N=9; +return}for(d=1;d<=a.y[a.C];++d)if(b=a.r[ZG(a,a.C,a.F[a.C][d])],2<d||1!=b){wr(a.k,"ERROR - spiro ring not possible here !");a.k.N=9;return}b=v(AF,k,-1,2,1);$G(a,a.C,h,b);e=a.I[a.C]-b[0];g=a.L[a.C]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)EG(a),o=f*d+1.5707963267948966,a.I[a.s]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.D){b=a.G[a.D];c=a.H[a.D];d=0;2==a.y[b]?a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]:2==a.y[c]&&(a.F[c][1]!= +b?d=a.F[c][1]:d=a.F[c][2],m=b,b=c,c=m);0==d&&(a.F[b][1]!=c?d=a.F[b][1]:d=a.F[b][2]);e=a.I[c]-a.I[b];g=a.L[c]-a.L[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.L[d]-a.L[b])*e-(a.I[d]-a.I[b])*g&&(q=-q,m=0);n=a.I[b]+o*e-q*g;q=a.L[b]+q*e+o*g;for(d=1;d<=i;++d)EG(a),o=f*(d+0.5)+3.141592653589793*m,a.I[a.s]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.L[a.s]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i-1&&(a.I[a.s]= +a.I[c],a.L[a.s]=a.L[c])):(d==i-1&&(a.I[a.s]=a.I[b],a.L[a.s]=a.L[b]),d==i&&(a.I[a.s]=a.I[c],a.L[a.s]=a.L[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)EG(a),o=f*(d-b),a.I[a.s]=a.K+h*Math.sin(o),a.L[a.s]=a.N+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)JG(a),a.r[a.t]=1,h=a.s-b+f,a.y[h]=2,a.G[a.t]=h,a.H[a.t]=h+1;a.H[a.t]=a.s-b+1;if(209==a.k.b){if(a.r[a.t-4]=2,a.r[a.t-2]=2,a.r[a.t]=2,0<a.D)if(1==a.r[a.D]){if(b=0,1<a.y[a.G[a.D]]&&(b=a.F[a.G[a.D]][1],h=a.G[a.D],b==a.H[a.D]&&(b=a.F[a.G[a.D]][2])),0==b&&1<a.y[a.H[a.D]]&& +(b=a.F[a.H[a.D]][1],h=a.H[a.D],b==a.H[a.D]&&(b=a.F[a.H[a.D]][2])),0<b)for(f=1;f<=a.t;++f)if(a.G[f]==b&&a.H[f]==h||a.G[f]==h&&a.H[f]==b){1!=a.r[f]&&(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=3);break}}else a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-5]=2,a.r[a.t-3]=2,a.r[a.t-1]=2}else if(221==a.k.b||223==a.k.b)if(0<a.D){if(1==a.r[a.D]){b=!1;for(f=1;f<=a.y[a.G[a.D]];++f)if(h=a.F[a.G[a.D]][f],1<a.r[ZG(a,a.G[a.D],h)]){b=!0;break}for(f=1;f<=a.y[a.H[a.D]];++f)if(h=a.F[a.H[a.D]][f], +1<a.r[ZG(a,a.H[a.D],h)]){b=!0;break}b||(a.r[a.D]=2)}a.r[a.t-4]=2;a.b[a.s-2]=5}else 0<a.C?221==a.k.b?(a.r[a.t-4]=1,a.r[a.t-2]=1,a.r[a.t-1]=1,a.r[a.t-3]=2,a.r[a.t]=2,a.b[a.s-1]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5):(a.r[a.t-3]=1,a.r[a.t-2]=1,a.r[a.t]=1,a.r[a.t-4]=2,a.r[a.t-1]=2,a.b[a.s-2]=5);h=v(H,r,-1,a.s+1,1);for(f=1;f<=i;++f)b=a.s-i+f,c=a.t-i+f,a.F[b][1]=b-1,a.F[b][2]=b+1,b=a.G[c],e=a.H[c],a.J[c]=L(K(wE((a.I[b]+a.I[e])/2))),a.M[c]=L(K(wE((a.L[b]+a.L[e])/ +2)));a.F[a.s-i+1][1]=a.s;a.F[a.s][2]=a.s-i+1;for(f=a.s-i+1;f<=a.s;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.s-i;++b)e=a.I[f]-a.I[b],d=a.L[f]-a.L[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.C||c==a.C)&&(h[f]=c)}g=a.t-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.G[f],e=a.H[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.G[c]==h[b]&&a.H[c]==h[e]||a.H[c]==h[b]&&a.G[c]==h[e])continue a;JG(a);a.r[a.t]=a.r[f];a.G[a.t]=h[b];a.F[h[b]][++a.y[h[b]]]=h[e];a.H[a.t]=h[e];a.F[h[e]][++a.y[h[e]]]=h[b];a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ +2)));a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(JG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[b],a.F[h[b]][++a.y[h[b]]]=e,a.H[a.t]=e,a.F[e][++a.y[e]]=h[b],a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(JG(a),a.r[a.t]=a.r[f],a.G[a.t]=h[e],a.F[h[e]][++a.y[h[e]]]=b,a.H[a.t]=b,a.F[b][++a.y[b]]=h[e],a.J[a.t]=L(K(wE((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(wE((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2))));d=a.s-i;for(f=a.s;f>d;--f)if(0< +h[f]&&(oG(a,f),3==a.b[h[f]])){m=0;for(b=1;b<=a.y[h[f]];++b){e=a.F[h[f]][b];for(c=1;c<=a.t;++c)(a.G[c]==h[f]&&a.H[c]==e||a.G[c]==e&&a.H[c]==h[f])&&(m+=a.r[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.r[c]=1}0<a.C&&aH(a,i);-1<l&&(a.C=l)} +function bH(a,b,c,d){var e,f,g,i,h,l;0==a.y[a.C]?(e=0,f=1):(e=a.F[a.C][1],f=a.I[a.C]-a.I[e],e=a.L[a.C]-a.L[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.I[a.C]+d*f;l=a.L[a.C]+d*e;for(g=1;g<=b;++g)EG(a),i=c*g-1.5707963267948966,a.I[a.s]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.L[a.s]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function aH(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=GG(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} +function ZG(a,b,c){var d;for(d=1;d<=a.t;++d)if(a.G[d]==b&&a.H[d]==c||a.G[d]==c&&a.H[d]==b)return d;return 0}function cH(a,b,c){var d,e,f,g;e=hh;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Pt(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Pt(c[d])&&!Dt(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Jt(c[d],e)&&(b[d]=g,c[d]=hh,++f);if(f==a.s)break}return g==a.s} +function CF(a){var b,c,d;b=v(AF,k,-1,4,1);d=c=0;a.k&&a.k.B&&0<a.k.B.b&&(c=a.k.B.b-a.k.X,d=a.k.B.a-3*a.k.X);if(0>=c||0>=d)a.v=!0;else{BF(a,b);c=~~(c/2)-L(K(Math.round(b[0])));d=~~(d/2)-L(K(Math.round(b[1])));if(!a.k.ob)for(b=1;b<=a.s;++b)a.I[b]+=c,a.L[b]+=d;DF(a)}} +function BF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.s;++c)a.I[c]<f&&(f=a.I[c]),a.I[c]>d&&(d=a.I[c]),a.L[c]<g&&(g=a.L[c]),a.L[c]>e&&(e=a.L[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 zG(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=dH(a,b),-1==d&&0==c&&(0==a.z[b]?a.z[b]=1:1==a.z[b]?a.z[b]=-1:-1==a.z[b]&&(a.z[b]=0)),a.b[b]){case 2:2<d&&wr(a.k,"Charge change not possible on this boron !");0==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0);break;case 3:3<d?wr(a.k,"Charge change not possible on this carbon !"):4>d&&(0==a.z[b]?a.z[b]=-1:-1==a.z[b]?a.z[b]=1:1==a.z[b]&&(a.z[b]=0));break;case 4:case 7:3<d?wr(a.k,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.z[b]?a.z[b]=1:3==d&&1==a.z[b]?a.z[b]=0:3>d&&0==a.z[b]?a.z[b]=1:3>d&&1==a.z[b]?a.z[b]=-1:3>d&&-1==a.z[b]&&(a.z[b]=0);break;case 5:case 8:case 13:2<d?wr(a.k,"Charge change not possible on multibonded O or S !"):2==d&&0==a.z[b]?a.z[b]=1:2==d&&1==a.z[b]?a.z[b]=0:2>d&&0==a.z[b]?a.z[b]=-1:2>d&&-1==a.z[b]?a.z[b]=1:2>d&&1==a.z[b]&&(a.z[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.z[b]?a.z[b]=-1:0==d&&-1==a.z[b]?a.z[b]=0:wr(a.k,"Charge change not possible on the halogen !");break;case 18:wr(a.k, +"Use X button to change charge on the X atom !")}} +function fG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(H,r,-1,a.s+1,1);;){for(e=1;e<=a.s;++e)if(0==a.a[e]){a.a[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=v(H,r,-1,f+1,1);for(c=1;c<=a.s;++c)++g[a.a[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.s;1<=c;--c)a.a[c]!=d&&oG(a,c);CF(a);wr(a.k,"Smaller part(s) removed !");return 1} +function GG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.s;++e)b!=e&&(c=a.I[b]-a.I[e],d=a.L[b]-a.L[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function KG(a){var b,c,d;for(d=1;d<=a.t;++d){b=a.G[d];c=a.H[d];if(1==a.z[b]&&-1==a.z[c]||-1==a.z[b]&&1==a.z[c])if(1==a.r[d]||2==a.r[d]){if(3!=a.b[b]&&3!=a.b[c]&&a.k.vb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.z[b]=0;a.z[c]=0;++a.r[d];qG(a)}1==a.z[b]&&1==a.z[c]&&(2==a.r[d]?a.r[d]=1:3==a.r[d]&&(a.r[d]=2),qG(a));4==a.r[d]&&(a.r[d]=1)}} +function YG(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 UD(a){var b;eH(a);b=a.r.length;a.J=v(H,r,-1,b,1);a.M=v(H,r,-1,b,1);DF(a);qG(a)} +function EG(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(H,r,-1,c,1),GE(a.b,b,a.b.length),a.b=b,b=v(H,r,-1,c,1),GE(a.z,b,a.z.length),a.z=b,b=v(H,r,-1,c,1),GE(a.w,b,a.w.length),a.w=b,b=v(H,r,-1,c,1),GE(a.d,b,a.d.length),a.d=b,b=v(nt,k,1,c,0),GE(a.c,b,a.c.length),a.c=b,b=v(nt,k,1,c,0),GE(a.n,b,a.n.length),a.n=b,b=v(AF,k,-1,c,1),GE(a.I,b,a.I.length),a.I=b,b=v(AF,k,-1,c,1),GE(a.L,b,a.L.length),a.L=b,b=ct([c,7]),GE(a.F,b,a.F.length),a.F=b,c=v(H,r,-1,c,1),GE(a.y,c,a.y.length),a.y=c);a.b[a.s]= +3;a.z[a.s]=0;a.d[a.s]=0;a.c[a.s]=null;a.w[a.s]=0}function ZF(a,b,c,d,e,f){var g;g=L(K(wE(a.I[b]-c/2)));f||(g-=d-c);a=L(K(wE(a.L[b]-~~(e/2))));return new Fz(g-1-2,a-2,d+1+4,e+4)} +function JG(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(H,r,-1,b,1),GE(a.G,c,a.G.length),a.G=c,c=v(H,r,-1,b,1),GE(a.H,c,a.H.length),a.H=c,c=v(H,r,-1,b,1),GE(a.r,c,a.r.length),a.r=c,c=v(H,r,-1,b,1),GE(a.A,c,a.A.length),a.A=c,c=v(H,r,-1,b,1),GE(a.J,c,a.J.length),a.J=c,c=v(H,r,-1,b,1),GE(a.M,c,a.M.length),a.M=c,b=v(nt,k,1,b,0),GE(a.e,b,a.e.length),a.e=b);a.r[a.t]=1;a.A[a.t]=0;a.e[a.t]=null} +function uG(a,b){var c,d,e,f,g,i,h;if(0==a.s)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(jF(),aa);i+="JME 2013-04-10 "+new UE+"\n \n";i+=tG(a.s,3)+tG(a.t,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.s;++e)a.L[e]>g&&(g=a.L[e]),a.I[e]<c&&(c=a.I[e]);for(e=1;e<=a.s;++e){i+=MG(0.055999999999999994*(a.I[e]-c),10,4)+MG(0.055999999999999994*(g-a.L[e]),10,4)+MG(0,10,4);h=YF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +i+=ba+h;d=0;0<a.z[e]&&4>a.z[e]?d=4-a.z[e]:0>a.z[e]&&-4<a.z[e]&&(d=4-a.z[e]);h=" 0"+tG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.x;++d)if(a.p[d][0]==e){f=a.p[d][1];break}-1<f?h+=tG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.t;++e)g=a.r[e],1==a.r[e]?g=1:fH(a,e)&&(g=2),c=tG(a.G[e],3)+tG(a.H[e],3),d=0,1==a.r[e]&&1==a.A[e]?d=1:1==a.r[e]&&2==a.A[e]&&(d=6),1==a.r[e]&&3==a.A[e]&&(d=1,c=tG(a.H[e],3)+tG(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=tG(a.H[e],3)+tG(a.G[e],3)),i+=c+tG(g,3)+tG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+tG(e,4)+tG(a.z[e],4)+aa);return i+"M END\n"} +function NG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,O,X,ca,M,hc,Cc,Uf,vb,Kd,Ld,Md,kb,Dc;o=v(H,r,-1,a.s+10,1);n=v(H,r,-1,a.s+10,1);l=v(H,r,-1,a.s+1,1);m=v(H,r,-1,7,1);vb=v(H,r,-1,a.s+1,1);w=v(gH,k,-1,a.s+1,2);G=v(gH,k,-1,a.t+1,2);hc=0;if(0==a.s)return j;fG(a,!0);Uf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Uf=!1;break}if(a.k.r&&Uf){hH(a);KG(a);iH(a,G);jH(a,w,G);var Bb,od,Ye,Yb,se,pd,qd,eb,cI,Od,t,wa,Em,Fm,xs,ef,Ma,Gm,Hm,Gc,Im;Bb=v(H,r,-1,a.s+1,1);od=v(H,r,-1,a.s+1,1);eb=v(kH,k,-1,a.s+1,3);var ys=a.s,Jm, +lh,zs,fg,vj,ze,ff;vj=v(kH,k,-1,ys+2,3);ze=v(H,r,-1,100,1);ff=5;fg=0;ze[0]=3;vj[1]=jh;vj[2]=kh;zs=2;if(!(3>ys))for(;ff<ze[fg]*ze[fg];){lh=0;for(Jm=!0;Jm&&lh<=fg&&ff>=ze[lh]*ze[lh];)0==ff%ze[lh]?Jm=!1:++lh;if(Jm){vj[++zs]=Mt(ff);if(zs>=ys)break;fg<ze.length-1&&(++fg,ze[fg]=ff)}ff+=2}for(t=1;t<=a.s;++t){for(wa=Hm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(Hm*=a.f[wa]);Gm=a.b[t];18==Gm&&(Im=a.n[t],pd=Im.charCodeAt(0)-65+1,qd=0,1<Im.length&&(qd=Im.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),Gm=28*pd+qd); +ef=0;-2>a.z[t]?ef=1:-2==a.z[t]?ef=2:-1==a.z[t]?ef=3:1==a.z[t]?ef=4:2==a.z[t]?ef=5:2<a.z[t]&&(ef=6);Gc=1;eb[t]=Mt(Hm);Gc*=126;eb[t]=Ht(eb[t],Mt(a.w[t]*Gc));Gc*=7;eb[t]=Ht(eb[t],Mt(ef*Gc));Gc*=7;eb[t]=Ht(eb[t],Mt(Gm*Gc));Gc*=783;eb[t]=Ht(eb[t],Mt(a.y[t]*Gc))}for(se=0;!cH(a,Bb,eb);){xs=!1;for(t=1;t<=a.s;++t)Bb[t]!=od[t]&&(od[t]=Bb[t],xs=!0);if(xs){for(t=1;t<=a.s;++t){eb[t]=ih;for(wa=1;wa<=a.y[t];++wa)eb[t]=Qt(eb[t],vj[Bb[a.F[t][wa]]])}se=0}else if(0<se){for(t=1;t<=a.s;++t)eb[t]=ih;t=1;a:for(;t<=a.s- +1;++t)for(wa=t+1;wa<=a.s;++wa)if(Bb[t]==Bb[wa]){eb[t]=jh;break a}}else{for(t=1;t<=a.s;++t){eb[t]=ih;for(wa=1;wa<=a.y[t];++wa)Ye=a.F[t][wa],eb[t]=Qt(eb[t],Mt(a.b[Ye]*a.f[ZG(a,t,Ye)]))}se=1}cH(a,Bb,eb);for(t=1;t<=a.s;++t)eb[t]=Mt(od[t]*a.s+Bb[t])}for(t=1;t<=a.s;++t)od[t]=Bb[t];for(Ma=1;Ma<=a.s;++Ma)for(t=1;t<=a.s;++t)if(od[t]==Ma){a.b[0]=a.b[t];a.z[0]=a.z[t];a.I[0]=a.I[t];a.L[0]=a.L[t];a.y[0]=a.y[t];a.b[t]=a.b[Ma];a.z[t]=a.z[Ma];a.I[t]=a.I[Ma];a.L[t]=a.L[Ma];a.y[t]=a.y[Ma];a.b[Ma]=a.b[0];a.z[Ma]=a.z[0]; +a.I[Ma]=a.I[0];a.L[Ma]=a.L[0];a.y[Ma]=a.y[0];od[t]=od[Ma];od[Ma]=Ma;a.n[0]=a.n[t];a.n[t]=a.n[Ma];a.n[Ma]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Ma];a.c[Ma]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Ma];a.w[Ma]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Bb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Bb[a.G[t]],a.H[t]=Bb[a.H[t]],a.G[t]>a.H[t]&&(Od=a.G[t],a.G[t]=a.H[t],a.H[t]=Od,1==a.A[t]?a.A[t]=3:2==a.A[t]?a.A[t]=4:3==a.A[t]?a.A[t]=1:4==a.A[t]&&(a.A[t]=2));for(t=1;t<a.t;++t){Fm=Em= +a.s;Yb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<Em?(Em=a.G[wa],Fm=a.H[wa],Yb=wa):a.G[wa]==Em&&a.H[wa]<Fm&&(Fm=a.H[wa],Yb=wa);Od=a.G[t];a.G[t]=a.G[Yb];a.G[Yb]=Od;Od=a.H[t];a.H[t]=a.H[Yb];a.H[Yb]=Od;Od=a.r[t];a.r[t]=a.r[Yb];a.r[Yb]=Od;Od=a.A[t];a.A[t]=a.A[Yb];a.A[Yb]=Od;cI=a.e[t];a.e[t]=a.e[Yb];a.e[Yb]=cI}UD(a);qG(a);iH(a,G);jH(a,w,G)}else{iH(a,G);a.f=v(H,r,-1,a.t+1,1);for(q=1;q<=a.t;++q)a.f[q]=a.r[q]}c=1;a.a=v(H,r,-1,a.s+1,1);Dc=1;a.a[1]=1;for(ca=0;;){M=0;for(q=1;q<=a.y[c];++q)if(g=a.F[c][q],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=vb[c]){Cc=!0;for(J=1;J<=hc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Cc=!1;break}Cc&&(++hc,o[hc]=c,n[hc]=g)}}else m[++M]=g;if(0==M){if(Dc==a.s)break;c=l[ca--]}else if(1==M)vb[m[1]]=c,c=m[1],a.a[c]=++Dc;else{l[++ca]=c;e=0;for(q=1;q<=M;++q)if(h=ZG(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=ZG(a,m[q],c),2==a.f[h]||3==a.f[h]){e=m[q];break}0==e&&(e=m[1]);vb[e]=c;c=e;a.a[e]=++Dc}}vb=v(H,r,-1,a.s+1,1);b=v(H,r,-1,a.s+1,1);O=v(gH,k,-1,a.s+1,2);Kd=v(gH,k,-1,a.s+1,2);f=Dc=ca=0; +for(q=1;q<=a.s;++q)if(1==a.a[q]){c=q;break}a:for(;;){0<f&&(vb[c]=f);b[++Dc]=c;for(a.a[c]=0;;){M=e=0;X=a.s+1;q=1;b:for(;q<=a.y[c];++q){g=a.F[c][q];for(A=1;A<=hc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.a[g]&&(++M,a.a[g]<X&&(e=g,X=a.a[g]))}if(0==e){if(0==ca)break a;Kd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Ld=v(H,r,-1,a.t+1,1);Md=v(H,r,-1,a.s+1,1);if(a.k.Ib){var eI=vb,gM=hc,As,fI,mh,Ae,Bs,Cs,La,wj,Ds;mh=v(H,r,-1,a.s+1,1);for(La=1;La<=a.s;++La)mh[b[La]]=La;Bs=v(gH, +k,-1,a.t+1,2);for(La=1;La<=a.s;++La)As=b[La],fI=eI[As],Ae=ZG(a,As,fI),0!=Ae&&(lH(a,Ae,mh,Ld,G),Bs[Ae]=!0);for(La=1;La<=a.t;++La)Bs[La]||lH(a,La,mh,Ld,G);La=1;a:for(;La<=a.s;++La)if(!(2>a.y[La]||4<a.y[La])){Cs=Ds=0;for(wj=1;wj<=a.y[La];++wj){Ae=ZG(a,La,a.F[La][wj]);if(5==a.f[Ae])continue a;1==a.r[Ae]&&0!=mH(a,Ae,La)&&++Ds;2==a.r[Ae]&&(Cs=a.F[La][wj])}if(0!=Ds)if(0<Cs){var ha=a,hI=La,gf=mh,Sc=Md,jc=void 0,xj=void 0,Hc=void 0,Be=void 0,Ic=void 0,Km=void 0,Lm=void 0,Mm=void 0,Pd=void 0,Tc=void 0,Uc=void 0, +Es=void 0,yj=void 0,Qd=void 0,zj=void 0,Ce=void 0,Aj=void 0,Fs=void 0,Bj=void 0,De=void 0,iI=void 0,hf=void 0,jI=void 0,Gs=void 0,Cj=void 0,jf=void 0,Uc=1,xj=hI,jc=v(H,r,-1,ha.s+1,1);for(jc[1]=hI;;){Es=!1;for(Tc=1;Tc<=ha.y[xj];++Tc)if(Hc=ha.F[xj][Tc],!(Hc==jc[1]||Hc==jc[Uc-1]))if(Be=ZG(ha,xj,Hc),2==ha.r[Be]&&5!=ha.f[Be]){xj=jc[++Uc]=Hc;Es=!0;break}if(!Es)break}if(!(0==Uc%2||2>ha.y[jc[Uc]]||3<ha.y[jc[Uc]])){jf=jc[1];Ic=jc[~~((Uc+1)/2)];Pd=jc[Uc];hf=De=Ce=Qd=0;Gs=Fs=!1;for(Tc=1;Tc<=ha.y[jf];++Tc)Hc= +ha.F[jf][Tc],Be=ZG(ha,jf,Hc),1!=ha.r[Be]||5==ha.f[Be]||(0==Qd?Qd=Hc:Ce=Hc);0<gf[Ce]&&gf[Qd]>gf[Ce]&&(Km=Qd,Qd=Ce,Ce=Km);yj=Qd;0==Qd&&(yj=Ce,Fs=!0);for(Tc=1;Tc<=ha.y[Pd];++Tc)Hc=ha.F[Pd][Tc],Be=ZG(ha,Pd,Hc),1!=ha.r[Be]||5==ha.f[Be]||(0==De?De=Hc:hf=Hc);0<gf[hf]&&gf[De]>gf[hf]&&(Km=De,De=hf,hf=Km);Bj=De;0==De&&(Bj=hf,Gs=!0);zj=mH(ha,ZG(ha,jf,Qd),jf);Aj=mH(ha,ZG(ha,jf,Ce),jf);iI=mH(ha,ZG(ha,Pd,De),Pd);jI=mH(ha,ZG(ha,Pd,hf),Pd);1<(0>zj+Aj?-(zj+Aj):zj+Aj)||0!=iI||0!=jI?wr(ha.k,"Bad stereoinfo on allene !"): +(Lm=ha.I[jc[Uc-1]]-ha.I[Pd],Mm=ha.L[jc[Uc-1]]-ha.L[Pd],Cj=Math.sqrt(Lm*Lm+Mm*Mm),0.001>Cj&&(Cj=0.001),0<(ha.L[Bj]-ha.L[jc[Uc-1]])*(Lm/Cj)-(ha.I[Bj]-ha.I[jc[Uc-1]])*(Mm/Cj)?Sc[Ic]=1:Sc[Ic]=-1,Fs&&(Sc[Ic]*=-1),Gs&&(Sc[Ic]*=-1),yj==Qd&&0>zj&&(Sc[Ic]*=-1),yj==Ce&&0>Aj&&(Sc[Ic]*=-1),gf[yj]>gf[Bj]&&(Sc[Ic]*=-1))}}else b:{var kc=a,lc=La,hM=eI,iM=mh,jM=o,kM=n,lM=gM,Nm=Md,Om=void 0,Vc=void 0,Hs=void 0,nh=void 0,ya=void 0,oh=void 0,sd=void 0,Dj=void 0,Rd=void 0,Nb=void 0,ea=void 0,Db=void 0,Ee=void 0,Pm=void 0, +Wc=void 0,ma=void 0,Qm=void 0,Db=v(H,r,-1,4,1),Pm=v(H,r,-1,4,1),ph=kc,Sd=lc,kI=iM,Is=hM,lI=jM,mI=kM,mM=lM,Eb=Db,Ej=void 0,Xc=void 0,Rm=void 0,Sm=void 0,Js=void 0,Fj=void 0,Fj=-1;0<Is[Sd]&&(Eb[++Fj]=Is[Sd]);for(Xc=1;Xc<=mM;++Xc)lI[Xc]==Sd&&(Eb[++Fj]=mI[Xc]),mI[Xc]==Sd&&(Eb[++Fj]=lI[Xc]);for(Xc=Fj+1;Xc<ph.y[Sd];++Xc){Js=ph.s+1;Rm=1;c:for(;Rm<=ph.y[Sd];++Rm){Ej=ph.F[Sd][Rm];for(Sm=0;Sm<Xc;++Sm)if(Ej==Eb[Sm])continue c;kI[Ej]<Js&&(Js=kI[Ej],Eb[Xc]=Ej)}}0==Is[Sd]&&0<ph.w[Sd]?(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]= +Eb[0],Eb[0]=-1):0<ph.w[Sd]&&(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=-1);for(ya=Dj=oh=nh=Qm=sd=Nb=0;4>ya;++ya)0>=Db[ya]||(Om=ZG(kc,lc,Db[ya]),Pm[ya]=mH(kc,Om,lc),0<Pm[ya]?(++Nb,Qm=Db[ya],oh=Db[ya]):0>Pm[ya]?(++sd,nh=Db[ya],oh=Db[ya]):Dj=Db[ya]);Rd=Nb+sd;ma=v(H,r,-1,4,1);Wc=0;if(3==kc.y[lc]){if(1==Nb&&1==sd||3==Rd&&0<Nb&&0<sd){wr(kc.k,"Error in C3H stereospecification !");break b}Ee=Db[0];1==Rd?Ee=oh:2==Rd&&(Ee=Dj);ea=XG(kc,lc,Ee,Db);ma[0]=oh;ma[1]=-1;ma[2]=ea[2];ma[3]=ea[1];0<Nb?Wc=1:Wc=-1}else if(4==kc.y[lc])if(1== +Rd)ea=XG(kc,lc,oh,Db),ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],0<Nb?Wc=1:Wc=-1;else{Ee=Db[0];1<Dj&&(Ee=Dj);1==Nb?Ee=Qm:1==sd&&(Ee=nh);ea=XG(kc,lc,Ee,Db);Vc=v(H,r,-1,4,1);for(ya=0;4>ya;++ya)Om=ZG(kc,lc,ea[ya]),Vc[ya]=mH(kc,Om,lc);if(4==Rd){if(0==Nb||0==sd){wr(kc.k,"Error in C4 stereospecification !");break b}if(1==Nb||1==sd)ma[0]=ea[0],ma[1]=ea[3],ma[2]=ea[2],ma[3]=ea[1],Wc=Vc[0];else{for(ya=0;4>ya;++ya)-1==Vc[ya]&&(Vc[ya]=0);Rd=2}}else if(3==Rd)if(3==Nb||3==sd)ma[0]=ea[0],ma[1]=ea[3],ma[2]= +ea[2],ma[3]=ea[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Hs=1:sd=Hs=-1;for(ya=0;4>ya;++ya)Vc[ya]==Hs&&(Vc[ya]=0);Rd=2}if(2==Rd)if(1==Nb&&1==sd)ea[1]==nh?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==nh&&(ea[2]=ea[3]),ma[0]=Qm,ma[1]=nh,ma[2]=ea[2],ma[3]=ea[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){wr(kc.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[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?Wc=1:Wc=-1}}var V=ma,Gj=Db,mb=void 0;Gj[0]==V[1]?(mb= +V[0],V[0]=V[1],V[1]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Gj[0]==V[2]?(mb=V[2],V[2]=V[0],V[0]=mb,mb=V[1],V[1]=V[3],V[3]=mb):Gj[0]==V[3]&&(mb=V[3],V[3]=V[0],V[0]=mb,mb=V[1],V[1]=V[2],V[2]=mb);Gj[1]==V[2]?(mb=V[1],V[1]=V[2],V[2]=mb,mb=V[2],V[2]=V[3],V[3]=mb):Gj[1]==V[3]&&(mb=V[1],V[1]=V[3],V[3]=mb,mb=V[2],V[2]=V[3],V[3]=mb);ma[2]==Db[2]?Nm[lc]=1:ma[2]==Db[3]?Nm[lc]=-1:wr(kc.k,"Error in stereoprocessing ! - t30");Nm[lc]*=Wc}}}kb=new FE;i=v(H,r,-1,a.s+1,1);for(q=1;q<=a.s;++q)i[b[q]]=q;for(q=1;q<=a.s;++q){c=b[q]; +O[c]&&jn(kb.a,ua);0<vb[q]&&nH(a,c,vb[c],kb,Ld);var qh=w[c],Fb=void 0,Hj=void 0,rh=void 0,S=void 0,S=Oc,Fb=!1;0!=a.z[c]&&(Fb=!0);0!=Md[c]&&(Fb=!0);rh=-1;for(Hj=1;Hj<=a.x;++Hj)if(a.p[Hj][0]==c){rh=a.p[Hj][1];break}-1<rh&&(Fb=!0);a.k.Hb&&0<a.d[c]&&(Fb=!0,rh=1);switch(a.b[c]){case 2:S=yb;break;case 3:qh?S="c":S=Cb;break;case 4:qh?(S=Bf,0<a.w[c]&&(Fb=!0)):S=dc;break;case 5:qh?S="o":S=oc;break;case 7:qh?(S="p",0<a.w[c]&&(Fb=!0)):S=qc;break;case 8:qh?S=mg:S=Bc;break;case 13:qh?S=pg:S=Fc;Fb=!0;break;case 6:S= +Jc;Fb=!0;break;case 9:S=Qb;break;case 10:S=Jb;break;case 11:S=Ab;break;case 12:S=Wb;break;case 1:S=Ub;Fb=!0;break;case 19:S=rc;Fb=!0;break;case 20:S=sc;Fb=!0;break;case 21:S=tc;Fb=!0;break;case 22:S=uc;Fb=!0;break;case 18:Fb=!0,S=a.n[c],(D(S,xa)||D(S,Zc)||D(S,tb))&&(Fb=!1)}Fb&&(S=Pc+S,1==Md[c]?S+=sb:-1==Md[c]&&(S+="@@"),1==a.w[c]?S+=Ub:1<a.w[c]&&(S+=Ub+a.w[c]),0!=a.z[c]&&(0<a.z[c]?S+=za:S+=Ca,1<Rj(a.z[c])&&(S+=Rj(a.z[c]))),-1<rh&&(S+=jb+rh),S+=Rc);jn(kb.a,S);for(A=1;A<=hc;++A)if(o[A]==c||n[A]==c)d= +n[A],d==c&&(d=o[A]),i[c]<i[d]&&nH(a,o[A],n[A],kb,Ld),9<A&&jn(kb.a,"%"),kn(kb,j+(new R(A)).a);Kd[c]&&jn(kb.a,va)}return Yn(kb.a)} +function oG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.t;++e)c=a.G[e],d=a.H[e],c!=b&&d!=b&&(++f,a.G[f]=c,c>b&&--a.G[f],a.H[f]=d,d>b&&--a.H[f],a.r[f]=a.r[e],a.A[f]=a.A[e],a.J[f]=a.J[e],a.M[f]=a.M[e],a.e[f]=a.e[e]);a.t=f;for(e=b;e<a.s;++e){a.b[e]=a.b[e+1];a.z[e]=a.z[e+1];a.I[e]=a.I[e+1];a.L[e]=a.L[e+1];a.w[e]=a.w[e+1];a.d[e]=a.d[e+1];a.c[e]=a.c[e+1];a.y[e]=a.y[e+1];a.n[e]=a.n[e+1];for(f=1;f<=a.y[e];++f)a.F[e][f]=a.F[e+1][f]}--a.s;if(0==a.s)LD(a.k);else{for(e=1;e<=a.s;++e){d=0;for(f=1;f<=a.y[e];++f)c=a.F[e][f], +c==b?++a.w[e]:(c>b&&--c,a.F[e][++d]=c);a.y[e]=d}e=1;a:for(;e<=a.x;++e)if(a.p[e][0]==b){for(f=e;f<a.x;++f)a.p[f][0]=a.p[f+1][0],a.p[f][1]=a.p[f+1][1];--a.x;break a}for(e=1;e<=a.x;++e)a.p[e][0]>b&&--a.p[e][0]}} +function pG(a,b){var c,d,e,f;c=a.G[b];d=a.H[b];for(e=b;e<a.t;++e)a.G[e]=a.G[e+1],a.H[e]=a.H[e+1],a.r[e]=a.r[e+1],a.A[e]=a.A[e+1],a.J[e]=a.J[e+1],a.M[e]=a.M[e+1],a.e[e]=a.e[e+1];--a.t;f=0;for(e=1;e<=a.y[c];++e)a.F[c][e]!=d&&(a.F[c][++f]=a.F[c][e]);a.y[c]=f;f=0;for(e=1;e<=a.y[d];++e)a.F[d][e]!=c&&(a.F[d][++f]=a.F[d][e]);a.y[d]=f;c<d&&(f=c,c=d,d=f);0==a.y[c]&&oG(a,c);0==a.y[d]&&oG(a,d)} +function hH(a){var b,c,d;if(!a.k.M){c=a.s;a:for(;1<=c;--c)if(d=a.F[c][1],1==a.b[c]&&1==a.y[c]&&0==a.z[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.x;++b)if(a.p[b][0]==c)continue a;b=ZG(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&oG(a,c)}}}function eH(a){var b;b=a.b.length;a.F=ct([b,7]);a.y=v(H,r,-1,b,1);for(b=1;b<=a.s;++b)a.y[b]=0;for(b=1;b<=a.t;++b)6>a.y[a.G[b]]&&(a.F[a.G[b]][++a.y[a.G[b]]]=a.H[b]),6>a.y[a.H[b]]&&(a.F[a.H[b]][++a.y[a.H[b]]]=a.G[b])} +function jH(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(H,r,-1,a.t+1,1);o=v(gH,k,-1,a.s+1,2);for(h=1;h<=a.s;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.y[h];++d)if(c[ZG(a,h,a.F[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.y[h]+a.w[h]))switch(a.b[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.t;++i)1==a.r[i]?a.f[i]=1:fH(a,i)?a.f[i]=2:3==a.r[i]&&(a.f[i]=3);i=1;a:for(;i<=a.t;++i)if(c[i]&&(f=a.G[i],g=a.H[i],o[f]&&o[g])){d=v(gH,k,-1,a.s+1,2);for(h=1;h<=a.y[f];++h)e=a.F[f][h], +e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.s;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.y[h];++l){e=a.F[h][l];if(e==g){b[f]=!0;b[g]=!0;a.f[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function DF(a){var b,c,d;for(d=1;d<=a.t;++d)b=a.G[d],c=a.H[d],a.J[d]=L(K(wE((a.I[b]+a.I[c])/2))),a.M[d]=L(K(wE((a.L[b]+a.L[c])/2)))}function iH(a,b){var c;for(c=1;c<=a.t;++c)$F(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function YF(a,b){var c;c=(jF(),xD)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} +function fH(a,b){return 2==a.r[b]?!0:!1}function $F(a,b,c){var d,e,f,g;g=1;a.a=v(H,r,-1,a.s+1,1);for(d=1;d<=a.s;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.y[b];++d)a.F[b][d]!=c&&(a.a[a.F[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.s;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.y[d];++e)0==a.a[a.F[d][e]]&&(a.a[a.F[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]} +function CG(a){var b,c;a.k.Q=!0;if(a.k.Hb)a.j=-1,0==a.d[a.C]?a.d[a.C]=4:a.d[a.C]=0;else{for(b=1;b<=a.x;++b)if(a.C==a.p[b][0]){if(-1==a.k.x){for(;b<a.x;++b)a.p[b][0]=a.p[b+1][0],a.p[b][1]=a.p[b+1][1];--a.x}else c=a.k.x,a.k.p&&(a.k.fb||++a.q,c=a.q),a.p[b][1]=c;return}b=a.p.length;++a.x>b-1&&(b=ct([b+5,2]),GE(a.p,b,a.p.length),a.p=b);a.p[a.x][0]=a.C;c=a.k.x;a.k.p&&(a.k.fb||++a.q,c=a.q);a.p[a.x][1]=c}}function vD(a){var b;a.x=0;a.q=0;NG(a);for(b=1;b<=a.s;++b)a.C=b,CG(a);a.C=0} +function nG(a){var b,c;b=v(AF,k,-1,4,1);BF(a,b);c=a.k.B.b;a.k.y||(c-=a.k.X);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function wF(a,b){var c,d,e,f,g,i,h,l;c=v(AF,k,-1,4,1);BF(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.s;++g)h=a.I[g]*f+a.L[g]*i,l=-a.I[g]*i+a.L[g]*f,a.I[g]=h,a.L[g]=l;BF(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} +function LG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.t;++d)b=a.I[a.G[d]]-a.I[a.H[d]],c=a.L[a.G[d]]-a.L[a.H[d]],f+=Math.sqrt(b*b+c*c);0<a.t?(f/=a.t,e=25*a.k.A/f):1<a.s&&(e=75*a.k.A/Math.sqrt((a.I[1]-a.I[2])*(a.I[1]-a.I[2])+(a.L[1]-a.L[2])*(a.L[1]-a.L[2])));for(d=1;d<=a.s;++d)a.I[d]*=e,a.L[d]*=e} +function sG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Pc)&&yE(c,Rc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.n[b]=c,a.w[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(jb);e=c.indexOf(Ub);g=Qj(c.indexOf(za),c.indexOf(Ca));if(-1<d){i=Ev(c,d+1);try{a.k.x=HC(i,10)}catch(h){if(h=Ki(h),y(h,74))a.k.x=0;else throw h;}a.C=b;CG(a);c=c.substr(0,d-0);a.C=0}if(f)a.n[b]=c,a.b[b]=18,a.w[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.b[b]=D(d,Cb)?3:D(d,yb)?2:D(d,dc)?4:D(d,oc)?5:D(d,qc)?7:D(d,Bc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Ab)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Fc)?13:D(d,Jc)?6:D(d,rc)?19:D(d,sc)?20:D(d,tc)?21:D(d,uc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ba;d=0;0<e&&(d=1,e=xE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=xE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=xE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=xE(c,g++);for(;45==e;)--d,e=xE(c,g++)}a.z[b]=d}}} +function AD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new aD(b);try{for(;b.j=UC(b,b.a),b.j<b.i;)d=sE(HC(XC(b),10)).a,c=e=sE(HC(XC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ki(f),y(f,74))gn(f);else throw f;}}function nH(a,b,c,d,e){b=ZG(a,b,c);5!=a.f[b]&&fH(a,b)?jn(d.a,pb):3==a.r[b]?jn(d.a,la):9==a.r[b]?(e=rb,a=a.e[b],null!=a&&(e=a),jn(d.a,e)):1==e[b]?jn(d.a,Xa):-1==e[b]&&jn(d.a,Qc)} +function DG(a,b){var c,d;if(1==a.r[b])if(c=a.G[b],d=a.H[b],2>a.y[c]&&2>a.y[d])a.A[b]=0,wr(a.k,"Stereomarking meaningless on this bond !");else switch(a.A[b]){case 0:a.y[d]<=a.y[c]?a.A[b]=1:a.A[b]=3;break;case 1:a.A[b]=2;break;case 2:2<a.y[d]?a.A[b]=3:a.A[b]=1;break;case 3:a.A[b]=4;break;case 4:2<a.y[c]?a.A[b]=1:a.A[b]=3}else 2==a.r[b]?10==a.A[b]?a.A[b]=0:a.A[b]=10:wr(a.k,"Stereomarking allowed only on single and double bonds!")} +function lH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.r[b]||5==a.f[b])&&(10==a.A[b]||a.k.o&&!e[b]))if(e=a.G[b],f=a.H[b],!(2>a.y[e]||2>a.y[f]||3<a.y[e]||3<a.y[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.y[e];++l)g=a.F[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=ZG(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=ZG(a,e,o),0!=d[h]?b=o:1==a.r[h]&&5!=a.f[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.y[f];++l)g=a.F[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, +o=i,i=g);h=ZG(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=ZG(a,f,i),1==a.r[h]&&5!=a.f[h]&&(m=i));if(!(0==b||0==m))if(h=a.I[f]-a.I[e],g=a.L[f]-a.L[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.L[b]-a.L[e])*h-(a.I[b]-a.I[e])*g,q=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))wr(a.k,"Not unique E/Z geometry !");else{i=ZG(a,b,e);f=ZG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.y[b];++l)if(g=a.F[b][l],g!=e&&(h=ZG(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 dH(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=ZG(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(fH(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function mH(a,b,c){var d;d=a.A[b];return 1>d||4<d?0:1==d&&a.G[b]==c?1:2==d&&a.G[b]==c?-1:3==d&&a.H[b]==c?1:4==d&&a.H[b]==c?-1:0} +function qG(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=dH(c,d);if(-1==e)c.w[d]=0;else{switch(c.b[d]){case 1:2==e?c.z[d]=1:c.z[d]=0;c.w[d]=0;break;case 2:3==e||5==e?(c.w[d]=0,c.z[d]=0):3>e?c.w[d]=3-e-c.z[d]:4==e?(c.z[d]=-1,c.w[d]=0):5<e&&(c.z[d]=e-5,c.w[d]=0);break;case 3:case 6:4>e?0<c.z[d]?c.w[d]=2-e+c.z[d]:0>c.z[d]?c.w[d]=2-e-c.z[d]:c.w[d]=4-e:(c.z[d]=e-4,c.w[d]=4-e+c.z[d]);break;case 4:case 7:3>e?c.w[d]=3-e+c.z[d]:3==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:(c.z[d]= +4==e?1:6==e?-1:e-5,c.w[d]=0);break;case 5:2==e&&(0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0);2<e&&(c.z[d]=e-2);c.w[d]=2-e+c.z[d];break;case 8:case 13:2>e?c.w[d]=2-e+c.z[d]:2==e?0>c.z[d]?(c.z[d]=0,c.w[d]=0):0<c.z[d]?c.w[d]=c.z[d]:c.w[d]=0:3==e?2==c.y[d]?(c.z[d]=0,c.w[d]=1):(c.z[d]=1,c.w[d]=0):4==e?(c.z[d]=0,c.w[d]=0):5==e?(c.z[d]=0,c.w[d]=1):(c.z[d]=e-6,c.w[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.z[d]=e-1);c.w[d]=1-e+c.z[d];2<e&&(c.z[d]=0,c.w[d]=0);break;case 19:case 18:c.w[d]= +0}0>c.w[d]&&(c.w[d]=0)}}}function EF(a){WG(this);this.k=a;this.x=this.t=this.s=0} +function eG(a,b){var c,d,e,f,g,i,h;EF.call(this,a);f=j;i=cG(b);if(null!=i){h=new $C(b,i,!0);for(e=1;4>=e;++e)f=dG(h,i);g=sE(HC(Un(f.substr(0,3)),10)).a;c=sE(HC(Un(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)EG(this),f=dG(h,i),this.I[e]=(new rE(oE(Un(f.substr(0,10))))).a,this.L[e]=-(new rE(oE(Un(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=Un(f.substr(31,d-31)),sG(this,e,d),62<=f.length&&(f=Un(f.substr(60,3)),0<f.length&&(f=sE(HC(f,10)).a,0<f&&(this.C=e,a.x=f,CG(this),this.C=0)));for(e=1;e<=c;++e)JG(this), +f=dG(h,i),this.G[e]=sE(HC(Un(f.substr(0,3)),10)).a,this.H[e]=sE(HC(Un(f.substr(3,3)),10)).a,g=sE(HC(Un(f.substr(6,3)),10)).a,1==g?this.r[e]=1:2==g?this.r[e]=2:3==g?this.r[e]=3:this.r[e]=9,d=0,11<f.length&&(d=sE(HC(Un(f.substr(9,3)),10)).a),1==g&&1==d&&(this.r[e]=1,this.A[e]=1),1==g&&6==d&&(this.r[e]=1,this.A[e]=2);eH(this);LG(this);CF(this);for(UD(this);(h.j=UC(h,h.a),h.j<h.i)&&!(null==(f=XC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new ZC(f);XC(g);XC(g);i=sE(HC(XC(g),10)).a; +for(e=1;e<=i;++e)c=sE(HC(XC(g),10)).a,this.z[c]=sE(HC(XC(g),10)).a}if(0==f.indexOf("M APO")){g=new ZC(f);XC(g);XC(g);i=sE(HC(XC(g),10)).a;for(e=1;e<=i;++e)c=sE(HC(XC(g),10)).a,f=sE(HC(XC(g),10)).a,this.C=c,$(this,0),sG(this,this.s,rc+f),this.C=0}}hH(this);UD(this)}} +function TD(a,b){var c,d,e,f,g;EF.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));yE(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new ZC(b);d=sE(HC(XC(f),10)).a;e=sE(HC(XC(f),10)).a;for(c=1;c<=d;++c)g=XC(f),EG(this),sG(this,this.s,g),this.I[c]=(new rE(oE(XC(f)))).a,this.L[c]=-(new rE(oE(XC(f)))).a;for(c=1;c<=e;++c)if(JG(this),this.G[c]=sE(HC(XC(f),10)).a,this.H[c]=sE(HC(XC(f),10)).a,this.r[c]=sE(HC(XC(f),10)).a,-1==this.r[c])this.r[c]=1,this.A[c]=1;else if(-2==this.r[c])this.r[c]= +1,this.A[c]=2;else if(-5==this.r[c])this.r[c]=2,this.A[c]=10;else 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d,e,f,g,i;EF.call(this,a);for(a=1;a<=c;++a)this.s+=b[a].s,this.t+=b[a].t,this.x+=b[a].x;this.b=v(H,r,-1,this.s+1,1);this.z=v(H,r,-1,this.s+1,1);this.w=v(H,r,-1,this.s+1,1);this.d=v(H,r,-1,this.s+1,1);this.c=v(nt,k,1,this.s+1,0);this.I=v(AF,k,-1,this.s+1,1);this.L=v(AF,k,-1,this.s+1,1);this.n=v(nt,k,1,this.s+1,0);this.G=v(H,r,-1,this.t+1,1);this.H=v(H,r,-1,this.t+1,1);this.r=v(H,r,-1,this.t+1,1);this.e=v(nt,k,1,this.t+1,0);this.A=v(H,r,-1,this.t+1,1);this.p=ct([this.x+1,2]); +f=i=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].s;++d)++e,this.b[e]=b[a].b[d],this.I[e]=b[a].I[d],this.L[e]=b[a].L[d],this.z[e]=b[a].z[d],this.w[e]=b[a].w[d],this.d[e]=b[a].d[d],this.c[e]=b[a].c[d],this.n[e]=b[a].n[d];for(d=1;d<=b[a].t;++d)++g,this.r[g]=b[a].r[d],this.A[g]=b[a].A[d],this.G[g]=b[a].G[d]+f,this.H[g]=b[a].H[d]+f,this.e[g]=b[a].e[d];for(d=1;d<=b[a].x;++d)++i,this.p[i][0]=b[a].p[d][0]+f,this.p[i][1]=b[a].p[d][1];f=e}UD(this);CF(this)} +function qF(a){var 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