diff options
Diffstat (limited to 'public/jsme_bak/5EC8CE504D6A4EB3B3A5BCF3BF37FF40.cache.html')
| -rw-r--r-- | public/jsme_bak/5EC8CE504D6A4EB3B3A5BCF3BF37FF40.cache.html | 611 |
1 files changed, 611 insertions, 0 deletions
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3:m=K(I(Math.round(W)));h=K(I(Math.round(M)));N=K(I(Math.round(N)));o=K(I(Math.round(o)));Y(g,m,h,N,o);W=K(I(Math.round($*A)));M=K(I(Math.round($*w)));Y(g,m+W,h-M,N+W,o-M);Y(g,m-W,h+M,N-W,o+M);break; +case 9:case 0:for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,Y(g,K(I(Math.round(G))),K(I(Math.round(J))),K(I(Math.round(G))),K(I(Math.round(J))));JE(g,f.n.k);m=PE(f.n.n);n=f.f[i];h=rb;null!=n&&(h=n);n=bB(f.n.n,h);W=K(I(Math.round((W+N)/2-n/2)));n=K(I(Math.round((M+o)/2+~~(m/2)-1)));X(g,Uz);KE(g,h,W,n);X(g,Qz);break;default:if(1==f.B[i]||3==f.B[i])q=$*A,n=$*w,J=v(F,k,-1,3,1),G=v(F,k,-1,3,1),J[0]=K(I(Math.round(N+q))),G[0]=K(I(Math.round(o-n))),J[1]=K(I(Math.round(W))),G[1]=K(I(Math.round(M))),J[2]= +K(I(Math.round(N-q))),G[2]=K(I(Math.round(o+n))),m=g,h=J,o=G,AE(m,!0),BE(m,OE(m,h,o,3,!0));else if(2==f.B[i]||4==f.B[i]){q=$*A;n=$*w;for(h=0;10>h;++h)G=W-(W-N)/10*h,J=M-(M-o)/10*h,m=h/10,Y(g,K(I(Math.round(G+q*m))),K(I(Math.round(J-n*m))),K(I(Math.round(G-q*m))),K(I(Math.round(J+n*m))))}else 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+(J+=f.x[i])),q=j,0!=f.A[i]&&(1<Kj(f.A[i])&&(q+=Kj(f.A[i])),0<f.A[i]?q+=xa:q+=Ba),W||!G?h=h+J+q+j:h=q+J+j+h,G||(n=h),M[i]=h,n=bB(f.n.n,n),q=bB(f.n.n,h),N[i]=n,o[i]=q,q=l[i]=SE(f,i,n,q,m,W),W=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(cE(),gE)[f.e[i]]),xA(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(cE(),gE)[f.e[i]]):X(g,(Kz(),Qz)):X(g,(cE(),vC)[f.c[i]]),KE(g,h,W,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=N[i],q=o[i],W=K(I(qD(f.J[i]-n/2))),n=K(I(qD(f.M[i]+~~(m/2)-1))),X(g,(Kz(),Uz)),KE(g,ca+f.q[h][1], +W+q,n);if(0<f.D||0<f.E)if(X(g,104==f.n.c?(Kz(),Rz):(Kz(),Wz)),0<f.D&&106!=f.n.c&&(q=l[f.D],zE(g,q.d,q.e,q.c,q.b)),0<f.E&&(h=f.H[f.E],m=f.I[f.E],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=($+1)*A,n=($+1)*w,J=v(F,k,-1,5,1),G=v(F,k,-1,5,1),J[0]=K(I(qD(f.J[h]+q))),J[1]=K(I(qD(f.J[m]+q))),G[0]=K(I(qD(f.M[h]-n))),G[1]=K(I(qD(f.M[m]-n))),J[3]=K(I(qD(f.J[h]-q))),J[2]=K(I(qD(f.J[m]-q))),G[3]=K(I(qD(f.M[h]+n))),G[2]=K(I(qD(f.M[m]+n))),J[4]=J[0],G[4]=G[0],106!=f.n.c&&($=g,i= +J,A=G,$.o&&(AE($,!1),BE($,OE($,i,A,5,!0)))),106==f.n.c&&TE(f,f.H[f.E],f.I[f.E]))){$=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++$;if($>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(Kz(),Rz));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],zE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(Kz(),Pz)),Y(e,c-1,0,c-1,b-1)):(X(e,Yz(DC)),Y(e,c-1,0,c-1,b-1),X(e,DC),Y(e,c-2,0,c-2,b-1),X(e,eE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(Kz(),Uz)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)+6),Y(e,d+48, +~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new kA(Tb,0,13),a.W=new aB(a.T),null!=a.bb&&(d=bB(a.W,a.bb),c=K(I(Math.round((c-d)/2))),b-=13,X(e,(Kz(),Qz)),JE(e,a.T),KE(e,a.bb,c,b)));LE(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} +function HE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(F,k,-1,9,1);l=v(F,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]=H(c+a*Math.sin(i)),l[f]=H(d+a*Math.cos(i));f=e+1;b.o&&(AE(b,!1),BE(b,OE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=H(c+(a-3)*Math.sin(i)),l[f]=H(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} +function UE(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,DC);xA(d,0,0,b,c);a.nb?(X(d,(Kz(),Pz)),c=13*(a.Y+a.S),zE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,Yz(DC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,eE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)yE(a,d,b,1),yE(a,d,b,2);a.c=c;LE(a.Ob,a.Lb,0,0)}} +function EE(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);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(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);DE(a,b,c+m-i,f,d-4-i-1,e,h)} +function VE(a,b){var c,d,e,f,g,i,h;IC(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=WE(b);h=new eC(b,g,!0);d=j;for(c=1;5>=c;++c)d=XE(h,g);c=mD(MB(Qn(d.substr(0,3)),10)).b;f=mD(MB(Qn(d.substr(3,3)),10)).b;XE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=XE(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new YE(a,e)}sE(a,1,c,1);sE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new YE(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",tC(a),!1;null!=a.i&&a.Z&&zC(a.Z,a.i,!0);null!=a.j&& +a.Z&&zC(a.Z,a.j,!1);g=ZE(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 $E(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];sE(a,1,g,0)}tC(a);return!0} +function aF(a,b){var c,d,e,f,g,i,h,l;IC(a);c=f=0;l=new eC(b,"|>",!0);e=-1<b.indexOf(pb);i=1;g=YB(l);a.tb=0;for(d=1;d<=g;++d)if(h=bC(l),Qn(h),!D(h,Yg))if(D(h,pb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new MC(a,h);if(0==a.Z.t)return OC(a,"ERROR - problems in reading/processing molecule !"),yB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return OC(a,"ERROR - strange reaction - fixing !"),yB(),!1;if(3<i)return OC(a,"ERROR - strange reaction !"),yB(),!1;1<a.tb&&!e&&sC(a,vf);e&&!a.Bb&&sC(a,Xf);!e&&a.Bb&& +sC(a,zf);e?(sE(a,1,f,1),sE(a,f+1,c-1,2),sE(a,c,a.tb,3)):sE(a,1,a.tb,0);tC(a);return!0}function Dq(a,b){a.jb=!0;a.J=b} +function Hq(a,b){var c,d;if(0==b)return!1;qE(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:EC(a);d=a.$;d.b=d.c;d.c.d=null;bF(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;cF(a,$D(a.$));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 Nu("Cannot redo. Index is out of range."); +if(!d.b.d)throw new Nu(Wb);d.b=d.b.d;cF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Et(d,d.b)):d=null;null==d?(a.jb=!0,a.J=ec):(Dq(a,ac+(a.Db.b+1)+da+a.Db.d),d=sD(d),AC(a,d,!1),null!=a.rb&&gC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Et(d,d.b)):d=null;null==d?(a.jb=!0,a.J=ec):(Dq(a,ac+(a.Db.b+1)+da+a.Db.d),d=sD(d),AC(a,d,!1),null!=a.rb&&gC(a.rb,null));break;case 101:a.Gb&&UD(a.Gb);a.Gb=new dF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new eF(a):a.zb.ac.d.hb?fF(a.zb.ac.d): +BC(a.zb);break;case 113:a.b&&UD(a.b);a.b=new dF(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,uC(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=gF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(tE,r,-1,4,1);uE(a.Z,d);a.lb=!0;a.Z=new jE(a.Z);d=H(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;NC(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,hF(a.Z,a.Z.D),a.Z.D=0,rE(a)):0<a.Z.E&&(a.lb=!0,iF(a.Z,a.Z.E), +a.Z.E=0,rE(a));jF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new RA;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new JA(c),PA(i,g),g.d=c,dz(g.e,a);by(a,i);a.E=i}QA(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&&(UD(a.o),a.o=null);0==a.Z.D&&(a.o=new dF(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,rE(a)),18==a.d&&(d=Un((Eq(),Fq).ac.b.pb,Qg),kF(a.Z,a.Z.D,d),rE(a)),jF(a.Z))}tC(a);return!0} +function zq(a){var b,c,d;d=PC(a);c=j;if(a.Bb){var e,f,g;g=Yr([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)gF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(lF(g[1][0],3)+lF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+mF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+mF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new nF(a,a.fb,a.tb)),c=mF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} +function oF(a,b,c,d){var e;e=c;var f=d,g,i;(g=pF(b),i=0!=(b.f&2),g||i)?(a.Bb?QA((!a.w&&(a.w=pC(a,!0)),a.w),a,e,f):QA((!a.v&&(a.v=pC(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=qF(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<=qC+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",tC(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=Hq(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)hF(a.Z,a.Z.D),a.Z.D=0,rE(a);else{if(106==a.c)return!0;if(108==a.c)rF(a.Z,a.Z.D,0),rE(a);else if(157==a.c)rF(a.Z,a.Z.D,1),rE(a);else if(158==a.c)rF(a.Z,a.Z.D,-1),rE(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(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):rE(a); +else if(206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(230==a.c)a.O=3,rE(a);else if(233<=a.c&&262>a.c)tF(a.Z,!1),rE(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;kF(a.Z,a.Z.D,Un(a.zb.f.ac.b.pb,Qg));rE(a)}else if(105==a.c)uF(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=Un((Eq(),Fq).ac.b.pb,Qg),1>d.length&&(d=Nc),kF(a.Z,a.Z.D,d)),rE(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(0<a.Z.E)if(104==a.c)iF(a.Z, +a.Z.E),a.Z.E=0,rE(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]])Dq(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;hF(d,c);d.b[c]=0}a.Z.E=0;rE(a)}else if(201==a.c)vF(a.Z,a.Z.E),rE(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),rE(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,rE(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,rE(a); +else if(206<=a.c&&229>=a.c)a.O=2,sF(a.Z),rE(a);else if(107==a.c){if(!a.zb.c)return!0;d=Un(a.zb.f.ac.b.pb,Qg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;rE(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 xE(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(wF(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,Z(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,sF(a.Z)):300<a.c?(wF(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=Un((Eq(),Fq).ac.b.pb,Qg),1>d.length&&(d=Nc),kF(a.Z,1,d))):230==a.c?yC(a,null):233<=a.c&&262>a.c?(wF(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,tF(a.Z,!0)):yB();rE(a)}else e=!1;e&&(jF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,tC(a))}return e} +function xF(a,b,c,d){var e,f;if(a.z||!a.hb||pF(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=yF(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)hF(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],Z(b,0),iF(b,e),0<yF(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){Dq(b.n,"You are too focused on chains, enough of it for now !");--b.v;break a}b.D=b.t;Z(b,K(I(Math.round(h))));b.j[b.v]=b.t;0<yF(b,b.t)&&(b.C=!0)}}b.D=0;e=b.v;Dq(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(qF(b)||pF(b))pE(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(tE,r,-1,4,1);uE(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;qE(a);a.lb=!0;tC(a);a.Mb=c;a.Nb=d;return!0} +function zF(a,b,c,d){var e,f,g;if(!a.z&&!pF(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=((cE(),hE)?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&&gC(a.qb,E(pD,r,121,[new Q(a.e),new Q(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;qE(a);a.lb=!0;tC(a)}0!=f&&f!=a.e&&(a.e=f,a.Z=a.fb[a.e])}} +function AF(a){if(a.z)return!0;a.jb=!1;a.P=$g;if(1==a.O){if(205==a.c){var b=a.Z,c,d;b.C&&(c=yF(b,b.t),6>b.z[c]&&(BF(b),d=b.j[b.v-1],b.H[b.u]=c,b.I[b.u]=d,b.G[c][++b.z[c]]=d,b.G[d][++b.z[d]]=c),hF(b,b.t));b.C=!1;rE(a)}else a:{var b=a.Z,e,f;c=yF(b,b.t);if(0!=c){--b.t;for(f=1;f<b.u;++f)if(d=b.H[f],e=b.I[f],d==c&&e==b.F||d==b.F&&e==c){--b.u;--b.z[b.F];3>b.s[f]?(++b.s[f],b.B[f]=0):Dq(b.n,"Maximum allowed bond order is 3 !");break a}6==b.z[c]?(--b.u,--b.z[b.F],Dq(b.n,"Not possible connection !")):(b.I[b.u]= +c,b.G[c][++b.z[c]]=b.F,b.G[b.F][b.z[b.F]]=c,b.K[b.u]=K(I(qD((b.J[b.F]+b.J[c])/2))),b.N[b.u]=K(I(qD((b.M[b.F]+b.M[c])/2))))}}wE(a.Z);a.r&&(b=a.$,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,$D(b),b.b.d=c),rE(a),a.r=!1)}else 5==a.O&&(wE(a.Z),rE(a));0<a.O&&(a.D=!1,qE(a),a.lb=!0,jF(a.Z),CF(a.Z),tC(a),a.O=0,a.f=!1);if(hE&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,qE(a),a.lb=!0,tC(a);return!0}function qE(a){a.kb=!1;a.mb=!1;a.lb=!1} +function sC(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(zf)?a.Bb=!1:-1<b.indexOf(Xf)&&(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(vf)&&(a.ib=!0);-1<b.indexOf("nonumber")?(a.sb=!1,a.q=!1):-1<b.indexOf(Df)&&(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,sE(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= +!1;for(c=1;c<=a.tb;++c)DF(a.fb[c]),vE(a.fb[c]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf(kd)&&(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&&++qC;tC(a)} +function tC(a){var b,c,d;b=Zy(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=Vy(a,d,c),NE(a),a.z||(a.Lb=Vy(a,b.c,2*a.Y+a.S),UE(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=Vy(a,a.Y,c),ME(a),a.I=Vy(a,d,a.Y),IE(a))):(NE(a),a.z||(IE(a),a.D&&(UE(a),ME(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} +function GC(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=gF(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+ca+c.u,h=1;h<=c.t;++h){i=RE(c,h);c.n.M&&0<c.x[h]&&(i+=Sb,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=xa:i+=Ba,1<Kj(c.A[h])&&(i+=Kj(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+=kb+g);m+=ca+i+ca+EF(0.055999999999999994*c.J[h],0,2)+ca+EF(0.055999999999999994*-c.M[h], 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!");a.n.O=9; +return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[RF(a,a.D,a.G[a.D][d])],2<d||1!=b){Dq(a.n,"ERROR - spiro ring not possible here !");a.n.O=9;return}b=v(tE,r,-1,2,1);SF(a,a.D,h,b);e=a.J[a.D]-b[0];g=a.M[a.D]-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)wF(a),o=f*d+1.5707963267948966,a.J[a.t]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.E){b=a.H[a.E];c=a.I[a.E];d=0;2==a.z[b]?a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]:2==a.z[c]&&(a.G[c][1]!= +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)wF(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)wF(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)BF(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[RF(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[RF(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(F,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]=K(I(qD((a.J[b]+a.J[e])/2))),a.N[c]=K(I(qD((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;BF(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]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=K(I(qD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(BF(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]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(qD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(BF(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]=K(I(qD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=K(I(qD((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]&&(hF(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&&TF(a,i);-1<l&&(a.D=l)} +function UF(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)wF(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 TF(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=yF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function RF(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 VF(a,b,c){var d,e,f,g;e=$g;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Xs(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Xs(c[d])&&!ys(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Rs(c[d],e)&&(b[d]=g,c[d]=$g,++f);if(f==a.t)break}return g==a.t} +function vE(a){var b,c,d;b=v(tE,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{uE(a,b);c=~~(c/2)-K(I(Math.round(b[0])));d=~~(d/2)-K(I(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;wE(a)}} +function uE(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 rF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=WF(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&&Dq(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?Dq(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?Dq(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?Dq(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:Dq(a.n,"Charge change not possible on the halogen !");break;case 18:Dq(a.n, +"Use X button to change charge on the X atom !")}} +function ZE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(F,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(F,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&&hF(a,c);vE(a);Dq(a.n,"Smaller part(s) removed !");return 1} +function yF(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.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 CF(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];jF(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),jF(a));4==a.s[d]&&(a.s[d]=1)}} +function QF(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 NC(a){var b;XF(a);b=a.s.length;a.K=v(F,k,-1,b,1);a.N=v(F,k,-1,b,1);wE(a);jF(a)} +function wF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(F,k,-1,c,1),zD(a.c,b,a.c.length),a.c=b,b=v(F,k,-1,c,1),zD(a.A,b,a.A.length),a.A=b,b=v(F,k,-1,c,1),zD(a.x,b,a.x.length),a.x=b,b=v(F,k,-1,c,1),zD(a.e,b,a.e.length),a.e=b,b=v(is,r,1,c,0),zD(a.d,b,a.d.length),a.d=b,b=v(is,r,1,c,0),zD(a.o,b,a.o.length),a.o=b,b=v(tE,r,-1,c,1),zD(a.J,b,a.J.length),a.J=b,b=v(tE,r,-1,c,1),zD(a.M,b,a.M.length),a.M=b,b=Yr([c,7]),zD(a.G,b,a.G.length),a.G=b,c=v(F,k,-1,c,1),zD(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 SE(a,b,c,d,e,f){var g;g=K(I(qD(a.J[b]-c/2)));f||(g-=d-c);a=K(I(qD(a.M[b]-~~(e/2))));return new Ly(g-1-2,a-2,d+1+4,e+4)} +function BF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(F,k,-1,b,1),zD(a.H,c,a.H.length),a.H=c,c=v(F,k,-1,b,1),zD(a.I,c,a.I.length),a.I=c,c=v(F,k,-1,b,1),zD(a.s,c,a.s.length),a.s=c,c=v(F,k,-1,b,1),zD(a.B,c,a.B.length),a.B=c,c=v(F,k,-1,b,1),zD(a.K,c,a.K.length),a.K=c,c=v(F,k,-1,b,1),zD(a.N,c,a.N.length),a.N=c,b=v(is,r,1,b,0),zD(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 mF(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+=(cE(),aa);i+="JME 2013-04-10 "+new ND+"\n \n";i+=lF(a.t,3)+lF(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+=EF(0.055999999999999994*(a.J[e]-c),10,4)+EF(0.055999999999999994*(g-a.M[e]),10,4)+EF(0,10,4);h=RE(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); +i+=ca+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"+lF(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+=lF(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:YF(a,e)&&(g=2),c=lF(a.H[e],3)+lF(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=lF(a.I[e],3)+lF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=lF(a.I[e],3)+lF(a.H[e],3)),i+=c+lF(g,3)+lF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+lF(e,4)+lF(a.A[e],4)+aa);return i+"M END\n"} +function FF(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,G,A,J,N,W,$,M,lc,Cc,Sf,qb,Jd,Kd,Ld,Va,Dc;o=v(F,k,-1,a.t+10,1);n=v(F,k,-1,a.t+10,1);l=v(F,k,-1,a.t+1,1);m=v(F,k,-1,7,1);qb=v(F,k,-1,a.t+1,1);w=v(ZF,r,-1,a.t+1,2);G=v(ZF,r,-1,a.u+1,2);lc=0;if(0==a.t)return j;ZE(a,!0);Sf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Sf=!1;break}if(a.n.s&&Sf){$F(a);CF(a);aG(a,G);bG(a,w,G);var Bb,od,$e,$b,ue,pd,qd,cb,fH,Od,t,va,um,vm,Cs,gf,Ma,wm,xm,Gc,ym;Bb=v(F,k,-1,a.t+1,1);od=v(F,k,-1,a.t+1,1);cb=v(cG,r,-1,a.t+1,3);var Ds=a.t,zm, +lh,Es,dg,tj,Ae,hf;tj=v(cG,r,-1,Ds+2,3);Ae=v(F,k,-1,100,1);hf=5;dg=0;Ae[0]=3;tj[1]=bh;tj[2]=ch;Es=2;if(!(3>Ds))for(;hf<Ae[dg]*Ae[dg];){lh=0;for(zm=!0;zm&&lh<=dg&&hf>=Ae[lh]*Ae[lh];)0==hf%Ae[lh]?zm=!1:++lh;if(zm){tj[++Es]=Us(hf);if(Es>=Ds)break;dg<Ae.length-1&&(++dg,Ae[dg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(va=xm=1;va<=a.u;++va)(a.H[va]==t||a.I[va]==t)&&(xm*=a.i[va]);wm=a.c[t];18==wm&&(ym=a.o[t],pd=ym.charCodeAt(0)-65+1,qd=0,1<ym.length&&(qd=ym.charCodeAt(1)-97),0>pd&&(pd=0),0>qd&&(qd=0),wm=28*pd+qd); +gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Gc=1;cb[t]=Us(xm);Gc*=126;cb[t]=Ps(cb[t],Us(a.x[t]*Gc));Gc*=7;cb[t]=Ps(cb[t],Us(gf*Gc));Gc*=7;cb[t]=Ps(cb[t],Us(wm*Gc));Gc*=783;cb[t]=Ps(cb[t],Us(a.z[t]*Gc))}for(ue=0;!VF(a,Bb,cb);){Cs=!1;for(t=1;t<=a.t;++t)Bb[t]!=od[t]&&(od[t]=Bb[t],Cs=!0);if(Cs){for(t=1;t<=a.t;++t){cb[t]=ah;for(va=1;va<=a.z[t];++va)cb[t]=Ys(cb[t],tj[Bb[a.G[t][va]]])}ue=0}else if(0<ue){for(t=1;t<=a.t;++t)cb[t]=ah;t=1;a:for(;t<=a.t- +1;++t)for(va=t+1;va<=a.t;++va)if(Bb[t]==Bb[va]){cb[t]=bh;break a}}else{for(t=1;t<=a.t;++t){cb[t]=ah;for(va=1;va<=a.z[t];++va)$e=a.G[t][va],cb[t]=Ys(cb[t],Us(a.c[$e]*a.i[RF(a,t,$e)]))}ue=1}VF(a,Bb,cb);for(t=1;t<=a.t;++t)cb[t]=Us(od[t]*a.t+Bb[t])}for(t=1;t<=a.t;++t)od[t]=Bb[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(od[t]==Ma){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[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; +a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];od[t]=od[Ma];od[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Bb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Bb[a.H[t]],a.I[t]=Bb[a.I[t]],a.H[t]>a.I[t]&&(Od=a.H[t],a.H[t]=a.I[t],a.I[t]=Od,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){vm=um= +a.t;$b=0;for(va=t;va<=a.u;++va)a.H[va]<um?(um=a.H[va],vm=a.I[va],$b=va):a.H[va]==um&&a.I[va]<vm&&(vm=a.I[va],$b=va);Od=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Od;Od=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Od;Od=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Od;Od=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Od;fH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=fH}NC(a);jF(a);aG(a,G);bG(a,w,G)}else{aG(a,G);a.i=v(F,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(F,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for($=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!=qb[c]){Cc=!0;for(J=1;J<=lc;++J)if(o[J]==c&&n[J]==g||o[J]==g&&n[J]==c){Cc=!1;break}Cc&&(++lc,o[lc]=c,n[lc]=g)}}else m[++M]=g;if(0==M){if(Dc==a.t)break;c=l[$--]}else if(1==M)qb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++$]=c;e=0;for(q=1;q<=M;++q)if(h=RF(a,m[q],c),!G[h]){e=m[q];break}if(0==e)for(q=1;q<=M;++q)if(h=RF(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);qb[e]=c;c=e;a.b[e]=++Dc}}qb=v(F,k,-1,a.t+1,1);b=v(F,k,-1,a.t+1,1);N=v(ZF,r,-1,a.t+1,2);Jd=v(ZF,r,-1,a.t+1,2);f=Dc=$=0;for(q= +1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(qb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){M=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=lc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++M,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==$)break a;Jd[c]=!0;c=l[$--]}else break}f=c;c=e;1<M&&(l[++$]=f,N[e]=!0)}Kd=v(F,k,-1,a.u+1,1);Ld=v(F,k,-1,a.t+1,1);if(a.n.Jb){var hH=qb,rL=lc,Fs,iH,mh,Be,Gs,Hs,Ka,uj,Is;mh=v(F,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)mh[b[Ka]]=Ka;Gs=v(ZF,r,-1,a.u+ +1,2);for(Ka=1;Ka<=a.t;++Ka)Fs=b[Ka],iH=hH[Fs],Be=RF(a,Fs,iH),0!=Be&&(dG(a,Be,mh,Kd,G),Gs[Be]=!0);for(Ka=1;Ka<=a.u;++Ka)Gs[Ka]||dG(a,Ka,mh,Kd,G);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Hs=Is=0;for(uj=1;uj<=a.z[Ka];++uj){Be=RF(a,Ka,a.G[Ka][uj]);if(5==a.i[Be])continue a;1==a.s[Be]&&0!=eG(a,Be,Ka)&&++Is;2==a.s[Be]&&(Hs=a.G[Ka][uj])}if(0!=Is)if(0<Hs){var fa=a,kH=Ka,jf=mh,Sc=Ld,nc=void 0,vj=void 0,Hc=void 0,Ce=void 0,Ic=void 0,Am=void 0,Bm=void 0,Cm=void 0,Pd=void 0,Tc=void 0,Uc=void 0,Js= +void 0,wj=void 0,Qd=void 0,xj=void 0,De=void 0,yj=void 0,Ks=void 0,zj=void 0,Ee=void 0,lH=void 0,kf=void 0,mH=void 0,Ls=void 0,Aj=void 0,lf=void 0,Uc=1,vj=kH,nc=v(F,k,-1,fa.t+1,1);for(nc[1]=kH;;){Js=!1;for(Tc=1;Tc<=fa.z[vj];++Tc)if(Hc=fa.G[vj][Tc],!(Hc==nc[1]||Hc==nc[Uc-1]))if(Ce=RF(fa,vj,Hc),2==fa.s[Ce]&&5!=fa.i[Ce]){vj=nc[++Uc]=Hc;Js=!0;break}if(!Js)break}if(!(0==Uc%2||2>fa.z[nc[Uc]]||3<fa.z[nc[Uc]])){lf=nc[1];Ic=nc[~~((Uc+1)/2)];Pd=nc[Uc];kf=Ee=De=Qd=0;Ls=Ks=!1;for(Tc=1;Tc<=fa.z[lf];++Tc)Hc=fa.G[lf][Tc], +Ce=RF(fa,lf,Hc),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Qd?Qd=Hc:De=Hc);0<jf[De]&&jf[Qd]>jf[De]&&(Am=Qd,Qd=De,De=Am);wj=Qd;0==Qd&&(wj=De,Ks=!0);for(Tc=1;Tc<=fa.z[Pd];++Tc)Hc=fa.G[Pd][Tc],Ce=RF(fa,Pd,Hc),1!=fa.s[Ce]||5==fa.i[Ce]||(0==Ee?Ee=Hc:kf=Hc);0<jf[kf]&&jf[Ee]>jf[kf]&&(Am=Ee,Ee=kf,kf=Am);zj=Ee;0==Ee&&(zj=kf,Ls=!0);xj=eG(fa,RF(fa,lf,Qd),lf);yj=eG(fa,RF(fa,lf,De),lf);lH=eG(fa,RF(fa,Pd,Ee),Pd);mH=eG(fa,RF(fa,Pd,kf),Pd);1<(0>xj+yj?-(xj+yj):xj+yj)||0!=lH||0!=mH?Dq(fa.n,"Bad stereoinfo on allene !"):(Bm=fa.J[nc[Uc- +1]]-fa.J[Pd],Cm=fa.M[nc[Uc-1]]-fa.M[Pd],Aj=Math.sqrt(Bm*Bm+Cm*Cm),0.001>Aj&&(Aj=0.001),0<(fa.M[zj]-fa.M[nc[Uc-1]])*(Bm/Aj)-(fa.J[zj]-fa.J[nc[Uc-1]])*(Cm/Aj)?Sc[Ic]=1:Sc[Ic]=-1,Ks&&(Sc[Ic]*=-1),Ls&&(Sc[Ic]*=-1),wj==Qd&&0>xj&&(Sc[Ic]*=-1),wj==De&&0>yj&&(Sc[Ic]*=-1),jf[wj]>jf[zj]&&(Sc[Ic]*=-1))}}else b:{var oc=a,pc=Ka,sL=hH,tL=mh,uL=o,vL=n,wL=rL,Dm=Ld,Em=void 0,Vc=void 0,Ms=void 0,nh=void 0,za=void 0,oh=void 0,sd=void 0,Bj=void 0,Rd=void 0,Kb=void 0,ba=void 0,Db=void 0,Fe=void 0,Fm=void 0,Wc=void 0, +ka=void 0,Gm=void 0,Db=v(F,k,-1,4,1),Fm=v(F,k,-1,4,1),ph=oc,Sd=pc,nH=tL,Ns=sL,oH=uL,pH=vL,xL=wL,Eb=Db,Cj=void 0,Xc=void 0,Hm=void 0,Im=void 0,Os=void 0,Dj=void 0,Dj=-1;0<Ns[Sd]&&(Eb[++Dj]=Ns[Sd]);for(Xc=1;Xc<=xL;++Xc)oH[Xc]==Sd&&(Eb[++Dj]=pH[Xc]),pH[Xc]==Sd&&(Eb[++Dj]=oH[Xc]);for(Xc=Dj+1;Xc<ph.z[Sd];++Xc){Os=ph.t+1;Hm=1;c:for(;Hm<=ph.z[Sd];++Hm){Cj=ph.G[Sd][Hm];for(Im=0;Im<Xc;++Im)if(Cj==Eb[Im])continue c;nH[Cj]<Os&&(Os=nH[Cj],Eb[Xc]=Cj)}}0==Ns[Sd]&&0<ph.x[Sd]?(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=Eb[0], +Eb[0]=-1):0<ph.x[Sd]&&(Eb[3]=Eb[2],Eb[2]=Eb[1],Eb[1]=-1);for(za=Bj=oh=nh=Gm=sd=Kb=0;4>za;++za)0>=Db[za]||(Em=RF(oc,pc,Db[za]),Fm[za]=eG(oc,Em,pc),0<Fm[za]?(++Kb,Gm=Db[za],oh=Db[za]):0>Fm[za]?(++sd,nh=Db[za],oh=Db[za]):Bj=Db[za]);Rd=Kb+sd;ka=v(F,k,-1,4,1);Wc=0;if(3==oc.z[pc]){if(1==Kb&&1==sd||3==Rd&&0<Kb&&0<sd){Dq(oc.n,"Error in C3H stereospecification !");break b}Fe=Db[0];1==Rd?Fe=oh:2==Rd&&(Fe=Bj);ba=PF(oc,pc,Fe,Db);ka[0]=oh;ka[1]=-1;ka[2]=ba[2];ka[3]=ba[1];0<Kb?Wc=1:Wc=-1}else if(4==oc.z[pc])if(1== +Rd)ba=PF(oc,pc,oh,Db),ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],0<Kb?Wc=1:Wc=-1;else{Fe=Db[0];1<Bj&&(Fe=Bj);1==Kb?Fe=Gm:1==sd&&(Fe=nh);ba=PF(oc,pc,Fe,Db);Vc=v(F,k,-1,4,1);for(za=0;4>za;++za)Em=RF(oc,pc,ba[za]),Vc[za]=eG(oc,Em,pc);if(4==Rd){if(0==Kb||0==sd){Dq(oc.n,"Error in C4 stereospecification !");break b}if(1==Kb||1==sd)ka[0]=ba[0],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[1],Wc=Vc[0];else{for(za=0;4>za;++za)-1==Vc[za]&&(Vc[za]=0);Rd=2}}else if(3==Rd)if(3==Kb||3==sd)ka[0]=ba[0],ka[1]=ba[3],ka[2]= +ba[2],ka[3]=ba[1],0<Kb?Wc=-1:Wc=1;else{1==Kb?Kb=Ms=1:sd=Ms=-1;for(za=0;4>za;++za)Vc[za]==Ms&&(Vc[za]=0);Rd=2}if(2==Rd)if(1==Kb&&1==sd)ba[1]==nh?(ba[1]=ba[2],ba[2]=ba[3]):ba[2]==nh&&(ba[2]=ba[3]),ka[0]=Gm,ka[1]=nh,ka[2]=ba[2],ka[3]=ba[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){Dq(oc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(ka[0]=ba[0],ka[1]=ba[2],ka[2]=ba[1],ka[3]=ba[3]):(ka[0]=ba[1],ka[1]=ba[3],ka[2]=ba[2],ka[3]=ba[0]);1<Kb?Wc=1:Wc=-1}}var T=ka,Ej=Db,ib=void 0;Ej[0]==T[1]?(ib= +T[0],T[0]=T[1],T[1]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[0]==T[2]?(ib=T[2],T[2]=T[0],T[0]=ib,ib=T[1],T[1]=T[3],T[3]=ib):Ej[0]==T[3]&&(ib=T[3],T[3]=T[0],T[0]=ib,ib=T[1],T[1]=T[2],T[2]=ib);Ej[1]==T[2]?(ib=T[1],T[1]=T[2],T[2]=ib,ib=T[2],T[2]=T[3],T[3]=ib):Ej[1]==T[3]&&(ib=T[1],T[1]=T[3],T[3]=ib,ib=T[2],T[2]=T[3],T[3]=ib);ka[2]==Db[2]?Dm[pc]=1:ka[2]==Db[3]?Dm[pc]=-1:Dq(oc.n,"Error in stereoprocessing ! - t30");Dm[pc]*=Wc}}}Va=new yD;i=v(F,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]; +N[c]&&(Va.b.b+=ta);0<qb[q]&&fG(a,c,qb[c],Va,Kd);var qh=w[c],Fb=void 0,Fj=void 0,rh=void 0,R=void 0,R=Nc,Fb=!1;0!=a.A[c]&&(Fb=!0);0!=Ld[c]&&(Fb=!0);rh=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){rh=a.q[Fj][1];break}-1<rh&&(Fb=!0);a.n.Ib&&0<a.e[c]&&(Fb=!0,rh=1);switch(a.c[c]){case 2:R=xb;break;case 3:qh?R="c":R=Ab;break;case 4:qh?(R=wf,0<a.x[c]&&(Fb=!0)):R=bc;break;case 5:qh?R="o":R=ic;break;case 7:qh?(R="p",0<a.x[c]&&(Fb=!0)):R=kc;break;case 8:qh?R=hg:R=zc;break;case 13:qh?R=kg:R=Bc;Fb=!0;break;case 6:R= +Ec;Fb=!0;break;case 9:R=Ob;break;case 10:R=Ib;break;case 11:R=zb;break;case 12:R=Ub;break;case 1:R=Sb;Fb=!0;break;case 19:R=mc;Fb=!0;break;case 20:R=qc;Fb=!0;break;case 21:R=rc;Fb=!0;break;case 22:R=sc;Fb=!0;break;case 18:Fb=!0,R=a.o[c],(D(R,wa)||D(R,Yc)||D(R,tb))&&(Fb=!1)}Fb&&(R=Oc+R,1==Ld[c]?R+=sb:-1==Ld[c]&&(R+="@@"),1==a.x[c]?R+=Sb:1<a.x[c]&&(R+=Sb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?R+=xa:R+=Ba,1<Kj(a.A[c])&&(R+=Kj(a.A[c]))),-1<rh&&(R+=kb+rh),R+=Qc);gn(Va.b,R);for(A=1;A<=lc;++A)if(o[A]==c||n[A]==c)d= +n[A],d==c&&(d=o[A]),i[c]<i[d]&&fG(a,o[A],n[A],Va,Kd),9<A&&(Va.b.b+="%"),fn(Va,j+(new Q(A)).b);Jd[c]&&(Va.b.b+=ua)}return Va.b.b} +function hF(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)EC(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 iF(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]&&hF(a,c);0==a.z[d]&&hF(a,d)} +function $F(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=RF(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&hF(a,c)}}}function XF(a){var b;b=a.c.length;a.G=Yr([b,7]);a.z=v(F,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 bG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(F,k,-1,a.u+1,1);o=v(ZF,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[RF(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:YF(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(ZF,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 wE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=K(I(qD((a.J[b]+a.J[c])/2))),a.N[d]=K(I(qD((a.M[b]+a.M[c])/2)))}function aG(a,b){var c;for(c=1;c<=a.u;++c)TE(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function RE(a,b){var c;c=(cE(),wC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} +function YF(a,b){return 2==a.s[b]?!0:!1}function TE(a,b,c){var d,e,f,g;g=1;a.b=v(F,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 uF(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=Yr([b+5,2]),zD(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 uC(a){var b;a.y=0;a.r=0;FF(a);for(b=1;b<=a.t;++b)a.D=b,uF(a);a.D=0} +function gF(a){var b,c;b=v(tE,r,-1,4,1);uE(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 pE(a,b){var c,d,e,f,g,i,h,l;c=v(tE,r,-1,4,1);uE(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;uE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function DF(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 kF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&rD(c,Qc))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(ya)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Sb);g=Jj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){i=Rn(c,d+1);try{a.n.y=MB(i,10)}catch(h){if(h=Di(h),y(h,118))a.n.y=0;else throw h;}a.D=b;uF(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,Ab)?3:D(d,xb)?2:D(d,bc)?4:D(d,ic)?5:D(d,kc)?7:D(d,zc)?8:D(d,Ob)?9:D(d,Ib)?10:D(d,zb)?11:D(d,Ub)?12:D(d,Sb)?1:D(d,Bc)?13:D(d,Ec)?6:D(d,mc)?19:D(d,qc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=$C(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=$C(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=$C(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=$C(c,g++);for(;45==e;)--d,e=$C(c,g++)}a.A[b]=d}}} +function zC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new fC(b);try{for(;b.k=ZB(b,b.b),b.k<b.j;)d=mD(MB(bC(b),10)).b,c=e=mD(MB(bC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Di(f),y(f,118))dn(f);else throw f;}}function fG(a,b,c,d,e){b=RF(a,b,c);5!=a.i[b]&&YF(a,b)?d.b.b+=ob:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=rb,a=a.f[b],null!=a&&(e=a),gn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} +function vF(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,Dq(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:Dq(a.n,"Stereomarking allowed only on single and double bonds!")} +function dG(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=RF(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=RF(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=RF(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=RF(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))Dq(a.n,"Not unique E/Z geometry !");else{i=RF(a,b,e);f=RF(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=RF(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 WF(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=RF(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(YF(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function eG(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 jF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=WF(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 xE(a){OF(this);this.n=a;this.y=this.u=this.t=0} +function 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dC(f);bC(g);bC(g);i=mD(MB(bC(g),10)).b; +for(e=1;e<=i;++e)c=mD(MB(bC(g),10)).b,this.A[c]=mD(MB(bC(g),10)).b}if(0==f.indexOf("M APO")){g=new dC(f);bC(g);bC(g);i=mD(MB(bC(g),10)).b;for(e=1;e<=i;++e)c=mD(MB(bC(g),10)).b,f=mD(MB(bC(g),10)).b,this.D=c,Z(this,0),kF(this,this.t,mc+f),this.D=0}}$F(this);NC(this)}} +function MC(a,b){var c,d,e,f,g;xE.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));rD(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new dC(b);d=mD(MB(bC(f),10)).b;e=mD(MB(bC(f),10)).b;for(c=1;c<=d;++c)g=bC(f),wF(this),kF(this,this.t,g),this.J[c]=(new lD(iD(bC(f)))).b,this.M[c]=-(new lD(iD(bC(f)))).b;for(c=1;c<=e;++c)if(BF(this),this.H[c]=mD(MB(bC(f),10)).b,this.I[c]=mD(MB(bC(f),10)).b,this.s[c]=mD(MB(bC(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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