diff options
Diffstat (limited to 'public/jsme_bak/4DD5A381A59C969C147B4AF79F32C2F6.cache.html')
| -rw-r--r-- | public/jsme_bak/4DD5A381A59C969C147B4AF79F32C2F6.cache.html | 597 |
1 files changed, 597 insertions, 0 deletions
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if(2==f.A[i]||4==f.A[i]){r=ca*B;n=ca*w;for(h=0;10>h;++h)H=V-(V-O)/10*h,N=M-(M-o)/10*h,m=h/10,Z(g,L(K(Math.round(H+r*m))),L(K(Math.round(N-n*m))),L(K(Math.round(H-r*m))),L(K(Math.round(N+n*m))))}else Z(g,L(K(Math.round(V))),L(K(Math.round(M))),L(K(Math.round(O))),L(K(Math.round(o))))}}w=v(cE,k,-1,f.s+1,1);B=v(I,q,-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],++B[h],++B[m],w[h]= +w[h]/B[h]+o/B[h],w[m]=w[m]/B[m]+l/B[m];sE(g,f.k.j);m=yE(f.k.k);M=v(is,k,1,f.s+1,0);O=v(I,q,-1,f.s+1,1);o=v(I,q,-1,f.s+1,1);l=v(zE,k,52,f.s+1,0);for(i=1;i<=f.s;++i)h=AE(f,i),(null==h||1>h.length)&&(h=ta),3==f.b[i]&&0<f.y[i]&&0==f.z[i]?(M[i]=h,O[i]=o[i]=JA(f.k.k,h),l[i]=BE(f,i,O[i],O[i],m,!1)):(V=w[i]<f.I[i],H=!0,1<B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/3&&(H=!1),2<B[i]&&(H=!1),1==B[i]&&(0>=w[i]-f.I[i]?0-(w[i]-f.I[i]):w[i]-f.I[i])<25*f.k.A/10&&(V=!0),n=h,N=j,f.k.Eb&&0<f.w[i]&&(N+= 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+ea+f.p[h][1],V+r,n);if(0<f.C||0<f.D)if(Y(g,104==f.k.b?(rz(),yz):(rz(),Dz)),0<f.C&&106!=f.k.b&&(r=l[f.C],iE(g,r.c,r.d,r.b,r.a)),0<f.D&&(h=f.G[f.D],m=f.H[f.D],n=f.I[m]-f.I[h],B=f.L[m]-f.L[h],w=Math.sqrt(n*n+B*B),1>w&&(w=1),B/=w,w=n/w,r=(ca+1)*B,n=(ca+1)*w,N=v(I,q,-1,5,1),H=v(I,q,-1,5,1),N[0]=L(K($C(f.I[h]+r))),N[1]=L(K($C(f.I[m]+r))),H[0]=L(K($C(f.L[h]-n))),H[1]=L(K($C(f.L[m]-n))),N[3]=L(K($C(f.I[h]-r))),N[2]=L(K($C(f.I[m]-r))),H[3]=L(K($C(f.L[h]+n))),H[2]=L(K($C(f.L[m]+n))),N[4]=N[0],H[4]=H[0],106!= +f.k.b&&(ca=g,i=N,B=H,ca.n&&(jE(ca,!1),kE(ca,xE(ca,i,B,5,!0)))),106==f.k.b&&CE(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,(rz(),yz));for(i=1;i<=f.s;++i)0<f.a[i]&&(r=l[i],iE(g,r.c,r.d,r.b,r.a))}}}a.y||(a.mb?(Y(e,(rz(),wz)),Z(e,c-1,0,c-1,b-1)):(Y(e,Fz(mC)),Z(e,c-1,0,c-1,b-1),Y(e,mC),Z(e,c-2,0,c-2,b-1),Y(e,OD),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(rz(),Bz)),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 Sz(Ub,0,13),a.V=new IA(a.S),null!=a.ab&&(d=JA(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(rz(),xz)),sE(e,a.S),tE(e,a.ab,c,b)));uE(a.Nb,a.bb,a.X,2*a.X+a.R)}} +function qE(a,b,c,d,e){var f,g,i,h,l;f=~~(a.X/4);g=!1;h=v(I,q,-1,9,1);l=v(I,q,-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]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.n&&(jE(b,!1),kE(b,xE(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+(a-3)*Math.sin(i)),l[f]=J(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 DE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,mC);eA(d,0,0,b,c);a.mb?(Y(d,(rz(),wz)),c=13*(a.X+a.R),iE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,Fz(mC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,OD),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)hE(a,d,b,1),hE(a,d,b,2);a.b=c;uE(a.Nb,a.Kb,0,0)}} +function nE(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);mE(a,b,c+m-i,f,d-4-i-1,e,h)} +function EE(a,b){var c,d,e,f,g,i,h;rC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=FE(b);h=new OB(b,g,!0);d=j;for(c=1;5>=c;++c)d=GE(h,g);c=WC(vB(Nn(d.substr(0,3)),10)).a;f=WC(vB(Nn(d.substr(3,3)),10)).a;GE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=GE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new HE(a,e)}bE(a,1,c,1);bE(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new HE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",cC(a),!1;null!=a.f&&a.Y&&iC(a.Y,a.f,!0);null!=a.i&& +a.Y&&iC(a.Y,a.i,!1);g=IE(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 JE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];bE(a,1,g,0)}cC(a);return!0} +function KE(a,b){var c,d,e,f,g,i,h,l;rC(a);c=f=0;l=new OB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=HB(l);a.sb=0;for(d=1;d<=g;++d)if(h=LB(l),Nn(h),!E(h,ah))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new vC(a,h);if(0==a.Y.s)return xC(a,"ERROR - problems in reading/processing molecule !"),hB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return xC(a,"ERROR - strange reaction - fixing !"),hB(),!1;if(3<i)return xC(a,"ERROR - strange reaction !"),hB(),!1;1<a.sb&&!e&&bC(a,of);e&&!a.Ab&&bC(a,Zf);!e&&a.Ab&& +bC(a,sf);e?(bE(a,1,f,1),bE(a,f+1,c-1,2),bE(a,c,a.sb,3)):bE(a,1,a.sb,0);cC(a);return!0}function qq(a,b){a.ib=!0;a.I=b} +function uq(a,b){var c,d;if(0==b)return!1;$D(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:nC(a);d=a.Z;d.a=d.b;d.b.c=null;LE(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;ME(a,JD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new yu("Cannot redo. Index is out of range."); +if(!d.a.c)throw new yu(Yb);d.a=d.a.c;ME(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=tt(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(qq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=bD(d),jC(a,d,!1),null!=a.qb&&QB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=tt(d,d.a)):d=null;null==d?(a.ib=!0,a.I=hc):(qq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=bD(d),jC(a,d,!1),null!=a.qb&&QB(a.qb,null));break;case 101:a.Fb&&DD(a.Fb);a.Fb=new NE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new OE(a):a.yb._b.c.$?PE(a.yb._b.c): +kC(a.yb);break;case 113:a.a&&DD(a.a);a.a=new NE(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,dC(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=QE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(cE,k,-1,4,1);dE(a.Y,d);a.kb=!0;a.Y=new TD(a.Y);d=J(~~((a.B.b-a.X)/2)-d[0]);for(c=1;c<=a.Y.s;++c)a.Y.I[c]+=2*d;wC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,RE(a.Y,a.Y.C),a.Y.C=0,aE(a)):0<a.Y.D&&(a.kb=!0,SE(a.Y,a.Y.D), +a.Y.D=0,aE(a));TE(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new yA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new qA(c),wA(i,g),g.c=c,Ly(g.d,a);Jx(a,i);a.D=i}xA(a.D,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&&(DD(a.n),a.n=null);0==a.Y.C&&(a.n=new NE(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,aE(a)),18==a.c&&(d=Sn((rq(),sq)._b.a.gb,Rg),UE(a.Y,a.Y.C,d),aE(a)),TE(a.Y))}cC(a);return!0} +function nq(a){var b,c,d;d=yC(a);c=j;if(a.Ab){var e,f,g;g=Lr([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)QE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(VE(g[1][0],3)+VE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ka+WE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ka+WE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new XE(a,a.eb,a.sb)),c=WE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} +function YE(a,b,c,d){var e;e=c;var f=d,g,i;(g=ZE(b),i=0!=(b.e&2),g||i)?(a.Ab?xA((!a.v&&(a.v=ZB(a,!0)),a.v),a,e,f):xA((!a.u&&(a.u=ZB(a,!1)),a.u),a,e,f),e=!0):e=!1;if(e)return!0;if(a.y)return!1;e=!0;a.ib=!1;a.Lb=c-a.X;a.Mb=d-(2*a.X+a.R);a.ib=!0;a.I=j;a.fb=$E(b);a.gb=!1;if(c<a.X||d<2*a.X+a.R){b=0;for(e=1;13>=e;++e)if(c<e*(a.X+a.R)){b=e;break}c=0;for(e=1;e<=$B+2;++e)if(d<e*(a.X+a.R)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Gb=!0,a.ib=!0,a.I="Next ring will be added as spiro",cC(a), +!0;if(!a.xb&&107==d||!a.Ib&&201==d||!a.hb&&103==d||!a.rb&&!a.p&&105==d||!a.Ab&&109==d)return!1;e=uq(a,d)}else{if(d>a.B.a-a.X-1)return!1;a.gb=!0;c-=a.X;d-=2*a.X+a.R;if(0<a.Y.C)if(104==a.b)RE(a.Y,a.Y.C),a.Y.C=0,aE(a);else{if(106==a.b)return!0;if(108==a.b)aF(a.Y,a.Y.C,0),aE(a);else if(157==a.b)aF(a.Y,a.Y.C,1),aE(a);else if(158==a.b)aF(a.Y,a.Y.C,-1),aE(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(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):aE(a); +else if(206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(230==a.b)a.N=3,aE(a);else if(233<=a.b&&262>a.b)cF(a.Y,!1),aE(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;UE(a.Y,a.Y.C,Sn(a.yb.e._b.a.gb,Rg));aE(a)}else if(105==a.b)dF(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=Sn((rq(),sq)._b.a.gb,Rg),1>d.length&&(d=Nc),UE(a.Y,a.Y.C,d)),aE(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(0<a.Y.D)if(104==a.b)SE(a.Y, +a.Y.D),a.Y.D=0,aE(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]])qq(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;RE(d,c);d.a[c]=0}a.Y.D=0;aE(a)}else if(201==a.b)eF(a.Y,a.Y.D),aE(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),aE(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,aE(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,aE(a); +else if(206<=a.b&&229>=a.b)a.N=2,bF(a.Y),aE(a);else if(107==a.b){if(!a.yb.b)return!0;d=Sn(a.yb.e._b.a.gb,Rg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;aE(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 gE(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(fF(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,$(a.Y,0),205==a.b&&(a.Y.I[2]=c+21.65,a.Y.L[2]=d-12.5,a.Y.i[0]=1,a.Y.i[1]=2,a.Y.u=1)):206<= +a.b&&229>=a.b?(a.Y.K=c,a.Y.N=d,a.N=2,bF(a.Y)):300<a.b?(fF(a.Y),a.Y.b[1]=a.c,a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,18==a.c&&(d=Sn((rq(),sq)._b.a.gb,Rg),1>d.length&&(d=Nc),UE(a.Y,1,d))):230==a.b?hC(a,null):233<=a.b&&262>a.b?(fF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,cF(a.Y,!0)):hB();aE(a)}else e=!1;e&&(TE(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,cC(a))}return e} +function gF(a,b,c,d){var e,f;if(a.y||!a.gb||ZE(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=hF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ +n*h;h=n*i-o*h;if(0>l)if(1<b.u)RE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- +o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),SE(b,e),0<hF(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){qq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,L(K(Math.round(h))));b.i[b.u]=b.s;0<hF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;qq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if($E(b)||ZE(b))ZD(a.Y,e),a.N= +5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(cE,k,-1,4,1);dE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;$D(a);a.kb=!0;cC(a);a.Lb=c;a.Mb=d;return!0} +function iF(a,b,c,d){var e,f,g;if(!a.y&&!ZE(b)){c-=a.X;d-=2*a.X;g=!1;f=0;b=1;a:for(;b<=a.sb;++b){e=a.eb[b];for(var i=c,h=d,l=void 0,m=void 0,o=void 0,n=void 0,r=void 0,l=void 0,o=0,r=((MD(),RD)?350:170)+1,n=1;n<=e.t;++n)l=i-e.J[n],m=h-e.M[n],l=l*l+m*m,l<r&&(r=l,o=n);o*=-1;for(n=1;n<=e.s;++n)l=i-e.I[n],m=h-e.L[n],l=l*l+m*m,l<r&&(r=l,o=n);e=o;if(0!=e){a.eb[b].C=0<e?e:0;a.eb[b].D=0>e?-e:0;f=b;g=!0;0<a.eb[b].C&&null!=a.pb&&QB(a.pb,F(ZC,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= +0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;$D(a);a.kb=!0;cC(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} +function jF(a){if(a.y)return!0;a.ib=!1;a.O=ch;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=hF(b,b.s),6>b.y[c]&&(kF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),RE(b,b.s));b.B=!1;aE(a)}else a:{var b=a.Y,e,f;c=hF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):qq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],qq(b.k,"Not possible connection !")):(b.H[b.t]= +c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=L(K($C((b.I[b.E]+b.I[c])/2))),b.M[b.t]=L(K($C((b.L[b.E]+b.L[c])/2))))}}fE(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,JD(b),b.a.c=c),aE(a),a.q=!1)}else 5==a.N&&(fE(a.Y),aE(a));0<a.N&&(a.C=!1,$D(a),a.kb=!0,TE(a.Y),lF(a.Y),cC(a),a.N=0,a.e=!1);if(RD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,$D(a),a.kb=!0,cC(a);return!0}function $D(a){a.jb=!1;a.lb=!1;a.kb=!1} +function bC(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(sf)?a.Ab=!1:-1<b.indexOf(Zf)&&(a.Ab=!0);-1<b.indexOf("noautoez")?a.o=!1:-1<b.indexOf("autoez")&&(a.o=!0);-1<b.indexOf("nostereo")?a.Ib=!1:-1<b.indexOf("stereo")&&(a.Ib=!0); 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ +c*g/h,d[1]=a.L[b]+c*i/h)} +function bF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])EF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,EF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){qq(a.k,"ERROR - cannot add aromatic spiro ring 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+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;r=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&&(r=-r,m=0);n=a.I[b]+o*e-r*g;r=a.L[b]+r*e+o*g;for(d=1;d<=i;++d)fF(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]=r+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)fF(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)kF(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[BF(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[BF(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(I,q,-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($C((a.I[b]+a.I[e])/2))),a.M[c]=L(K($C((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;kF(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($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ +2)));a.M[a.t]=L(K($C((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(kF(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($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K($C((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(kF(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($C((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K($C((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]&&(RE(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&&DF(a,i);-1<l&&(a.C=l)} +function EF(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)fF(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 DF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=hF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} +function BF(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 FF(a,b,c){var d,e,f,g;e=ch;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Ks(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Ks(c[d])&&!ys(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Es(c[d],e)&&(b[d]=g,c[d]=ch,++f);if(f==a.s)break}return g==a.s} +function eE(a){var b,c,d;b=v(cE,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{dE(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;fE(a)}} +function dE(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 aF(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=GF(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&&qq(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?qq(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?qq(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?qq(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:qq(a.k,"Charge change not possible on the halogen !");break;case 18:qq(a.k, +"Use X button to change charge on the X atom !")}} +function IE(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=v(I,q,-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(I,q,-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&&RE(a,c);eE(a);qq(a.k,"Smaller part(s) removed !");return 1} +function hF(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 lF(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];TE(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),TE(a));4==a.r[d]&&(a.r[d]=1)}} +function AF(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 wC(a){var b;HF(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);fE(a);TE(a)} +function fF(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),iD(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),iD(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),iD(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),iD(a.d,b,a.d.length),a.d=b,b=v(is,k,1,c,0),iD(a.c,b,a.c.length),a.c=b,b=v(is,k,1,c,0),iD(a.n,b,a.n.length),a.n=b,b=v(cE,k,-1,c,1),iD(a.I,b,a.I.length),a.I=b,b=v(cE,k,-1,c,1),iD(a.L,b,a.L.length),a.L=b,b=Lr([c,7]),iD(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),iD(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 BE(a,b,c,d,e,f){var g;g=L(K($C(a.I[b]-c/2)));f||(g-=d-c);a=L(K($C(a.L[b]-~~(e/2))));return new sy(g-1-2,a-2,d+1+4,e+4)} +function kF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),iD(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),iD(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),iD(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),iD(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),iD(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),iD(a.M,c,a.M.length),a.M=c,b=v(is,k,1,b,0),iD(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 WE(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+=(MD(),aa);i+="JME 2013-04-10 "+new wD+"\n \n";i+=VE(a.s,3)+VE(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+=nF(0.055999999999999994*(a.I[e]-c),10,4)+nF(0.055999999999999994*(g-a.L[e]),10,4)+nF(0,10,4);h=AE(a,e);1==h.length?h+=" ":2==h.length?h+=ea:3<h.length&&(h="Q "); +i+=ea+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"+VE(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+=VE(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:IF(a,e)&&(g=2),c=VE(a.G[e],3)+VE(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=VE(a.H[e],3)+VE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=VE(a.H[e],3)+VE(a.G[e],3)),i+=c+VE(g,3)+VE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+VE(e,4)+VE(a.z[e],4)+aa);return i+"M END\n"} +function oF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,H,B,N,O,V,ca,M,ec,xc,Lf,wb,Hd,Id,Jd,hb,yc;o=v(I,q,-1,a.s+10,1);n=v(I,q,-1,a.s+10,1);l=v(I,q,-1,a.s+1,1);m=v(I,q,-1,7,1);wb=v(I,q,-1,a.s+1,1);w=v(JF,k,-1,a.s+1,2);H=v(JF,k,-1,a.t+1,2);ec=0;if(0==a.s)return j;IE(a,!0);Lf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Lf=!1;break}if(a.k.r&&Lf){KF(a);lF(a);LF(a,H);MF(a,w,H);var Db,ld,Se,Xb,ne,md,nd,db,JG,Ld,t,wa,jm,km,Nr,Ze,Ma,lm,mm,Bc,nm;Db=v(I,q,-1,a.s+1,1);ld=v(I,q,-1,a.s+1,1);db=v(NF,k,-1,a.s+1,3);var Or=a.s,om, +eh,Pr,Yf,mj,te,$e;mj=v(NF,k,-1,Or+2,3);te=v(I,q,-1,100,1);$e=5;Yf=0;te[0]=3;mj[1]=kh;mj[2]=lh;Pr=2;if(!(3>Or))for(;$e<te[Yf]*te[Yf];){eh=0;for(om=!0;om&&eh<=Yf&&$e>=te[eh]*te[eh];)0==$e%te[eh]?om=!1:++eh;if(om){mj[++Pr]=Hs($e);if(Pr>=Or)break;Yf<te.length-1&&(++Yf,te[Yf]=$e)}$e+=2}for(t=1;t<=a.s;++t){for(wa=mm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(mm*=a.f[wa]);lm=a.b[t];18==lm&&(nm=a.n[t],md=nm.charCodeAt(0)-65+1,nd=0,1<nm.length&&(nd=nm.charCodeAt(1)-97),0>md&&(md=0),0>nd&&(nd=0),lm=28*md+nd); +Ze=0;-2>a.z[t]?Ze=1:-2==a.z[t]?Ze=2:-1==a.z[t]?Ze=3:1==a.z[t]?Ze=4:2==a.z[t]?Ze=5:2<a.z[t]&&(Ze=6);Bc=1;db[t]=Hs(mm);Bc*=126;db[t]=Cs(db[t],Hs(a.w[t]*Bc));Bc*=7;db[t]=Cs(db[t],Hs(Ze*Bc));Bc*=7;db[t]=Cs(db[t],Hs(lm*Bc));Bc*=783;db[t]=Cs(db[t],Hs(a.y[t]*Bc))}for(ne=0;!FF(a,Db,db);){Nr=!1;for(t=1;t<=a.s;++t)Db[t]!=ld[t]&&(ld[t]=Db[t],Nr=!0);if(Nr){for(t=1;t<=a.s;++t){db[t]=dh;for(wa=1;wa<=a.y[t];++wa)db[t]=Ls(db[t],mj[Db[a.F[t][wa]]])}ne=0}else if(0<ne){for(t=1;t<=a.s;++t)db[t]=dh;t=1;a:for(;t<=a.s- +1;++t)for(wa=t+1;wa<=a.s;++wa)if(Db[t]==Db[wa]){db[t]=kh;break a}}else{for(t=1;t<=a.s;++t){db[t]=dh;for(wa=1;wa<=a.y[t];++wa)Se=a.F[t][wa],db[t]=Ls(db[t],Hs(a.b[Se]*a.f[BF(a,t,Se)]))}ne=1}FF(a,Db,db);for(t=1;t<=a.s;++t)db[t]=Hs(ld[t]*a.s+Db[t])}for(t=1;t<=a.s;++t)ld[t]=Db[t];for(Ma=1;Ma<=a.s;++Ma)for(t=1;t<=a.s;++t)if(ld[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];ld[t]=ld[Ma];ld[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]=Db[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Db[a.G[t]],a.H[t]=Db[a.H[t]],a.G[t]>a.H[t]&&(Ld=a.G[t],a.G[t]=a.H[t],a.H[t]=Ld,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){km=jm= +a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<jm?(jm=a.G[wa],km=a.H[wa],Xb=wa):a.G[wa]==jm&&a.H[wa]<km&&(km=a.H[wa],Xb=wa);Ld=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Ld;Ld=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Ld;Ld=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Ld;Ld=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Ld;JG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=JG}wC(a);TE(a);LF(a,H);MF(a,w,H)}else{LF(a,H);a.f=v(I,q,-1,a.t+1,1);for(r=1;r<=a.t;++r)a.f[r]=a.r[r]}c=1;a.a=v(I,q,-1,a.s+1,1);yc=1;a.a[1]=1;for(ca=0;;){M=0;for(r=1;r<=a.y[c];++r)if(g=a.F[c][r],0<a.a[g]){if(!(a.a[g]> +a.a[c])&&g!=wb[c]){xc=!0;for(N=1;N<=ec;++N)if(o[N]==c&&n[N]==g||o[N]==g&&n[N]==c){xc=!1;break}xc&&(++ec,o[ec]=c,n[ec]=g)}}else m[++M]=g;if(0==M){if(yc==a.s)break;c=l[ca--]}else if(1==M)wb[m[1]]=c,c=m[1],a.a[c]=++yc;else{l[++ca]=c;e=0;for(r=1;r<=M;++r)if(h=BF(a,m[r],c),!H[h]){e=m[r];break}if(0==e)for(r=1;r<=M;++r)if(h=BF(a,m[r],c),2==a.f[h]||3==a.f[h]){e=m[r];break}0==e&&(e=m[1]);wb[e]=c;c=e;a.a[e]=++yc}}wb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);O=v(JF,k,-1,a.s+1,2);Hd=v(JF,k,-1,a.s+1,2);f=yc=ca=0; +for(r=1;r<=a.s;++r)if(1==a.a[r]){c=r;break}a:for(;;){0<f&&(wb[c]=f);b[++yc]=c;for(a.a[c]=0;;){M=e=0;V=a.s+1;r=1;b:for(;r<=a.y[c];++r){g=a.F[c][r];for(B=1;B<=ec;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.a[g]&&(++M,a.a[g]<V&&(e=g,V=a.a[g]))}if(0==e){if(0==ca)break a;Hd[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Id=v(I,q,-1,a.t+1,1);Jd=v(I,q,-1,a.s+1,1);if(a.k.Ib){var LG=wb,NK=ec,Qr,MG,fh,ue,Rr,Sr,Ka,nj,Tr;fh=v(I,q,-1,a.s+1,1);for(Ka=1;Ka<=a.s;++Ka)fh[b[Ka]]=Ka;Rr=v(JF, +k,-1,a.t+1,2);for(Ka=1;Ka<=a.s;++Ka)Qr=b[Ka],MG=LG[Qr],ue=BF(a,Qr,MG),0!=ue&&(OF(a,ue,fh,Id,H),Rr[ue]=!0);for(Ka=1;Ka<=a.t;++Ka)Rr[Ka]||OF(a,Ka,fh,Id,H);Ka=1;a:for(;Ka<=a.s;++Ka)if(!(2>a.y[Ka]||4<a.y[Ka])){Sr=Tr=0;for(nj=1;nj<=a.y[Ka];++nj){ue=BF(a,Ka,a.F[Ka][nj]);if(5==a.f[ue])continue a;1==a.r[ue]&&0!=PF(a,ue,Ka)&&++Tr;2==a.r[ue]&&(Sr=a.F[Ka][nj])}if(0!=Tr)if(0<Sr){var ga=a,OG=Ka,af=fh,Pc=Jd,gc=void 0,oj=void 0,Cc=void 0,ve=void 0,Dc=void 0,pm=void 0,qm=void 0,rm=void 0,Md=void 0,Qc=void 0,Rc=void 0, +Ur=void 0,pj=void 0,Nd=void 0,qj=void 0,we=void 0,rj=void 0,Vr=void 0,sj=void 0,xe=void 0,PG=void 0,bf=void 0,QG=void 0,Wr=void 0,tj=void 0,cf=void 0,Rc=1,oj=OG,gc=v(I,q,-1,ga.s+1,1);for(gc[1]=OG;;){Ur=!1;for(Qc=1;Qc<=ga.y[oj];++Qc)if(Cc=ga.F[oj][Qc],!(Cc==gc[1]||Cc==gc[Rc-1]))if(ve=BF(ga,oj,Cc),2==ga.r[ve]&&5!=ga.f[ve]){oj=gc[++Rc]=Cc;Ur=!0;break}if(!Ur)break}if(!(0==Rc%2||2>ga.y[gc[Rc]]||3<ga.y[gc[Rc]])){cf=gc[1];Dc=gc[~~((Rc+1)/2)];Md=gc[Rc];bf=xe=we=Nd=0;Wr=Vr=!1;for(Qc=1;Qc<=ga.y[cf];++Qc)Cc= +ga.F[cf][Qc],ve=BF(ga,cf,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==Nd?Nd=Cc:we=Cc);0<af[we]&&af[Nd]>af[we]&&(pm=Nd,Nd=we,we=pm);pj=Nd;0==Nd&&(pj=we,Vr=!0);for(Qc=1;Qc<=ga.y[Md];++Qc)Cc=ga.F[Md][Qc],ve=BF(ga,Md,Cc),1!=ga.r[ve]||5==ga.f[ve]||(0==xe?xe=Cc:bf=Cc);0<af[bf]&&af[xe]>af[bf]&&(pm=xe,xe=bf,bf=pm);sj=xe;0==xe&&(sj=bf,Wr=!0);qj=PF(ga,BF(ga,cf,Nd),cf);rj=PF(ga,BF(ga,cf,we),cf);PG=PF(ga,BF(ga,Md,xe),Md);QG=PF(ga,BF(ga,Md,bf),Md);1<(0>qj+rj?-(qj+rj):qj+rj)||0!=PG||0!=QG?qq(ga.k,"Bad stereoinfo on allene !"): +(qm=ga.I[gc[Rc-1]]-ga.I[Md],rm=ga.L[gc[Rc-1]]-ga.L[Md],tj=Math.sqrt(qm*qm+rm*rm),0.001>tj&&(tj=0.001),0<(ga.L[sj]-ga.L[gc[Rc-1]])*(qm/tj)-(ga.I[sj]-ga.I[gc[Rc-1]])*(rm/tj)?Pc[Dc]=1:Pc[Dc]=-1,Vr&&(Pc[Dc]*=-1),Wr&&(Pc[Dc]*=-1),pj==Nd&&0>qj&&(Pc[Dc]*=-1),pj==we&&0>rj&&(Pc[Dc]*=-1),af[pj]>af[sj]&&(Pc[Dc]*=-1))}}else b:{var qb=a,Wa=Ka,Xr=LG,RG=fh,SG=o,TG=n,OK=NK,sm=Jd,tm=void 0,Sc=void 0,Yr=void 0,gh=void 0,ya=void 0,hh=void 0,pd=void 0,uj=void 0,Od=void 0,Ob=void 0,da=void 0,ba=void 0,ye=void 0,um=void 0, +Tc=void 0,G=void 0,vm=void 0,ba=v(I,q,-1,4,1),um=v(I,q,-1,4,1),vj=void 0,Uc=void 0,wm=void 0,xm=void 0,Zr=void 0,wj=void 0,wj=-1;0<Xr[Wa]&&(ba[++wj]=Xr[Wa]);for(Uc=1;Uc<=OK;++Uc)SG[Uc]==Wa&&(ba[++wj]=TG[Uc]),TG[Uc]==Wa&&(ba[++wj]=SG[Uc]);for(Uc=wj+1;Uc<qb.y[Wa];++Uc){Zr=qb.s+1;wm=1;c:for(;wm<=qb.y[Wa];++wm){vj=qb.F[Wa][wm];for(xm=0;xm<Uc;++xm)if(vj==ba[xm])continue c;RG[vj]<Zr&&(Zr=RG[vj],ba[Uc]=vj)}}0==Xr[Wa]&&0<qb.w[Wa]?(ba[3]=ba[2],ba[2]=ba[1],ba[1]=ba[0],ba[0]=-1):0<qb.w[Wa]&&(ba[3]=ba[2],ba[2]= +ba[1],ba[1]=-1);for(ya=uj=hh=gh=vm=pd=Ob=0;4>ya;++ya)0>=ba[ya]||(tm=BF(qb,Wa,ba[ya]),um[ya]=PF(qb,tm,Wa),0<um[ya]?(++Ob,vm=ba[ya],hh=ba[ya]):0>um[ya]?(++pd,gh=ba[ya],hh=ba[ya]):uj=ba[ya]);Od=Ob+pd;G=v(I,q,-1,4,1);Tc=0;if(3==qb.y[Wa]){if(1==Ob&&1==pd||3==Od&&0<Ob&&0<pd){qq(qb.k,"Error in C3H stereospecification !");break b}ye=ba[0];1==Od?ye=hh:2==Od&&(ye=uj);da=zF(qb,Wa,ye,ba);G[0]=hh;G[1]=-1;G[2]=da[2];G[3]=da[1];0<Ob?Tc=1:Tc=-1}else if(4==qb.y[Wa])if(1==Od)da=zF(qb,Wa,hh,ba),G[0]=da[0],G[1]=da[3], +G[2]=da[2],G[3]=da[1],0<Ob?Tc=1:Tc=-1;else{ye=ba[0];1<uj&&(ye=uj);1==Ob?ye=vm:1==pd&&(ye=gh);da=zF(qb,Wa,ye,ba);Sc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)tm=BF(qb,Wa,da[ya]),Sc[ya]=PF(qb,tm,Wa);if(4==Od){if(0==Ob||0==pd){qq(qb.k,"Error in C4 stereospecification !");break b}if(1==Ob||1==pd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],Tc=Sc[0];else{for(ya=0;4>ya;++ya)-1==Sc[ya]&&(Sc[ya]=0);Od=2}}else if(3==Od)if(3==Ob||3==pd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],0<Ob?Tc=-1:Tc=1;else{1==Ob?Ob=Yr=1:pd= +Yr=-1;for(ya=0;4>ya;++ya)Sc[ya]==Yr&&(Sc[ya]=0);Od=2}if(2==Od)if(1==Ob&&1==pd)da[1]==gh?(da[1]=da[2],da[2]=da[3]):da[2]==gh&&(da[2]=da[3]),G[0]=vm,G[1]=gh,G[2]=da[2],G[3]=da[1],Tc=1;else{if(Sc[0]==Sc[1]||Sc[1]==Sc[2]){qq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Sc[0]?(G[0]=da[0],G[1]=da[2],G[2]=da[1],G[3]=da[3]):(G[0]=da[1],G[1]=da[3],G[2]=da[2],G[3]=da[0]);1<Ob?Tc=1:Tc=-1}}var jb=void 0;ba[0]==G[1]?(jb=G[0],G[0]=G[1],G[1]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[0]==G[2]?(jb=G[2],G[2]=G[0], +G[0]=jb,jb=G[1],G[1]=G[3],G[3]=jb):ba[0]==G[3]&&(jb=G[3],G[3]=G[0],G[0]=jb,jb=G[1],G[1]=G[2],G[2]=jb);ba[1]==G[2]?(jb=G[1],G[1]=G[2],G[2]=jb,jb=G[2],G[2]=G[3],G[3]=jb):ba[1]==G[3]&&(jb=G[1],G[1]=G[3],G[3]=jb,jb=G[2],G[2]=G[3],G[3]=jb);G[2]==ba[2]?sm[Wa]=1:G[2]==ba[3]?sm[Wa]=-1:qq(qb.k,"Error in stereoprocessing ! - t30");sm[Wa]*=Tc}}}hb=new hD;i=v(I,q,-1,a.s+1,1);for(r=1;r<=a.s;++r)i[b[r]]=r;for(r=1;r<=a.s;++r){c=b[r];O[c]&&bn(hb.a,ra);0<wb[r]&&QF(a,c,wb[c],hb,Id);var ih=w[c],Fb=void 0,xj=void 0, +jh=void 0,R=void 0,R=Nc,Fb=!1;0!=a.z[c]&&(Fb=!0);0!=Jd[c]&&(Fb=!0);jh=-1;for(xj=1;xj<=a.x;++xj)if(a.p[xj][0]==c){jh=a.p[xj][1];break}-1<jh&&(Fb=!0);a.k.Hb&&0<a.d[c]&&(Fb=!0,jh=1);switch(a.b[c]){case 2:R=Ab;break;case 3:ih?R="c":R=Eb;break;case 4:ih?(R=pf,0<a.w[c]&&(Fb=!0)):R=cc;break;case 5:ih?R="o":R=lc;break;case 7:ih?(R="p",0<a.w[c]&&(Fb=!0)):R=nc;break;case 8:ih?R=ig:R=Ac;break;case 13:ih?R=lg:R=Fc;Fb=!0;break;case 6:R=Gc;Fb=!0;break;case 9:R=Pb;break;case 10:R=Jb;break;case 11:R=Cb;break;case 12:R= +Vb;break;case 1:R=Tb;Fb=!0;break;case 19:R=oc;Fb=!0;break;case 20:R=pc;Fb=!0;break;case 21:R=qc;Fb=!0;break;case 22:R=rc;Fb=!0;break;case 18:Fb=!0,R=a.n[c],(E(R,ta)||E(R,Zc)||E(R,vb))&&(Fb=!1)}Fb&&(R=Oc+R,1==Jd[c]?R+=ub:-1==Jd[c]&&(R+="@@"),1==a.w[c]?R+=Tb:1<a.w[c]&&(R+=Tb+a.w[c]),0!=a.z[c]&&(0<a.z[c]?R+=ua:R+=za,1<Kj(a.z[c])&&(R+=Kj(a.z[c]))),-1<jh&&(R+=kb+jh),R+=Wc);bn(hb.a,R);for(B=1;B<=ec;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&QF(a,o[B],n[B],hb,Id),9<B&&bn(hb.a,"%"),cn(hb,j+ +(new T(B)).a);Hd[c]&&bn(hb.a,sa)}return Rn(hb.a)} +function RE(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)nC(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 SE(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]&&RE(a,c);0==a.y[d]&&RE(a,d)} +function KF(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=BF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&RE(a,c)}}}function HF(a){var b;b=a.b.length;a.F=Lr([b,7]);a.y=v(I,q,-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 MF(a,b,c){var d,e,f,g,i,h,l,m,o;a.f=v(I,q,-1,a.t+1,1);o=v(JF,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[BF(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:IF(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(JF,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 fE(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($C((a.I[b]+a.I[c])/2))),a.M[d]=L(K($C((a.L[b]+a.L[c])/2)))}function LF(a,b){var c;for(c=1;c<=a.t;++c)CE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function AE(a,b){var c;c=(MD(),fC)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} +function IF(a,b){return 2==a.r[b]?!0:!1}function CE(a,b,c){var d,e,f,g;g=1;a.a=v(I,q,-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 dF(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=Lr([b+5,2]),iD(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 dC(a){var b;a.x=0;a.q=0;oF(a);for(b=1;b<=a.s;++b)a.C=b,dF(a);a.C=0} +function QE(a){var b,c;b=v(cE,k,-1,4,1);dE(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 ZD(a,b){var c,d,e,f,g,i,h,l;c=v(cE,k,-1,4,1);dE(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;dE(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} +function mF(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 UE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&aD(c,Wc))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(va)&&(f=!0);-1<c.indexOf(mb)&&(f=!0);-1<c.indexOf(ja)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(kb);e=c.indexOf(Tb);g=Jj(c.indexOf(ua),c.indexOf(za));if(-1<d){i=tu(c,d+1);try{a.k.x=vB(i,10)}catch(h){if(h=Di(h),y(h,73))a.k.x=0;else throw h;}a.C=b;dF(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]=E(d,Eb)?3:E(d,Ab)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,Ac)?8:E(d,Pb)?9:E(d,Jb)?10:E(d,Cb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Fc)?13:E(d,Gc)?6:E(d,oc)?19:E(d,pc)?20:E(d,qc)?21:E(d,rc)?22:18;18==a.b[b]&&(a.n[b]=d);c+=ea;d=0;0<e&&(d=1,e=JC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=JC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=JC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=JC(c,g++);for(;45==e;)--d,e=JC(c,g++)}a.z[b]=d}}} +function iC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new PB(b);try{for(;b.j=IB(b,b.a),b.j<b.i;)d=WC(vB(LB(b),10)).a,c=e=WC(vB(LB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Di(f),y(f,73))$m(f);else throw f;}}function QF(a,b,c,d,e){b=BF(a,b,c);5!=a.f[b]&&IF(a,b)?bn(d.a,rb):3==a.r[b]?bn(d.a,ja):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),bn(d.a,e)):1==e[b]?bn(d.a,Va):-1==e[b]&&bn(d.a,Vc)} +function eF(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,qq(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:qq(a.k,"Stereomarking allowed only on single and double bonds!")} +function OF(a,b,c,d,e){var f,g,i,h,l,m,o,n,r;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=BF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=BF(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=BF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=BF(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,r=(a.L[m]-a.L[e])*h-(a.I[m]-a.I[e])*g,2>(0>=o?0-o:o)||2>(0>=r?0-r:r))qq(a.k,"Not unique E/Z geometry !");else{i=BF(a,b,e);f=BF(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=BF(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<r||0>o&&0>r?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function GF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=BF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(IF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function PF(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 TE(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=GF(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 gE(a){yF(this);this.k=a;this.x=this.t=this.s=0} +function 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NB(f);LB(g);LB(g);i=WC(vB(LB(g),10)).a; +for(e=1;e<=i;++e)c=WC(vB(LB(g),10)).a,this.z[c]=WC(vB(LB(g),10)).a}if(0==f.indexOf("M APO")){g=new NB(f);LB(g);LB(g);i=WC(vB(LB(g),10)).a;for(e=1;e<=i;++e)c=WC(vB(LB(g),10)).a,f=WC(vB(LB(g),10)).a,this.C=c,$(this,0),UE(this,this.s,oc+f),this.C=0}}KF(this);wC(this)}} +function vC(a,b){var c,d,e,f,g;gE.call(this,a);0==b.indexOf(ha)&&(b=b.substr(1,b.length-1));aD(b,ha)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new NB(b);d=WC(vB(LB(f),10)).a;e=WC(vB(LB(f),10)).a;for(c=1;c<=d;++c)g=LB(f),fF(this),UE(this,this.s,g),this.I[c]=(new VC(SC(LB(f)))).a,this.L[c]=-(new VC(SC(LB(f)))).a;for(c=1;c<=e;++c)if(kF(this),this.G[c]=WC(vB(LB(f),10)).a,this.H[c]=WC(vB(LB(f),10)).a,this.r[c]=WC(vB(LB(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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