diff options
Diffstat (limited to 'public/jsme_bak/1FF46909D749270FF381D41E1313C970.cache.html')
| -rw-r--r-- | public/jsme_bak/1FF46909D749270FF381D41E1313C970.cache.html | 598 |
1 files changed, 598 insertions, 0 deletions
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+f.k.b&&(ca=g,i=N,B=H,ca.n&&(kE(ca,!1),lE(ca,yE(ca,i,B,5,!0)))),106==f.k.b&&DE(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,(sz(),zz));for(i=1;i<=f.s;++i)0<f.a[i]&&(r=l[i],jE(g,r.c,r.d,r.b,r.a))}}}a.y||(a.mb?(Y(e,(sz(),xz)),Z(e,c-1,0,c-1,b-1)):(Y(e,Gz(nC)),Z(e,c-1,0,c-1,b-1),Y(e,nC),Z(e,c-2,0,c-2,b-1),Y(e,PD),Z(e,c-3,0,c-3,b-1)));a.Ab&&(d=~~((c-48)/2),Y(e,(sz(),Cz)),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 Tz(Ub,0,13),a.V=new JA(a.S),null!=a.ab&&(d=KA(a.V,a.ab),c=L(K(Math.round((c-d)/2))),b-=13,Y(e,(sz(),yz)),tE(e,a.S),uE(e,a.ab,c,b)));vE(a.Nb,a.bb,a.X,2*a.X+a.R)}} +function rE(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&&(kE(b,!1),lE(b,yE(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 EE(a){var b,c,d;if(a.lb){d=a.Kb.a;b=a.B.b;c=2*a.X+a.R;Y(d,nC);fA(d,0,0,b,c);a.mb?(Y(d,(sz(),xz)),c=13*(a.X+a.R),jE(d,c,0,b-c-1,2*a.X+a.R-1)):(Y(d,Gz(nC)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),Y(d,PD),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)iE(a,d,b,1),iE(a,d,b,2);a.b=c;vE(a.Nb,a.Kb,0,0)}} +function oE(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);nE(a,b,c+m-i,f,d-4-i-1,e,h)} +function FE(a,b){var c,d,e,f,g,i,h;sC(a);if(0==b.indexOf("$RXN")){a.Ab=!0;a.hb=!0;g=GE(b);h=new PB(b,g,!0);d=j;for(c=1;5>=c;++c)d=HE(h,g);c=XC(wB(On(d.substr(0,3)),10)).a;f=XC(wB(On(d.substr(3,3)),10)).a;HE(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=HE(h,g),null==i||E(i,"$MOL"));)e+=i+g;a.eb[++a.sb]=new IE(a,e)}cE(a,1,c,1);cE(a,c+1,c+f,3)}else{a.Ab=!1;a.Y=new IE(a,b);if(!a.Y||0==a.Y.s)return a.ib=!0,a.I="ERROR - problems in reading/processing MOL input",dC(a),!1;null!=a.f&&a.Y&&jC(a.Y,a.f,!0);null!=a.i&& +a.Y&&jC(a.Y,a.i,!1);g=JE(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 KE(a,a.Y,d)}a.d=1;a.Y=a.eb[a.d];cE(a,1,g,0)}dC(a);return!0} +function LE(a,b){var c,d,e,f,g,i,h,l;sC(a);c=f=0;l=new PB(b,"|>",!0);e=-1<b.indexOf(sb);i=1;g=IB(l);a.sb=0;for(d=1;d<=g;++d)if(h=MB(l),On(h),!E(h,bh))if(E(h,sb))++i,2==i?f=a.sb:3==i&&(c=a.sb+1);else{a.Y=new wC(a,h);if(0==a.Y.s)return yC(a,"ERROR - problems in reading/processing molecule !"),iB(),!1;++a.sb;a.d=a.sb;a.eb[a.sb]=a.Y}if(2==i)return yC(a,"ERROR - strange reaction - fixing !"),iB(),!1;if(3<i)return yC(a,"ERROR - strange reaction !"),iB(),!1;1<a.sb&&!e&&cC(a,pf);e&&!a.Ab&&cC(a,$f);!e&&a.Ab&& +cC(a,tf);e?(cE(a,1,f,1),cE(a,f+1,c-1,2),cE(a,c,a.sb,3)):cE(a,1,a.sb,0);dC(a);return!0}function rq(a,b){a.ib=!0;a.I=b} +function vq(a,b){var c,d;if(0==b)return!1;aE(a);c=a.b;a.b=b;if(300>=b)switch(a.lb=!0,a.jb=!0,b){case 102:oC(a);d=a.Z;d.a=d.b;d.b.c=null;ME(a.Cb);break;case 110:a.kb=!0;a.b=c;a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b?a.e&&(++a.sb,a.d=a.sb,a.e=!1):(a.ib=!0,a.I="No more undo");if(!(a.Z.a!=a.Z.b&&a.Z.a.b!=a.Z.b))break;NE(a,KD(a.Z));a.kb=!0;break;case 111:a.b=c;if(a.Z.a.c)a.e&&(++a.sb,a.d=a.sb,a.e=!1);else{a.ib=!0;a.I="No more redo";break}if(!a.Z.a.c)break;d=a.Z;if(!d.a.c)throw new zu("Cannot redo. Index is out of range."); +if(!d.a.c)throw new zu(Yb);d.a=d.a.c;NE(a,d.a.a);a.kb=!0;break;case 152:a.b=c;d=a.Cb;d.a<d.c-1?(++d.a,d=ut(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(rq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=cD(d),kC(a,d,!1),null!=a.qb&&RB(a.qb,null));break;case 151:a.b=c;d=a.Cb;0<d.a?(--d.a,d=ut(d,d.a)):d=null;null==d?(a.ib=!0,a.I=fc):(rq(a,bc+(a.Cb.a+1)+fa+a.Cb.c),d=cD(d),kC(a,d,!1),null!=a.qb&&RB(a.qb,null));break;case 101:a.Fb&&ED(a.Fb);a.Fb=new OE(1,a);a.b=c;break;case 107:!a.yb?a.yb=new PE(a):a.yb._b.c.$?QE(a.yb._b.c): +lC(a.yb);break;case 113:a.a&&ED(a.a);a.a=new OE(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,eC(a.Y),a.b=c);a.x=1;break;case 112:case 109:a.b=c;d=RE(a.Y);if(2==d){a.ib=!0;a.I="Copying the agent not possible !";break}d=v(dE,k,-1,4,1);eE(a.Y,d);a.kb=!0;a.Y=new UD(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;xC(a.Y);a.eb[++a.sb]=a.Y;a.d=a.sb;break;case 104:0<a.Y.C?(a.kb=!0,SE(a.Y,a.Y.C),a.Y.C=0,bE(a)):0<a.Y.D&&(a.kb=!0,TE(a.Y,a.Y.D), +a.Y.D=0,bE(a));UE(a.Y);break;case 213:a.b=c;if(!a.D){var e,f,g,i;i=new zA;for(d=a.F,e=0,f=d.length;e<f;++e)c=d[e],g=new rA(c),xA(i,g),g.c=c,My(g.d,a);Kx(a,i);a.D=i}yA(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&&(ED(a.n),a.n=null);0==a.Y.C&&(a.n=new OE(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,bE(a)),18==a.c&&(d=Tn((sq(),tq)._b.a.gb,Sg),VE(a.Y,a.Y.C,d),bE(a)),UE(a.Y))}dC(a);return!0} +function oq(a){var b,c,d;d=zC(a);c=j;if(a.Ab){var e,f,g;g=Mr([4,a.sb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.sb;++b)RE(a.eb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(WE(g[1][0],3)+WE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ka+XE(a.eb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ka+XE(a.eb[g[3][b]],d)}else 1<a.sb&&(a.Y=new YE(a,a.eb,a.sb)),c=XE(a.Y,d),1<a.sb&&(a.Y=a.eb[a.d]);return c} +function ZE(a,b,c,d){var e;e=c;var f=d,g,i;(g=$E(b),i=0!=(b.e&2),g||i)?(a.Ab?yA((!a.v&&(a.v=$B(a,!0)),a.v),a,e,f):yA((!a.u&&(a.u=$B(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=aF(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<=aC+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",dC(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=vq(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)SE(a.Y,a.Y.C),a.Y.C=0,bE(a);else{if(106==a.b)return!0;if(108==a.b)bF(a.Y,a.Y.C,0),bE(a);else if(157==a.b)bF(a.Y,a.Y.C,1),bE(a);else if(158==a.b)bF(a.Y,a.Y.C,-1),bE(a);else if(202==a.b||203==a.b||204==a.b||201==a.b||205==a.b)a.N=1,$(a.Y,0),a.Y.E=a.Y.C,205==a.b?(a.Y.u=1,a.Y.i[1]=a.Y.s,a.Y.i[0]=a.Y.C,a.Y.D=0):bE(a); +else if(206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(230==a.b)a.N=3,bE(a);else if(233<=a.b&&262>a.b)dF(a.Y,!1),bE(a),a.N=3;else if(107==a.b){if(a.yb.b)return!0;VE(a.Y,a.Y.C,Tn(a.yb.e._b.a.gb,Sg));bE(a)}else if(105==a.b)eF(a.Y);else if(300<a.b){if(a.c!=a.Y.b[a.Y.C]||18==a.c)a.Y.b[a.Y.C]=a.c,a.Y.z[a.Y.C]=0,a.Y.w[a.Y.C]=0,18==a.c&&(d=Tn((sq(),tq)._b.a.gb,Sg),1>d.length&&(d=Nc),VE(a.Y,a.Y.C,d)),bE(a)}else e=!1}else if(0<a.Y.C&&206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(0<a.Y.D)if(104==a.b)TE(a.Y, +a.Y.D),a.Y.D=0,bE(a);else if(106==a.b){d=a.Y;c=a.Y.D;if(0<d.a[d.G[c]]&&0<d.a[d.H[c]])rq(d.k,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.s;1<=b;--b)0<d.a[b]&&b>c&&(c=b);if(0==c)break;SE(d,c);d.a[c]=0}a.Y.D=0;bE(a)}else if(201==a.b)fF(a.Y,a.Y.D),bE(a);else if(202==a.b||205==a.b)1==a.Y.r[a.Y.D]&&0==a.Y.A[a.Y.D]?a.Y.r[a.Y.D]=2:(a.Y.r[a.Y.D]=1,a.Y.A[a.Y.D]=0),bE(a),a.Y.A[a.Y.D]=0;else if(203==a.b)a.Y.r[a.Y.D]=2,a.Y.A[a.Y.D]=0,bE(a);else if(204==a.b)a.Y.r[a.Y.D]=3,a.Y.A[a.Y.D]=0,bE(a); +else if(206<=a.b&&229>=a.b)a.N=2,cF(a.Y),bE(a);else if(107==a.b){if(!a.yb.b)return!0;d=Tn(a.yb.e._b.a.gb,Sg);a.Y.r[a.Y.D]=9;a.Y.e[a.Y.D]=d;bE(a)}else 105==a.b?(a.ib=!0,a.I="Only atoms may be marked !"):e=!1;else if(0==a.sb||a.nb){if(201>=a.b)return!1;++a.sb;a.d=a.sb;a.eb[a.sb]=new hE(a);a.Y=a.eb[a.sb];a.nb=!1;202<=a.b&&204>=a.b||205==a.b?(gF(a.Y),a.Y.t=0,a.Y.y[1]=0,a.Y.I[1]=c,a.Y.L[1]=d,a.Y.C=1,a.Y.E=1,a.N=1,$(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,cF(a.Y)):300<a.b?(gF(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=Tn((sq(),tq)._b.a.gb,Sg),1>d.length&&(d=Nc),VE(a.Y,1,d))):230==a.b?iC(a,null):233<=a.b&&262>a.b?(gF(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,dF(a.Y,!0)):iB();bE(a)}else e=!1;e&&(UE(a.Y),a.jb=!1,a.lb=!1,a.kb=!0,dC(a))}return e} +function hF(a,b,c,d){var e,f;if(a.y||!a.gb||$E(b))return!0;a.ib=!1;c-=a.X;d-=2*a.X;e=c-a.Lb;f=d-a.Mb;if(2==a.N||3==a.N||9==a.N)return!0;if(1==a.N){a:{b=a.Y;e=c;f=d;var g,i,h,l,m,o,n;b.C=0;b.I[0]=e;b.L[0]=f;g=iF(b,0);if(0<g&&205!=b.k.b)b.C=g,g!=b.E?(b.I[b.s]=b.I[g],b.L[b.s]=b.L[g]):(b.I[b.s]=b.K,b.L[b.s]=b.N);else if(205==b.k.b){b.D=0;g=b.i[b.u];l=b.i[b.u-1];i=b.I[g]-b.I[l];h=b.L[g]-b.L[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.I[l];n=f-b.L[l];l=-g/2+o*i+ +n*h;h=n*i-o*h;if(0>l)if(1<b.u)SE(b,b.s),--b.u,b.B=!1;else if(2==b.s)0>b.L[2]-b.L[1]&&0<f-b.L[1]?b.L[2]=b.L[1]+g/2:0<b.L[2]-b.L[1]&&0>f-b.L[1]&&(b.L[2]=b.L[1]-g/2),0>b.I[2]-b.I[1]&&0<e-b.I[1]?b.I[2]=b.I[1]+0.866*g:0<b.I[2]-b.I[1]&&0>e-b.I[1]&&(b.I[2]=b.I[1]-0.866*g);else{if(2==b.y[b.i[0]]&&(m=b.F[b.i[0]][1],m==b.i[1]&&(m=b.F[b.i[0]][2]),i=b.I[b.i[0]]-b.I[m],h=b.L[b.i[0]]-b.L[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.I[m],n=f-b.L[m],e=n*i-o*h,o=b.I[b.i[1]]-b.I[m],n=b.L[b.i[1]]-b.L[m],f=n*i- +o*h,0<e&&0>f||0>e&&0<f))e=b.t,b.C=b.i[0],$(b,0),TE(b,e),0<iF(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){rq(b.k,"You are too focused on chains, enough of it for now !");--b.u;break a}b.C=b.s;$(b,L(K(Math.round(h))));b.i[b.u]=b.s;0<iF(b,b.s)&&(b.B=!0)}}b.C=0;e=b.u;rq(b.k,e+j)}else i=e-b.I[b.E],h=f-b.L[b.E],g=Math.sqrt(i*i+h*h),1>g&&(g=1),b.I[b.s]=b.I[b.E]+25*(i/g),b.L[b.s]=b.L[b.E]+25*(h/g)}a.q=!0}else if(aF(b)||$E(b))$D(a.Y,e),a.N= +5;else if(0==a.Y.C&&0==a.Y.D){5!=a.N&&(e=f=0);b=a.Y;for(g=1;g<=b.s;++g)b.I[g]+=e,b.L[g]+=f;h=v(dE,k,-1,4,1);eE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.k.B.b-b.k.X&&0<h&&h<b.k.B.a-3*b.k.X))for(g=1;g<=b.s;++g)b.I[g]-=e,b.L[g]-=f;a.N=5}a.C=!1;aE(a);a.kb=!0;dC(a);a.Lb=c;a.Mb=d;return!0} +function jF(a,b,c,d){var e,f,g;if(!a.y&&!$E(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=((ND(),SD)?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&&RB(a.pb,F($C,k,76,[new T(a.d),new T(a.Y.C)]));break a}else if(0<a.eb[b].C||0<a.eb[b].D)a.eb[b].C= +0,a.eb[b].D=0,g=!0}if(g){for(b=a.d+1;b<=a.sb;++b)a.eb[b].C=0,a.eb[b].D=0;a.C=!1;aE(a);a.kb=!0;dC(a)}0!=f&&f!=a.d&&(a.d=f,a.Y=a.eb[a.d])}} +function kF(a){if(a.y)return!0;a.ib=!1;a.O=dh;if(1==a.N){if(205==a.b){var b=a.Y,c,d;b.B&&(c=iF(b,b.s),6>b.y[c]&&(lF(b),d=b.i[b.u-1],b.G[b.t]=c,b.H[b.t]=d,b.F[c][++b.y[c]]=d,b.F[d][++b.y[d]]=c),SE(b,b.s));b.B=!1;bE(a)}else a:{var b=a.Y,e,f;c=iF(b,b.s);if(0!=c){--b.s;for(f=1;f<b.t;++f)if(d=b.G[f],e=b.H[f],d==c&&e==b.E||d==b.E&&e==c){--b.t;--b.y[b.E];3>b.r[f]?(++b.r[f],b.A[f]=0):rq(b.k,"Maximum allowed bond order is 3 !");break a}6==b.y[c]?(--b.t,--b.y[b.E],rq(b.k,"Not possible connection !")):(b.H[b.t]= +c,b.F[c][++b.y[c]]=b.E,b.F[b.E][b.y[b.E]]=c,b.J[b.t]=L(K(aD((b.I[b.E]+b.I[c])/2))),b.M[b.t]=L(K(aD((b.L[b.E]+b.L[c])/2))))}}gE(a.Y);a.q&&(b=a.Z,b.a!=b.b&&b.a.b!=b.b&&(c=b.a.c,KD(b),b.a.c=c),bE(a),a.q=!1)}else 5==a.N&&(gE(a.Y),bE(a));0<a.N&&(a.C=!1,aE(a),a.kb=!0,UE(a.Y),mF(a.Y),dC(a),a.N=0,a.e=!1);if(SD&&(0!=a.Y.D||0!=a.Y.C))a.Y.D=0,a.Y.C=0,aE(a),a.kb=!0,dC(a);return!0}function aE(a){a.jb=!1;a.lb=!1;a.kb=!1} +function cC(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.zb=!1:-1<b.indexOf("rbutton")&&(a.zb=!0);-1<b.indexOf("nohydrogens")?a.Eb=!1:-1<b.indexOf("hydrogens")&&(a.Eb=!0);-1<b.indexOf("keephs")&&(a.M=!0);-1<b.indexOf("removehs")&&(a.M=!1);-1<b.indexOf("noquery")?a.xb=!1:-1<b.indexOf("query")&&(a.xb=!0);-1<b.indexOf(tf)?a.Ab=!1:-1<b.indexOf($f)&&(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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if(234==a.k.b)$(a,0),a.b[a.s]=4,a.C=a.s,a.k.vb&&bF(a,a.C,1),$(a,0),a.b[a.s]=5,a.r[a.t]=2,a.C=a.s-1,$(a,0),a.b[a.s]=5,a.k.vb?(a.r[a.t]=1,bF(a,a.s,-1)):a.r[a.t]=2,c=3;else if(235==a.k.b)$(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,r;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;$(a,0);e=a.I[a.s];g=a.L[a.s];SE(a,a.s);e=a.I[l]-e;g=a.L[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.s;++h)gF(a),a.b[a.s]=m.b[h],a.z[a.s]=m.z[h], 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e,f,g,i,h;e=a.F[b][1];f=a.F[b][2];g=a.I[f]-a.I[e];i=-(a.L[f]-a.L[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i?0-((a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i):(a.L[b]-a.L[e])*g+(a.I[b]-a.I[e])*i)?(g=a.I[b]-a.I[e],i=a.L[b]-a.L[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.I[e]+h*g-c*i,d[1]=a.L[e]+c*g+h*i):(g=(a.I[e]+a.I[f])/2,e=(a.L[e]+a.L[f])/2,g=a.I[b]-g,i=a.L[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.I[b]+ +c*g/h,d[1]=a.L[b]+c*i/h)} +function cF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r;l=-1;i=6;switch(a.k.b){case 206:i=3;break;case 207:i=4;break;case 208:case 221:case 223:i=5;break;case 210:case 209:i=6;break;case 211:i=7;break;case 212:i=8;break;case 229:i=9}f=6.283185307179586/i;h=625*a.k.A*a.k.A/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.C)if(2>a.y[a.C])FF(a,i,f,h);else if(!a.k.fb&&!a.k.Gb)l=a.C,$(a,0),a.C=a.s,FF(a,i,f,h);else{a.k.Gb=!1;if(209==a.k.b||221==a.k.b||223==a.k.b){rq(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)gF(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)gF(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)lF(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[CF(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[CF(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(aD((a.I[b]+a.I[e])/2))),a.M[c]=L(K(aD((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;lF(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(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/ +2)));a.M[a.t]=L(K(aD((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))}else 0<h[b]?(lF(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(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(aD((a.L[a.G[a.t]]+a.L[a.H[a.t]])/2)))):0<h[e]&&(lF(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(aD((a.I[a.G[a.t]]+a.I[a.H[a.t]])/2))),a.M[a.t]=L(K(aD((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]&&(SE(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&&EF(a,i);-1<l&&(a.C=l)} +function FF(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)gF(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 EF(a,b){var c,d;0==b&&(b=a.s);for(c=a.s;c>a.s-b;--c)d=iF(a,c),0!=d&&(a.I[c]+=6,a.L[c]+=6)} +function CF(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 GF(a,b,c){var d,e,f,g;e=dh;for(f=g=0;;){++g;for(d=1;d<=a.s;++d)if(Ls(c[d])){e=c[d];break}for(d=1;d<=a.s;++d)Ls(c[d])&&!zs(c[d],e)&&(e=c[d]);for(d=1;d<=a.s;++d)Fs(c[d],e)&&(b[d]=g,c[d]=dh,++f);if(f==a.s)break}return g==a.s} +function fE(a){var b,c,d;b=v(dE,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{eE(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;gE(a)}} +function eE(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 bF(a,b,c){var d;if(1==c)++a.z[b];else if(-1==c)--a.z[b];else switch(d=HF(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&&rq(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?rq(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?rq(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?rq(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:rq(a.k,"Charge change not possible on the halogen !");break;case 18:rq(a.k, +"Use X button to change charge on the X atom !")}} +function JE(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&&SE(a,c);fE(a);rq(a.k,"Smaller part(s) removed !");return 1} +function iF(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 mF(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];UE(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),UE(a));4==a.r[d]&&(a.r[d]=1)}} +function BF(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 xC(a){var b;IF(a);b=a.r.length;a.J=v(I,q,-1,b,1);a.M=v(I,q,-1,b,1);gE(a);UE(a)} +function gF(a){var b,c;++a.s;a.s>a.b.length-1&&(c=a.b.length+10,b=v(I,q,-1,c,1),jD(a.b,b,a.b.length),a.b=b,b=v(I,q,-1,c,1),jD(a.z,b,a.z.length),a.z=b,b=v(I,q,-1,c,1),jD(a.w,b,a.w.length),a.w=b,b=v(I,q,-1,c,1),jD(a.d,b,a.d.length),a.d=b,b=v(js,k,1,c,0),jD(a.c,b,a.c.length),a.c=b,b=v(js,k,1,c,0),jD(a.n,b,a.n.length),a.n=b,b=v(dE,k,-1,c,1),jD(a.I,b,a.I.length),a.I=b,b=v(dE,k,-1,c,1),jD(a.L,b,a.L.length),a.L=b,b=Mr([c,7]),jD(a.F,b,a.F.length),a.F=b,c=v(I,q,-1,c,1),jD(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 CE(a,b,c,d,e,f){var g;g=L(K(aD(a.I[b]-c/2)));f||(g-=d-c);a=L(K(aD(a.L[b]-~~(e/2))));return new ty(g-1-2,a-2,d+1+4,e+4)} +function lF(a){var b,c;++a.t;a.t>a.r.length-1&&(b=a.r.length+10,c=v(I,q,-1,b,1),jD(a.G,c,a.G.length),a.G=c,c=v(I,q,-1,b,1),jD(a.H,c,a.H.length),a.H=c,c=v(I,q,-1,b,1),jD(a.r,c,a.r.length),a.r=c,c=v(I,q,-1,b,1),jD(a.A,c,a.A.length),a.A=c,c=v(I,q,-1,b,1),jD(a.J,c,a.J.length),a.J=c,c=v(I,q,-1,b,1),jD(a.M,c,a.M.length),a.M=c,b=v(js,k,1,b,0),jD(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 XE(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+=(ND(),aa);i+="JME 2013-04-10 "+new xD+"\n \n";i+=WE(a.s,3)+WE(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+=oF(0.055999999999999994*(a.I[e]-c),10,4)+oF(0.055999999999999994*(g-a.L[e]),10,4)+oF(0,10,4);h=BE(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"+WE(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+=WE(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:JF(a,e)&&(g=2),c=WE(a.G[e],3)+WE(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=WE(a.H[e],3)+WE(a.G[e],3)),1==a.r[e]&&4==a.A[e]&&(d=6,c=WE(a.H[e],3)+WE(a.G[e],3)),i+=c+WE(g,3)+WE(d,3)+" 0 0 0\n"; +for(e=1;e<=a.s;++e)0!=a.z[e]&&(i+="M CHG 1"+WE(e,4)+WE(a.z[e],4)+aa);return i+"M END\n"} +function pF(a){var b,c,d,e,f,g,i,h,l,m,o,n,r,w,H,B,N,O,V,ca,M,gc,zc,Mf,wb,Id,Jd,Kd,hb,Ac;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(KF,k,-1,a.s+1,2);H=v(KF,k,-1,a.t+1,2);gc=0;if(0==a.s)return j;JE(a,!0);Mf=!0;for(h=1;h<=a.t;++h)if(9==a.r[h]){Mf=!1;break}if(a.k.r&&Mf){LF(a);mF(a);MF(a,H);NF(a,w,H);var Eb,md,Te,Xb,oe,nd,od,db,LG,Md,t,wa,km,lm,Pr,$e,Na,mm,nm,Dc,om;Eb=v(I,q,-1,a.s+1,1);md=v(I,q,-1,a.s+1,1);db=v(OF,k,-1,a.s+1,3);var Qr=a.s,pm, +fh,Rr,Zf,nj,ue,af;nj=v(OF,k,-1,Qr+2,3);ue=v(I,q,-1,100,1);af=5;Zf=0;ue[0]=3;nj[1]=lh;nj[2]=mh;Rr=2;if(!(3>Qr))for(;af<ue[Zf]*ue[Zf];){fh=0;for(pm=!0;pm&&fh<=Zf&&af>=ue[fh]*ue[fh];)0==af%ue[fh]?pm=!1:++fh;if(pm){nj[++Rr]=Is(af);if(Rr>=Qr)break;Zf<ue.length-1&&(++Zf,ue[Zf]=af)}af+=2}for(t=1;t<=a.s;++t){for(wa=nm=1;wa<=a.t;++wa)(a.G[wa]==t||a.H[wa]==t)&&(nm*=a.f[wa]);mm=a.b[t];18==mm&&(om=a.n[t],nd=om.charCodeAt(0)-65+1,od=0,1<om.length&&(od=om.charCodeAt(1)-97),0>nd&&(nd=0),0>od&&(od=0),mm=28*nd+od); +$e=0;-2>a.z[t]?$e=1:-2==a.z[t]?$e=2:-1==a.z[t]?$e=3:1==a.z[t]?$e=4:2==a.z[t]?$e=5:2<a.z[t]&&($e=6);Dc=1;db[t]=Is(nm);Dc*=126;db[t]=Ds(db[t],Is(a.w[t]*Dc));Dc*=7;db[t]=Ds(db[t],Is($e*Dc));Dc*=7;db[t]=Ds(db[t],Is(mm*Dc));Dc*=783;db[t]=Ds(db[t],Is(a.y[t]*Dc))}for(oe=0;!GF(a,Eb,db);){Pr=!1;for(t=1;t<=a.s;++t)Eb[t]!=md[t]&&(md[t]=Eb[t],Pr=!0);if(Pr){for(t=1;t<=a.s;++t){db[t]=eh;for(wa=1;wa<=a.y[t];++wa)db[t]=Ms(db[t],nj[Eb[a.F[t][wa]]])}oe=0}else if(0<oe){for(t=1;t<=a.s;++t)db[t]=eh;t=1;a:for(;t<=a.s- +1;++t)for(wa=t+1;wa<=a.s;++wa)if(Eb[t]==Eb[wa]){db[t]=lh;break a}}else{for(t=1;t<=a.s;++t){db[t]=eh;for(wa=1;wa<=a.y[t];++wa)Te=a.F[t][wa],db[t]=Ms(db[t],Is(a.b[Te]*a.f[CF(a,t,Te)]))}oe=1}GF(a,Eb,db);for(t=1;t<=a.s;++t)db[t]=Is(md[t]*a.s+Eb[t])}for(t=1;t<=a.s;++t)md[t]=Eb[t];for(Na=1;Na<=a.s;++Na)for(t=1;t<=a.s;++t)if(md[t]==Na){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[Na];a.z[t]=a.z[Na];a.I[t]=a.I[Na];a.L[t]=a.L[Na];a.y[t]=a.y[Na];a.b[Na]=a.b[0];a.z[Na]=a.z[0]; +a.I[Na]=a.I[0];a.L[Na]=a.L[0];a.y[Na]=a.y[0];md[t]=md[Na];md[Na]=Na;a.n[0]=a.n[t];a.n[t]=a.n[Na];a.n[Na]=a.n[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.c[0]=a.c[t];a.c[t]=a.c[Na];a.c[Na]=a.c[0];a.w[0]=a.w[t];a.w[t]=a.w[Na];a.w[Na]=a.w[0];break}for(t=1;t<=a.x;++t)a.p[t][0]=Eb[a.p[t][0]];for(t=1;t<=a.t;++t)a.G[t]=Eb[a.G[t]],a.H[t]=Eb[a.H[t]],a.G[t]>a.H[t]&&(Md=a.G[t],a.G[t]=a.H[t],a.H[t]=Md,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){lm=km= +a.s;Xb=0;for(wa=t;wa<=a.t;++wa)a.G[wa]<km?(km=a.G[wa],lm=a.H[wa],Xb=wa):a.G[wa]==km&&a.H[wa]<lm&&(lm=a.H[wa],Xb=wa);Md=a.G[t];a.G[t]=a.G[Xb];a.G[Xb]=Md;Md=a.H[t];a.H[t]=a.H[Xb];a.H[Xb]=Md;Md=a.r[t];a.r[t]=a.r[Xb];a.r[Xb]=Md;Md=a.A[t];a.A[t]=a.A[Xb];a.A[Xb]=Md;LG=a.e[t];a.e[t]=a.e[Xb];a.e[Xb]=LG}xC(a);UE(a);MF(a,H);NF(a,w,H)}else{MF(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);Ac=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]){zc=!0;for(N=1;N<=gc;++N)if(o[N]==c&&n[N]==g||o[N]==g&&n[N]==c){zc=!1;break}zc&&(++gc,o[gc]=c,n[gc]=g)}}else m[++M]=g;if(0==M){if(Ac==a.s)break;c=l[ca--]}else if(1==M)wb[m[1]]=c,c=m[1],a.a[c]=++Ac;else{l[++ca]=c;e=0;for(r=1;r<=M;++r)if(h=CF(a,m[r],c),!H[h]){e=m[r];break}if(0==e)for(r=1;r<=M;++r)if(h=CF(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]=++Ac}}wb=v(I,q,-1,a.s+1,1);b=v(I,q,-1,a.s+1,1);O=v(KF,k,-1,a.s+1,2);Id=v(KF,k,-1,a.s+1,2);f=Ac=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[++Ac]=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<=gc;++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;Id[c]=!0;c=l[ca--]}else break}f=c;c=e;1<M&&(l[++ca]=f,O[e]=!0)}Jd=v(I,q,-1,a.t+1,1);Kd=v(I,q,-1,a.s+1,1);if(a.k.Ib){var NG=wb,PK=gc,Sr,OG,gh,ve,Tr,Ur,La,oj,Vr;gh=v(I,q,-1,a.s+1,1);for(La=1;La<=a.s;++La)gh[b[La]]=La;Tr=v(KF, +k,-1,a.t+1,2);for(La=1;La<=a.s;++La)Sr=b[La],OG=NG[Sr],ve=CF(a,Sr,OG),0!=ve&&(PF(a,ve,gh,Jd,H),Tr[ve]=!0);for(La=1;La<=a.t;++La)Tr[La]||PF(a,La,gh,Jd,H);La=1;a:for(;La<=a.s;++La)if(!(2>a.y[La]||4<a.y[La])){Ur=Vr=0;for(oj=1;oj<=a.y[La];++oj){ve=CF(a,La,a.F[La][oj]);if(5==a.f[ve])continue a;1==a.r[ve]&&0!=QF(a,ve,La)&&++Vr;2==a.r[ve]&&(Ur=a.F[La][oj])}if(0!=Vr)if(0<Ur){var ga=a,QG=La,bf=gh,Qc=Kd,ic=void 0,pj=void 0,Ec=void 0,we=void 0,Fc=void 0,qm=void 0,rm=void 0,sm=void 0,Nd=void 0,Rc=void 0,Sc=void 0, +Wr=void 0,qj=void 0,Od=void 0,rj=void 0,xe=void 0,sj=void 0,Xr=void 0,tj=void 0,ye=void 0,RG=void 0,cf=void 0,SG=void 0,Yr=void 0,uj=void 0,df=void 0,Sc=1,pj=QG,ic=v(I,q,-1,ga.s+1,1);for(ic[1]=QG;;){Wr=!1;for(Rc=1;Rc<=ga.y[pj];++Rc)if(Ec=ga.F[pj][Rc],!(Ec==ic[1]||Ec==ic[Sc-1]))if(we=CF(ga,pj,Ec),2==ga.r[we]&&5!=ga.f[we]){pj=ic[++Sc]=Ec;Wr=!0;break}if(!Wr)break}if(!(0==Sc%2||2>ga.y[ic[Sc]]||3<ga.y[ic[Sc]])){df=ic[1];Fc=ic[~~((Sc+1)/2)];Nd=ic[Sc];cf=ye=xe=Od=0;Yr=Xr=!1;for(Rc=1;Rc<=ga.y[df];++Rc)Ec= +ga.F[df][Rc],we=CF(ga,df,Ec),1!=ga.r[we]||5==ga.f[we]||(0==Od?Od=Ec:xe=Ec);0<bf[xe]&&bf[Od]>bf[xe]&&(qm=Od,Od=xe,xe=qm);qj=Od;0==Od&&(qj=xe,Xr=!0);for(Rc=1;Rc<=ga.y[Nd];++Rc)Ec=ga.F[Nd][Rc],we=CF(ga,Nd,Ec),1!=ga.r[we]||5==ga.f[we]||(0==ye?ye=Ec:cf=Ec);0<bf[cf]&&bf[ye]>bf[cf]&&(qm=ye,ye=cf,cf=qm);tj=ye;0==ye&&(tj=cf,Yr=!0);rj=QF(ga,CF(ga,df,Od),df);sj=QF(ga,CF(ga,df,xe),df);RG=QF(ga,CF(ga,Nd,ye),Nd);SG=QF(ga,CF(ga,Nd,cf),Nd);1<(0>rj+sj?-(rj+sj):rj+sj)||0!=RG||0!=SG?rq(ga.k,"Bad stereoinfo on allene !"): +(rm=ga.I[ic[Sc-1]]-ga.I[Nd],sm=ga.L[ic[Sc-1]]-ga.L[Nd],uj=Math.sqrt(rm*rm+sm*sm),0.001>uj&&(uj=0.001),0<(ga.L[tj]-ga.L[ic[Sc-1]])*(rm/uj)-(ga.I[tj]-ga.I[ic[Sc-1]])*(sm/uj)?Qc[Fc]=1:Qc[Fc]=-1,Xr&&(Qc[Fc]*=-1),Yr&&(Qc[Fc]*=-1),qj==Od&&0>rj&&(Qc[Fc]*=-1),qj==xe&&0>sj&&(Qc[Fc]*=-1),bf[qj]>bf[tj]&&(Qc[Fc]*=-1))}}else b:{var qb=a,Wa=La,Zr=NG,TG=gh,UG=o,VG=n,QK=PK,tm=Kd,um=void 0,Tc=void 0,$r=void 0,hh=void 0,ya=void 0,ih=void 0,qd=void 0,vj=void 0,Pd=void 0,Pb=void 0,da=void 0,ba=void 0,ze=void 0,vm=void 0, +Uc=void 0,G=void 0,wm=void 0,ba=v(I,q,-1,4,1),vm=v(I,q,-1,4,1),wj=void 0,Vc=void 0,xm=void 0,ym=void 0,as=void 0,xj=void 0,xj=-1;0<Zr[Wa]&&(ba[++xj]=Zr[Wa]);for(Vc=1;Vc<=QK;++Vc)UG[Vc]==Wa&&(ba[++xj]=VG[Vc]),VG[Vc]==Wa&&(ba[++xj]=UG[Vc]);for(Vc=xj+1;Vc<qb.y[Wa];++Vc){as=qb.s+1;xm=1;c:for(;xm<=qb.y[Wa];++xm){wj=qb.F[Wa][xm];for(ym=0;ym<Vc;++ym)if(wj==ba[ym])continue c;TG[wj]<as&&(as=TG[wj],ba[Vc]=wj)}}0==Zr[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=vj=ih=hh=wm=qd=Pb=0;4>ya;++ya)0>=ba[ya]||(um=CF(qb,Wa,ba[ya]),vm[ya]=QF(qb,um,Wa),0<vm[ya]?(++Pb,wm=ba[ya],ih=ba[ya]):0>vm[ya]?(++qd,hh=ba[ya],ih=ba[ya]):vj=ba[ya]);Pd=Pb+qd;G=v(I,q,-1,4,1);Uc=0;if(3==qb.y[Wa]){if(1==Pb&&1==qd||3==Pd&&0<Pb&&0<qd){rq(qb.k,"Error in C3H stereospecification !");break b}ze=ba[0];1==Pd?ze=ih:2==Pd&&(ze=vj);da=AF(qb,Wa,ze,ba);G[0]=ih;G[1]=-1;G[2]=da[2];G[3]=da[1];0<Pb?Uc=1:Uc=-1}else if(4==qb.y[Wa])if(1==Pd)da=AF(qb,Wa,ih,ba),G[0]=da[0],G[1]=da[3], +G[2]=da[2],G[3]=da[1],0<Pb?Uc=1:Uc=-1;else{ze=ba[0];1<vj&&(ze=vj);1==Pb?ze=wm:1==qd&&(ze=hh);da=AF(qb,Wa,ze,ba);Tc=v(I,q,-1,4,1);for(ya=0;4>ya;++ya)um=CF(qb,Wa,da[ya]),Tc[ya]=QF(qb,um,Wa);if(4==Pd){if(0==Pb||0==qd){rq(qb.k,"Error in C4 stereospecification !");break b}if(1==Pb||1==qd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],Uc=Tc[0];else{for(ya=0;4>ya;++ya)-1==Tc[ya]&&(Tc[ya]=0);Pd=2}}else if(3==Pd)if(3==Pb||3==qd)G[0]=da[0],G[1]=da[3],G[2]=da[2],G[3]=da[1],0<Pb?Uc=-1:Uc=1;else{1==Pb?Pb=$r=1:qd= +$r=-1;for(ya=0;4>ya;++ya)Tc[ya]==$r&&(Tc[ya]=0);Pd=2}if(2==Pd)if(1==Pb&&1==qd)da[1]==hh?(da[1]=da[2],da[2]=da[3]):da[2]==hh&&(da[2]=da[3]),G[0]=wm,G[1]=hh,G[2]=da[2],G[3]=da[1],Uc=1;else{if(Tc[0]==Tc[1]||Tc[1]==Tc[2]){rq(qb.k,"Error in C4 stereospecification ! 2/0r");break b}0!=Tc[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<Pb?Uc=1:Uc=-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]?tm[Wa]=1:G[2]==ba[3]?tm[Wa]=-1:rq(qb.k,"Error in stereoprocessing ! - t30");tm[Wa]*=Uc}}}hb=new iD;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]&&cn(hb.a,ra);0<wb[r]&&RF(a,c,wb[c],hb,Jd);var jh=w[c],Gb=void 0,yj=void 0, +kh=void 0,R=void 0,R=Nc,Gb=!1;0!=a.z[c]&&(Gb=!0);0!=Kd[c]&&(Gb=!0);kh=-1;for(yj=1;yj<=a.x;++yj)if(a.p[yj][0]==c){kh=a.p[yj][1];break}-1<kh&&(Gb=!0);a.k.Hb&&0<a.d[c]&&(Gb=!0,kh=1);switch(a.b[c]){case 2:R=Ab;break;case 3:jh?R="c":R=Db;break;case 4:jh?(R=qf,0<a.w[c]&&(Gb=!0)):R=cc;break;case 5:jh?R="o":R=lc;break;case 7:jh?(R="p",0<a.w[c]&&(Gb=!0)):R=nc;break;case 8:jh?R=jg:R=yc;break;case 13:jh?R=mg:R=Cc;Gb=!0;break;case 6:R=Gc;Gb=!0;break;case 9:R=Ob;break;case 10:R=Jb;break;case 11:R=Cb;break;case 12:R= +Vb;break;case 1:R=Tb;Gb=!0;break;case 19:R=oc;Gb=!0;break;case 20:R=pc;Gb=!0;break;case 21:R=qc;Gb=!0;break;case 22:R=rc;Gb=!0;break;case 18:Gb=!0,R=a.n[c],(E(R,ta)||E(R,Zc)||E(R,vb))&&(Gb=!1)}Gb&&(R=Oc+R,1==Kd[c]?R+=ub:-1==Kd[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<Lj(a.z[c])&&(R+=Lj(a.z[c]))),-1<kh&&(R+=kb+kh),R+=Wc);cn(hb.a,R);for(B=1;B<=gc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&RF(a,o[B],n[B],hb,Jd),9<B&&cn(hb.a,"%"),dn(hb,j+ +(new T(B)).a);Id[c]&&cn(hb.a,sa)}return Sn(hb.a)} +function SE(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)oC(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 TE(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]&&SE(a,c);0==a.y[d]&&SE(a,d)} +function LF(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=CF(a,c,d);1==a.r[b]&&(0==a.A[b]||!a.k.Ib)&&SE(a,c)}}}function IF(a){var b;b=a.b.length;a.F=Mr([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 NF(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(KF,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[CF(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:JF(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(KF,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 gE(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(aD((a.I[b]+a.I[c])/2))),a.M[d]=L(K(aD((a.L[b]+a.L[c])/2)))}function MF(a,b){var c;for(c=1;c<=a.t;++c)DE(a,a.G[c],a.H[c])?b[c]=!1:b[c]=!0}function BE(a,b){var c;c=(ND(),gC)[a.b[b]];18==a.b[b]&&(c=a.n[b]);return c} +function JF(a,b){return 2==a.r[b]?!0:!1}function DE(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 eF(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=Mr([b+5,2]),jD(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 eC(a){var b;a.x=0;a.q=0;pF(a);for(b=1;b<=a.s;++b)a.C=b,eF(a);a.C=0} +function RE(a){var b,c;b=v(dE,k,-1,4,1);eE(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 $D(a,b){var c,d,e,f,g,i,h,l;c=v(dE,k,-1,4,1);eE(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;eE(a,c);for(g=1;g<=a.s;++g)a.I[g]+=d-c[0],a.L[g]+=e-c[1]} +function nF(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 VE(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&bD(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=Kj(c.indexOf(ua),c.indexOf(za));if(-1<d){i=uu(c,d+1);try{a.k.x=wB(i,10)}catch(h){if(h=Ei(h),y(h,73))a.k.x=0;else throw h;}a.C=b;eF(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,Db)?3:E(d,Ab)?2:E(d,cc)?4:E(d,lc)?5:E(d,nc)?7:E(d,yc)?8:E(d,Ob)?9:E(d,Jb)?10:E(d,Cb)?11:E(d,Vb)?12:E(d,Tb)?1:E(d,Cc)?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=KC(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.w[b]=d);d=0;if(0<g&&(e=KC(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=KC(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=KC(c,g++);for(;45==e;)--d,e=KC(c,g++)}a.z[b]=d}}} +function jC(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new QB(b);try{for(;b.j=JB(b,b.a),b.j<b.i;)d=XC(wB(MB(b),10)).a,c=e=XC(wB(MB(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Ei(f),y(f,73))an(f);else throw f;}}function RF(a,b,c,d,e){b=CF(a,b,c);5!=a.f[b]&&JF(a,b)?cn(d.a,rb):3==a.r[b]?cn(d.a,ja):9==a.r[b]?(e=tb,a=a.e[b],null!=a&&(e=a),cn(d.a,e)):1==e[b]?cn(d.a,Va):-1==e[b]&&cn(d.a,Pc)} +function fF(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,rq(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:rq(a.k,"Stereomarking allowed only on single and double bonds!")} +function PF(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=CF(a,e,m);0!=d[h]?b=m:1==a.r[h]&&5!=a.f[h]&&(b=m);0==b&&(h=CF(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=CF(a,f,o);1==a.r[h]&&5!=a.f[h]&&0==d[h]&&(m=o);0==m&&(h=CF(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))rq(a.k,"Not unique E/Z geometry !");else{i=CF(a,b,e);f=CF(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=CF(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 HF(a,b){var c,d,e;e=0;for(d=1;d<=a.y[b];++d)if(c=CF(a,b,a.F[b][d]),1==a.r[c])e+=1;else if(JF(a,c))e+=2;else if(3==a.r[c])e+=3;else if(9==a.r[c])return-1;return e}function QF(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 UE(a){var b;for(b=1;b<=a.s;++b){var c=a,d=b,e=void 0,e=HF(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 hE(a){zF(this);this.k=a;this.x=this.t=this.s=0} +function 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OB(f);MB(g);MB(g);i=XC(wB(MB(g),10)).a; +for(e=1;e<=i;++e)c=XC(wB(MB(g),10)).a,this.z[c]=XC(wB(MB(g),10)).a}if(0==f.indexOf("M APO")){g=new OB(f);MB(g);MB(g);i=XC(wB(MB(g),10)).a;for(e=1;e<=i;++e)c=XC(wB(MB(g),10)).a,f=XC(wB(MB(g),10)).a,this.C=c,$(this,0),VE(this,this.s,oc+f),this.C=0}}LF(this);xC(this)}} +function wC(a,b){var c,d,e,f,g;hE.call(this,a);0==b.indexOf(ha)&&(b=b.substr(1,b.length-1));bD(b,ha)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.s=0;else{try{f=new OB(b);d=XC(wB(MB(f),10)).a;e=XC(wB(MB(f),10)).a;for(c=1;c<=d;++c)g=MB(f),gF(this),VE(this,this.s,g),this.I[c]=(new WC(TC(MB(f)))).a,this.L[c]=-(new WC(TC(MB(f)))).a;for(c=1;c<=e;++c)if(lF(this),this.G[c]=XC(wB(MB(f),10)).a,this.H[c]=XC(wB(MB(f),10)).a,this.r[c]=XC(wB(MB(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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