diff options
Diffstat (limited to 'public/jsme/20B12D7884BFE17E1879B157A966B4D0.cache.html')
| -rw-r--r-- | public/jsme/20B12D7884BFE17E1879B157A966B4D0.cache.html | 631 |
1 files changed, 0 insertions, 631 deletions
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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,m,-1,9,1);n=y(I,m,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(oD(b,!1),pD(b,FD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} -function KD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,GC);PA(d,0,0,b,c);a.pb?(X(d,($z(),eA)),c=14*(a.Z+a.T),nD(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,pA(GC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,HC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)mD(a,d,b,1),mD(a,d,b,2);a.d=c;zD(a.Vb,a.Rb,0,0)}} -function sD(a,b,c,d,e){var f,g,j,h,n,o,q,r;n=~~(d/4);o=2+~~(n/2);g=2+n;r=c+~~(10*d/24);h=r+n;q=b+d;e?(j=2+b,f=o+b,g+=b):(f=q-o,j=q-2,g=q-g);Y(a,j,r,f,h);Y(a,g,r,f,h);j=~~(n/3);Y(a,f,r+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=q-f-o,h*=-1,e=-90);rD(a,b,c+o-j,f,d-4-j-1,e,h)} -function LD(a,b,c){var d,e,f,g,j,h;MD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=ND(b);b=new yC(b,j,!0);e=l;for(d=1;5>=d;++d)e=OD(b,j);d=PD(dC(Wn(e.substr(0,3)),10)).b;g=PD(dC(Wn(e.substr(3,3)),10)).b;OD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=OD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new QD(a,f)}eD(a,1,d,1);eD(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new QD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",bD(a),!1;null!=a.j&&a.$&&RD(a.$,a.j,!0);null!=a.k&& -a.$&&RD(a.$,a.k,!1);j=SD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new TD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];eD(a,1,j,0)}c&&bD(a);return!0}function Lq(a,b){a.lb=!0;a.K=b}function ED(a,b){100>b&&(!NC[b]&&(NC[b]=new 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Index is out of range.");if(!d.b.d)throw new cv(Yb); -d.b=d.b.d;UD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=Ut(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Lq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=WD(d),XD(a,d,!1,!0),null!=a.tb&&AC(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=Ut(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(Lq(a,dc+(a.Ib.b+1)+ca+a.Ib.d),d=WD(d),XD(a,d,!1,!0),null!=a.tb&&AC(a.tb,null));break;case 101:a.Mb&&YD(a.Mb);a.Mb=new ZD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new $D(a):a.Eb.hc.d.hb?aE(a.Eb.hc.d):bE(a.Eb);break;case 114:a.c&& -YD(a.c);a.c=new ZD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,cE(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=dE(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(fD,s,-1,4,1);gD(a.$,d);a.nb=!0;a.$=new TC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;eE(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,fE(a.$,a.$.E),a.$.E=0,cD(a)):0<a.$.F&&(a.nb=!0,gE(a.$,a.$.F),a.$.F=0,cD(a));hE(a.$);break;case 213:a.d= -c;if(!a.F){var e,f,g,j;j=new iB;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new aB(c),gB(j,g),g.d=c,tz(g.e,a);ry(a,j);a.F=j}hB(a.F,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(YD(a.p),a.p=null);0==a.$.E&&(a.p=new ZD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= -20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,cD(a)),18==a.e&&(d=$n((Mq(),Nq).hc.b.pb,Vg),iE(a.$,a.$.E,d),cD(a)),hE(a.$))}bD(a);return!0} -function Hq(a){var b,c,d;d=XC(a);c=l;if(a.Gb){var e,f,g;g=js([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)dE(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(jE(g[1][0],3)+jE(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+kE(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+kE(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new lE(a,a.gb,a.vb)),c=kE(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} -function mE(a,b,c,d){var e;e=c;var f=d,g,j;(g=nE(b),j=0!=(b.f&2),g||j)?(a.Gb?hB((!a.x&&(a.x=lD(a,!0)),a.x),a,e,f):hB((!a.w&&(a.w=lD(a,!1)),a.w),a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=oE(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){b=0;for(e=1;14>=e;++e)if(c<e*(a.Z+a.T)){b=e;break}c=0;for(e=1;e<=BD+2;++e)if(d<e*(a.Z+a.T)){c=e;break}if(0==b||0==c)return!1;d=100*c+b;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",bD(a), -!0;if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",bD(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=Pq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)fE(a.$,a.$.E),a.$.E=0,cD(a);else{if(106==a.d)return!0;if(108==a.d)pE(a.$,a.$.E,0),cD(a);else if(157==a.d)pE(a.$,a.$.E,1),cD(a);else if(158==a.d)pE(a.$,a.$.E,-1),cD(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= -1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):cD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(230==a.d)a.P=3,cD(a);else if(233<=a.d&&262>a.d)rE(a.$,!1),cD(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;iE(a.$,a.$.E,$n(a.Eb.f.hc.b.pb,Vg));a.$.n=!0;cD(a)}else if(105==a.d)sE(a.$),cD(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=$n((Mq(),Nq).hc.b.pb,Vg),1>d.length&&(d=Nc),iE(a.$,a.$.E, -d)),cD(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(0<a.$.F)if(104==a.d)gE(a.$,a.$.F),a.$.F=0,cD(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])Lq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;fE(d,c);d.b[c]=0}a.$.F=0;cD(a)}else if(201==a.d)tE(a.$,a.$.F),cD(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),cD(a),a.$.C[a.$.F]= -0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,cD(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,cD(a);else if(206<=a.d&&229>=a.d)a.P=2,qE(a.$),cD(a);else if(107==a.d){if(!a.Eb.c)return!0;d=$n(a.Eb.f.hc.b.pb,Vg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;cD(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new kD(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(uE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= -1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,qE(a.$)):300<a.d?(uE(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=$n((Mq(),Nq).hc.b.pb,Vg),1>d.length&&(d=Nc),iE(a.$,1,d))):230==a.d?vE(a,null,!0):233<=a.d&&262>a.d?(uE(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,rE(a.$,!0)):QB();cD(a)}else e=!1;e&&(hE(a.$),a.mb=!1,a.ob=!1,a.nb=!0,bD(a))}return e} -function wE(a,b,c,d){var e,f;if(a.A||!a.ib||nE(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,q,r;b.E=0;b.K[0]=e;b.N[0]=f;g=xE(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);q=e-b.K[n];r=f-b.N[n];n=-g/2+q*j+ -r*h;h=r*j-q*h;if(0>n)if(1<b.w)fE(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,q=e-b.K[o],r=f-b.N[o],e=r*j-q*h,q=b.K[b.j[1]]-b.K[o],r=b.N[b.j[1]]-b.N[o],f=r*j- -q*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),gE(b,e),0<xE(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){Lq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<xE(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;Lq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= -!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(oE(b)||nE(b))$C(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(fD,s,-1,4,1);gD(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;aD(a);a.nb=!0;bD(a);a.Tb=c;a.Ub=d;return!0} -function yE(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||nE(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,q=void 0,r=void 0,u=void 0,n=void 0,q=0,u=((EC(),MC)?350:170)+1,r=1;r<=e.v;++r)n=j-e.L[r],o=h-e.O[r],n=n*n+o*o,n<u&&(u=n,q=r);q*=-1;for(r=1;r<=e.u;++r)n=j-e.K[r],o=h-e.N[r],n=n*n+o*o,n<u&&(u=n,q=r);e=q;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;zE(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(zE(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= -0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;aD(a);a.nb=!0;bD(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} -function AE(a){if(a.A)return!0;a.jb&&(a.jb=!1,cD(a));a.lb=!1;a.Q=eh;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=xE(b,b.u),6>b.A[c]&&(BE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),fE(b,b.u));b.D=!1;cD(a)}else a:{var b=a.$,e,f;c=xE(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):Lq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],Lq(b.o,"Not possible connection !")): -(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(DD((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(DD((b.N[b.G]+b.N[c])/2))))}}iD(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,VD(b),b.b.d=c),cD(a),a.s=!1)}else 5==a.P&&(iD(a.$),cD(a));0<a.P&&(a.E=!1,aD(a),a.nb=!0,hE(a.$),CE(a.$),bD(a),a.P=0,a.i=!1);if(MC&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,aD(a),a.nb=!0,bD(a);return!0}function aD(a){a.mb=!1;a.ob=!1;a.nb=!1} -function zE(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,AC(a.sb,H(DE,s,126,[new T(a.f),new T(b)]))} -function EE(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Df)?a.Gb=!1:-1<b.indexOf(bg)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); 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2:c=y(fD,s,-1,2,1);PG(a,a.E,25*a.o.C,c);a.K[a.u]=c[0];a.N[a.u]=c[1];break;case 3:case 4:case 5:for(g=1;g<=a.A[a.E]&&!(c=a.H[a.E][g],e=a.K[a.E]-a.K[c],f=a.N[a.E]-a.N[c],j=Math.sqrt(e*e+f*f),0.001>j&&(j=0.001),a.K[a.u]=a.K[a.E]+25*a.o.C*e/j,a.N[a.u]=a.N[a.E]+25*a.o.C*f/j,0==xE(a,a.u)||g==a.A[a.E]);++g);break;default:--a.u;Lq(a.o,"Are you trying to draw an hedgehog ?");a.o.P=9;return}a.A[a.u]= -1;++a.A[a.E];BE(a);a.t[a.v]=1;203==a.o.d&&(a.t[a.v]=2);204==a.o.d&&(a.t[a.v]=3);a.I[a.v]=a.E;a.J[a.v]=a.u;201==a.o.d&&tE(a,a.v);a.H[a.u][1]=a.E;a.H[a.E][a.A[a.E]]=a.u;a.L[a.v]=O(N(DD((a.K[a.E]+a.K[a.u])/2)));a.O[a.v]=O(N(DD((a.N[a.E]+a.N[a.u])/2)));a.M=a.K[a.u];a.P=a.N[a.u]} -function rE(a,b){var c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- -2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&pE(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,pE(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= -a.u,Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=4;else if(260==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=4,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(261==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(241==a.o.d)Z(a,0),a.c[a.u]=5,a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=4;else if(243==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.E=a.u-1,Z(a,0),c=3;else if(238==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]= -3,a.q=!1,c=2;else if(249==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=2;else if(250==a.o.d)Z(a,0),a.t[a.v]=2,a.c[a.u]=5,c=1;else if(245==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.E=a.u,a.t[a.v]=3,Z(a,0),a.q=!1,c=3;else if(242==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.t[a.v]=3,a.c[a.u]=4,a.q=!1,c=2;else if(254==a.o.d)Z(a,0),a.c[a.u]=9,c=1;else if(255==a.o.d)Z(a,0),a.c[a.u]=10,c=1;else if(256==a.o.d)Z(a,0),a.c[a.u]=11,c=1;else if(257==a.o.d)Z(a,0),a.c[a.u]=12,c=1;else if(258==a.o.d)Z(a,0),a.c[a.u]=4, -c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,q,r,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];fE(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)uE(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], -a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)BE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];eE(a);a.E=c+d;Z(a,0);o=a.K[a.u];r=a.N[a.u];fE(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-r;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=r,q=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=q,a.N[h]=u,q=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=q,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];BE(a);a.I[a.v]=n;a.J[a.v]=c+d;eE(a);b&&(fE(a,n),hD(a))}c=4}QG(a,c);a.E=a.G;b&& -(a.E=0)} -function PG(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ -c*g/h,d[1]=a.N[b]+c*j/h)} -function qE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 210:case 209:j=6;break;case 211:j=7;break;case 212:j=8;break;case 229:j=9}f=6.283185307179586/j;h=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])RG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,RG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){Lq(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; -return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[OG(a,a.E,a.H[a.E][d])],2<d||1!=b){Lq(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(fD,s,-1,2,1);PG(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)uE(a),q=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=b[1]+h*(Math.cos(q)*e+Math.sin(q)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= -b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;q=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);r=a.K[b]+q*e-u*g;u=a.N[b]+u*e+q*g;for(d=1;d<=j;++d)uE(a),q=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=r+h*(Math.sin(q)*e-Math.cos(q)*g),a.N[a.u]=u+h*(Math.cos(q)*e+Math.sin(q)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= -a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)uE(a),q=f*(d-b),a.K[a.u]=a.M+h*Math.sin(q),a.N[a.u]=a.P+h*Math.cos(q)}b=j;h=0;for(f=1;f<=b;++f)BE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& -(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[OG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], -1<a.t[OG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,m,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(DD((a.K[b]+a.K[e])/2))),a.O[c]=O(N(DD((a.N[b]+a.N[e])/ -2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;BE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ -2)));a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(BE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(DD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(DD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< -h[f]&&(fE(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&QG(a,j);-1<n&&(a.E=n)} -function RG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)uE(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function QG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=xE(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} -function OG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function SG(a,b,c){var d,e,f,g;e=eh;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(mt(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)mt(c[d])&&!Os(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Us(c[d],e)&&(b[d]=g,c[d]=eh,++f);if(f==a.u)break}return g==a.u} -function hD(a){var b,c,d;b=y(fD,s,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{gD(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;iD(a)}} -function gD(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[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 pE(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=TG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&Lq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?Lq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?Lq(a.o,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?Lq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:Lq(a.o,"Charge change not possible on the halogen !");break;case 18:Lq(a.o, -"Use X button to change charge on the X atom !")}} -function SD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,m,-1,a.u+1,1);;){for(e=1;e<=a.u;++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.v;++e)c=a.I[e],d=a.J[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=y(I,m,-1,f+1,1);for(c=1;c<=a.u;++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.u;1<=c;--c)a.b[c]!=d&&fE(a,c);hD(a);Lq(a.o,"Smaller part(s) removed !");return 1} -function xE(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function CE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)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.B[b]=0;a.B[c]=0;++a.t[d];hE(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),hE(a));4==a.t[d]&&(a.t[d]=1)}} -function NG(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 eE(a){var b;UG(a);b=a.t.length;a.L=y(I,m,-1,b,1);a.O=y(I,m,-1,b,1);iD(a);hE(a)} -function uE(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,m,-1,c,1),hG(a.c,b,a.c.length),a.c=b,b=y(I,m,-1,c,1),hG(a.B,b,a.B.length),a.B=b,b=y(I,m,-1,c,1),hG(a.y,b,a.y.length),a.y=b,b=y(I,m,-1,c,1),hG(a.e,b,a.e.length),a.e=b,b=y(us,s,1,c,0),hG(a.d,b,a.d.length),a.d=b,b=y(us,s,1,c,0),hG(a.p,b,a.p.length),a.p=b,b=y(fD,s,-1,c,1),hG(a.K,b,a.K.length),a.K=b,b=y(fD,s,-1,c,1),hG(a.N,b,a.N.length),a.N=b,b=js([c,7]),hG(a.H,b,a.H.length),a.H=b,c=y(I,m,-1,c,1),hG(a.A,c,a.A.length),a.A=c);a.c[a.u]= -3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function ID(a,b,c,d,e,f,g){var j;j=O(N(DD(a.K[c]-d/2)));g||(j-=e-d);a=O(N(DD(a.N[c]-~~(f/2))));return new az(j-1-b,a-b,e+1+2*b,f+2*b)} -function BE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,m,-1,b,1),hG(a.I,c,a.I.length),a.I=c,c=y(I,m,-1,b,1),hG(a.J,c,a.J.length),a.J=c,c=y(I,m,-1,b,1),hG(a.t,c,a.t.length),a.t=c,c=y(I,m,-1,b,1),hG(a.C,c,a.C.length),a.C=c,c=y(I,m,-1,b,1),hG(a.L,c,a.L.length),a.L=c,c=y(I,m,-1,b,1),hG(a.O,c,a.O.length),a.O=c,b=y(us,s,1,b,0),hG(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} -function kE(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(EC(),aa);j+="JME 2013-10-12 "+new vG+"\n \n";j+=jE(a.u,3)+jE(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=HE(0.055999999999999994*(a.K[e]-c),10,4)+HE(0.055999999999999994*(g-a.N[e]),10,4)+HE(0,10,4);h=HD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+jE(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=jE(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:VG(a,e)&&(g=2),c=jE(a.I[e],3)+jE(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=jE(a.J[e],3)+jE(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=jE(a.J[e],3)+jE(a.I[e],3)),j+=c+jE(g,3)+jE(d,3)+" 0 0 0\n"; -for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+jE(e,4)+jE(a.B[e],4)+aa);return j+"M END\n"} -function JE(a){var b,c,d,e,f,g,j,h,n,o,q,r,u,v,D,E,J,R,sb,W,M,da,Gc,$f,Ab,Ld,Md,Nd,Wa,Hc;q=y(I,m,-1,a.u+10,1);r=y(I,m,-1,a.u+10,1);n=y(I,m,-1,a.u+1,1);o=y(I,m,-1,7,1);Ab=y(I,m,-1,a.u+1,1);v=y(WG,s,-1,a.u+1,2);D=y(WG,s,-1,a.v+1,2);da=0;if(0==a.u)return l;SD(a,!0);$f=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){$f=!1;break}if(a.o.t&&$f){XG(a);CE(a);YG(a,D);ZG(a,v,D);var Ib,sd,ef,cc,xe,td,ud,gb,dI,Td,w,ya,Cm,Dm,Xs,lf,Oa,Em,Fm,Kc,Gm;Ib=y(I,m,-1,a.u+1,1);sd=y(I,m,-1,a.u+1,1);gb=y($G,s,-1,a.u+1,3);var Ys=a.u,Hm, -qh,Zs,lg,yj,Ee,mf;yj=y($G,s,-1,Ys+2,3);Ee=y(I,m,-1,100,1);mf=5;lg=0;Ee[0]=3;yj[1]=gh;yj[2]=hh;Zs=2;if(!(3>Ys))for(;mf<Ee[lg]*Ee[lg];){qh=0;for(Hm=!0;Hm&&qh<=lg&&mf>=Ee[qh]*Ee[qh];)0==mf%Ee[qh]?Hm=!1:++qh;if(Hm){yj[++Zs]=jt(mf);if(Zs>=Ys)break;lg<Ee.length-1&&(++lg,Ee[lg]=mf)}mf+=2}for(w=1;w<=a.u;++w){for(ya=Fm=1;ya<=a.v;++ya)(a.I[ya]==w||a.J[ya]==w)&&(Fm*=a.i[ya]);Em=a.c[w];18==Em&&(Gm=a.p[w],td=Gm.charCodeAt(0)-65+1,ud=0,1<Gm.length&&(ud=Gm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Em=28*td+ud); -lf=0;-2>a.B[w]?lf=1:-2==a.B[w]?lf=2:-1==a.B[w]?lf=3:1==a.B[w]?lf=4:2==a.B[w]?lf=5:2<a.B[w]&&(lf=6);Kc=1;gb[w]=jt(Fm);Kc*=126;gb[w]=Ss(gb[w],jt(a.y[w]*Kc));Kc*=7;gb[w]=Ss(gb[w],jt(lf*Kc));Kc*=7;gb[w]=Ss(gb[w],jt(Em*Kc));Kc*=783;gb[w]=Ss(gb[w],jt(a.A[w]*Kc))}for(xe=0;!SG(a,Ib,gb);){Xs=!1;for(w=1;w<=a.u;++w)Ib[w]!=sd[w]&&(sd[w]=Ib[w],Xs=!0);if(Xs){for(w=1;w<=a.u;++w){gb[w]=fh;for(ya=1;ya<=a.A[w];++ya)gb[w]=nt(gb[w],yj[Ib[a.H[w][ya]]])}xe=0}else if(0<xe){for(w=1;w<=a.u;++w)gb[w]=fh;w=1;a:for(;w<=a.u- -1;++w)for(ya=w+1;ya<=a.u;++ya)if(Ib[w]==Ib[ya]){gb[w]=gh;break a}}else{for(w=1;w<=a.u;++w){gb[w]=fh;for(ya=1;ya<=a.A[w];++ya)ef=a.H[w][ya],gb[w]=nt(gb[w],jt(a.c[ef]*a.i[OG(a,w,ef)]))}xe=1}SG(a,Ib,gb);for(w=1;w<=a.u;++w)gb[w]=jt(sd[w]*a.u+Ib[w])}for(w=1;w<=a.u;++w)sd[w]=Ib[w];for(Oa=1;Oa<=a.u;++Oa)for(w=1;w<=a.u;++w)if(sd[w]==Oa){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Oa];a.B[w]=a.B[Oa];a.K[w]=a.K[Oa];a.N[w]=a.N[Oa];a.A[w]=a.A[Oa];a.c[Oa]=a.c[0];a.B[Oa]=a.B[0]; -a.K[Oa]=a.K[0];a.N[Oa]=a.N[0];a.A[Oa]=a.A[0];sd[w]=sd[Oa];sd[Oa]=Oa;a.p[0]=a.p[w];a.p[w]=a.p[Oa];a.p[Oa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Oa];a.e[Oa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Oa];a.d[Oa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Oa];a.y[Oa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Ib[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Ib[a.I[w]],a.J[w]=Ib[a.J[w]],a.I[w]>a.J[w]&&(Td=a.I[w],a.I[w]=a.J[w],a.J[w]=Td,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){Dm=Cm= -a.u;cc=0;for(ya=w;ya<=a.v;++ya)a.I[ya]<Cm?(Cm=a.I[ya],Dm=a.J[ya],cc=ya):a.I[ya]==Cm&&a.J[ya]<Dm&&(Dm=a.J[ya],cc=ya);Td=a.I[w];a.I[w]=a.I[cc];a.I[cc]=Td;Td=a.J[w];a.J[w]=a.J[cc];a.J[cc]=Td;Td=a.t[w];a.t[w]=a.t[cc];a.t[cc]=Td;Td=a.C[w];a.C[w]=a.C[cc];a.C[cc]=Td;dI=a.f[w];a.f[w]=a.f[cc];a.f[cc]=dI}eE(a);hE(a);YG(a,D);ZG(a,v,D)}else{YG(a,D);a.i=y(I,m,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,m,-1,a.u+1,1);Hc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=Ab[c]){Gc=!0;for(J=1;J<=da;++J)if(q[J]==c&&r[J]==g||q[J]==g&&r[J]==c){Gc=!1;break}Gc&&(++da,q[da]=c,r[da]=g)}}else o[++M]=g;if(0==M){if(Hc==a.u)break;c=n[W--]}else if(1==M)Ab[o[1]]=c,c=o[1],a.b[c]=++Hc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=OG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=OG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.b[e]=++Hc}}Ab=y(I,m,-1,a.u+1,1);b=y(I,m,-1,a.u+1,1);R=y(WG,s,-1,a.u+1,2);Ld=y(WG,s,-1,a.u+1,2);f=Hc=W=0;for(u= -1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Hc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=da;++E)if(q[E]==g&&r[E]==c||q[E]==c&&r[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Ld[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Md=y(I,m,-1,a.v+1,1);Nd=y(I,m,-1,a.u+1,1);if(a.o.Pb){var fI=Ab,qM=da,$s,gI,rh,Fe,at,bt,Ma,zj,ct;rh=y(I,m,-1,a.u+1,1);for(Ma=1;Ma<=a.u;++Ma)rh[b[Ma]]=Ma;at=y(WG,s,-1, -a.v+1,2);for(Ma=1;Ma<=a.u;++Ma)$s=b[Ma],gI=fI[$s],Fe=OG(a,$s,gI),0!=Fe&&(aH(a,Fe,rh,Md,D),at[Fe]=!0);for(Ma=1;Ma<=a.v;++Ma)at[Ma]||aH(a,Ma,rh,Md,D);Ma=1;a:for(;Ma<=a.u;++Ma)if(!(2>a.A[Ma]||4<a.A[Ma])){bt=ct=0;for(zj=1;zj<=a.A[Ma];++zj){Fe=OG(a,Ma,a.H[Ma][zj]);if(5==a.i[Fe])continue a;1==a.t[Fe]&&0!=bH(a,Fe,Ma)&&++ct;2==a.t[Fe]&&(bt=a.H[Ma][zj])}if(0!=ct)if(0<bt){var ja=a,iI=Ma,nf=rh,Wc=Nd,rc=void 0,Aj=void 0,Lc=void 0,Ge=void 0,Mc=void 0,Im=void 0,Jm=void 0,Km=void 0,Ud=void 0,Xc=void 0,Yc=void 0, -dt=void 0,Bj=void 0,Vd=void 0,Cj=void 0,He=void 0,Dj=void 0,et=void 0,Ej=void 0,Ie=void 0,jI=void 0,of=void 0,kI=void 0,ft=void 0,Fj=void 0,pf=void 0,Yc=1,Aj=iI,rc=y(I,m,-1,ja.u+1,1);for(rc[1]=iI;;){dt=!1;for(Xc=1;Xc<=ja.A[Aj];++Xc)if(Lc=ja.H[Aj][Xc],!(Lc==rc[1]||Lc==rc[Yc-1]))if(Ge=OG(ja,Aj,Lc),2==ja.t[Ge]&&5!=ja.i[Ge]){Aj=rc[++Yc]=Lc;dt=!0;break}if(!dt)break}if(!(0==Yc%2||2>ja.A[rc[Yc]]||3<ja.A[rc[Yc]])){pf=rc[1];Mc=rc[~~((Yc+1)/2)];Ud=rc[Yc];of=Ie=He=Vd=0;ft=et=!1;for(Xc=1;Xc<=ja.A[pf];++Xc)Lc= -ja.H[pf][Xc],Ge=OG(ja,pf,Lc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Vd?Vd=Lc:He=Lc);0<nf[He]&&nf[Vd]>nf[He]&&(Im=Vd,Vd=He,He=Im);Bj=Vd;0==Vd&&(Bj=He,et=!0);for(Xc=1;Xc<=ja.A[Ud];++Xc)Lc=ja.H[Ud][Xc],Ge=OG(ja,Ud,Lc),1!=ja.t[Ge]||5==ja.i[Ge]||(0==Ie?Ie=Lc:of=Lc);0<nf[of]&&nf[Ie]>nf[of]&&(Im=Ie,Ie=of,of=Im);Ej=Ie;0==Ie&&(Ej=of,ft=!0);Cj=bH(ja,OG(ja,pf,Vd),pf);Dj=bH(ja,OG(ja,pf,He),pf);jI=bH(ja,OG(ja,Ud,Ie),Ud);kI=bH(ja,OG(ja,Ud,of),Ud);1<(0>Cj+Dj?-(Cj+Dj):Cj+Dj)||0!=jI||0!=kI?Lq(ja.o,"Bad stereoinfo on allene !"): -(Jm=ja.K[rc[Yc-1]]-ja.K[Ud],Km=ja.N[rc[Yc-1]]-ja.N[Ud],Fj=Math.sqrt(Jm*Jm+Km*Km),0.001>Fj&&(Fj=0.001),0<(ja.N[Ej]-ja.N[rc[Yc-1]])*(Jm/Fj)-(ja.K[Ej]-ja.K[rc[Yc-1]])*(Km/Fj)?Wc[Mc]=1:Wc[Mc]=-1,et&&(Wc[Mc]*=-1),ft&&(Wc[Mc]*=-1),Bj==Vd&&0>Cj&&(Wc[Mc]*=-1),Bj==He&&0>Dj&&(Wc[Mc]*=-1),nf[Bj]>nf[Ej]&&(Wc[Mc]*=-1))}}else b:{var ub=a,Za=Ma,gt=fI,lI=rh,mI=q,nI=r,rM=qM,Lm=Nd,Mm=void 0,Zc=void 0,ht=void 0,sh=void 0,Ca=void 0,th=void 0,wd=void 0,Gj=void 0,Wd=void 0,Qb=void 0,ga=void 0,fa=void 0,Je=void 0,Nm=void 0, -$c=void 0,K=void 0,Om=void 0,fa=y(I,m,-1,4,1),Nm=y(I,m,-1,4,1),Hj=void 0,ad=void 0,Pm=void 0,Qm=void 0,it=void 0,Ij=void 0,Ij=-1;0<gt[Za]&&(fa[++Ij]=gt[Za]);for(ad=1;ad<=rM;++ad)mI[ad]==Za&&(fa[++Ij]=nI[ad]),nI[ad]==Za&&(fa[++Ij]=mI[ad]);for(ad=Ij+1;ad<ub.A[Za];++ad){it=ub.u+1;Pm=1;c:for(;Pm<=ub.A[Za];++Pm){Hj=ub.H[Za][Pm];for(Qm=0;Qm<ad;++Qm)if(Hj==fa[Qm])continue c;lI[Hj]<it&&(it=lI[Hj],fa[ad]=Hj)}}0==gt[Za]&&0<ub.y[Za]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[Za]&&(fa[3]=fa[2],fa[2]= -fa[1],fa[1]=-1);for(Ca=Gj=th=sh=Om=wd=Qb=0;4>Ca;++Ca)0>=fa[Ca]||(Mm=OG(ub,Za,fa[Ca]),Nm[Ca]=bH(ub,Mm,Za),0<Nm[Ca]?(++Qb,Om=fa[Ca],th=fa[Ca]):0>Nm[Ca]?(++wd,sh=fa[Ca],th=fa[Ca]):Gj=fa[Ca]);Wd=Qb+wd;K=y(I,m,-1,4,1);$c=0;if(3==ub.A[Za]){if(1==Qb&&1==wd||3==Wd&&0<Qb&&0<wd){Lq(ub.o,"Error in C3H stereospecification !");break b}Je=fa[0];1==Wd?Je=th:2==Wd&&(Je=Gj);ga=MG(ub,Za,Je,fa);K[0]=th;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Qb?$c=1:$c=-1}else if(4==ub.A[Za])if(1==Wd)ga=MG(ub,Za,th,fa),K[0]=ga[0],K[1]=ga[3], -K[2]=ga[2],K[3]=ga[1],0<Qb?$c=1:$c=-1;else{Je=fa[0];1<Gj&&(Je=Gj);1==Qb?Je=Om:1==wd&&(Je=sh);ga=MG(ub,Za,Je,fa);Zc=y(I,m,-1,4,1);for(Ca=0;4>Ca;++Ca)Mm=OG(ub,Za,ga[Ca]),Zc[Ca]=bH(ub,Mm,Za);if(4==Wd){if(0==Qb||0==wd){Lq(ub.o,"Error in C4 stereospecification !");break b}if(1==Qb||1==wd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],$c=Zc[0];else{for(Ca=0;4>Ca;++Ca)-1==Zc[Ca]&&(Zc[Ca]=0);Wd=2}}else if(3==Wd)if(3==Qb||3==wd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Qb?$c=-1:$c=1;else{1==Qb?Qb=ht=1:wd= -ht=-1;for(Ca=0;4>Ca;++Ca)Zc[Ca]==ht&&(Zc[Ca]=0);Wd=2}if(2==Wd)if(1==Qb&&1==wd)ga[1]==sh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==sh&&(ga[2]=ga[3]),K[0]=Om,K[1]=sh,K[2]=ga[2],K[3]=ga[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){Lq(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Qb?$c=1:$c=-1}}var ob=void 0;fa[0]==K[1]?(ob=K[0],K[0]=K[1],K[1]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[0]==K[2]?(ob=K[2],K[2]=K[0], -K[0]=ob,ob=K[1],K[1]=K[3],K[3]=ob):fa[0]==K[3]&&(ob=K[3],K[3]=K[0],K[0]=ob,ob=K[1],K[1]=K[2],K[2]=ob);fa[1]==K[2]?(ob=K[1],K[1]=K[2],K[2]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[1]==K[3]&&(ob=K[1],K[1]=K[3],K[3]=ob,ob=K[2],K[2]=K[3],K[3]=ob);K[2]==fa[2]?Lm[Za]=1:K[2]==fa[3]?Lm[Za]=-1:Lq(ub.o,"Error in stereoprocessing ! - t30");Lm[Za]*=$c}}}Wa=new gG;j=y(I,m,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Wa.b.b+=ua);0<Ab[u]&&cH(a,c,Ab[c],Wa,Md);var uh=v[c],Kb=void 0,Jj=void 0, -vh=void 0,U=void 0,U=Nc,Kb=!1;0!=a.B[c]&&(Kb=!0);0!=Nd[c]&&(Kb=!0);vh=-1;for(Jj=1;Jj<=a.z;++Jj)if(a.r[Jj][0]==c){vh=a.r[Jj][1];break}-1<vh&&(Kb=!0);a.o.Ob&&0<a.e[c]&&(Kb=!0,vh=1);switch(a.c[c]){case 2:U=Bb;break;case 3:uh?U="c":U=Eb;break;case 4:uh?(U=zf,0<a.y[c]&&(Kb=!0)):U=ec;break;case 5:uh?U="o":U=lc;break;case 7:uh?(U="p",0<a.y[c]&&(Kb=!0)):U=nc;break;case 8:uh?U=mg:U=zc;break;case 13:uh?U=pg:U=Bc;Kb=!0;break;case 6:U=Cc;Kb=!0;break;case 9:U=Pb;break;case 10:U=Jb;break;case 11:U=Db;break;case 12:U= -Wb;break;case 1:U=Ub;Kb=!0;break;case 19:U=oc;Kb=!0;break;case 20:U=pc;Kb=!0;break;case 21:U=qc;Kb=!0;break;case 22:U=sc;Kb=!0;break;case 18:Kb=!0,U=a.p[c],(G(U,wa)||G(U,Uc)||G(U,wb))&&(Kb=!1)}Kb&&(U=Oc+U,1==Nd[c]?U+=vb:-1==Nd[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=xa:U+=Ba,1<Qj(a.B[c])&&(U+=Qj(a.B[c]))),-1<vh&&(U+=lb+vh),U+=Rc);nn(Wa.b,U);for(E=1;E<=da;++E)if(q[E]==c||r[E]==c)d=r[E],d==c&&(d=q[E]),j[c]<j[d]&&cH(a,q[E],r[E],Wa,Md),9<E&&(Wa.b.b+="%"),mn(Wa,l+ -(new T(E)).b);Ld[c]&&(Wa.b.b+=va)}return Wa.b.b}function IE(a){a=new TC(a);eE(a);return a} -function fE(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)jD(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], -c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} -function gE(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&fE(a,c);0==a.A[d]&&fE(a,d)} -function XG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=OG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&fE(a,c)}}}function UG(a){var b;b=a.c.length;a.H=js([b,7]);a.A=y(I,m,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} -function ZG(a,b,c){var d,e,f,g,j,h,n,o,q;a.i=y(I,m,-1,a.v+1,1);q=y(WG,s,-1,a.u+1,2);for(h=1;h<=a.u;++h){q[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[OG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:q[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?q[h]=!1:q[h]=!0}}if(a.n){var r;d=y(WG,s,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= -a.I[h];g=a.J[h];e=y(WG,s,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(r=!1;;){for(n=1;n<=a.u;++n){r=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(r=e[j]=!0)}if(r)break}if(!r)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:VG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], -g=a.J[j],q[f]&&q[g])){d=y(WG,s,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&q[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&q[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&q[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function iD(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(DD((a.K[b]+a.K[c])/2))),a.O[d]=O(N(DD((a.N[b]+a.N[c])/2)))}function YG(a,b){var c;for(c=1;c<=a.v;++c)JD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} -function HD(a,b){var c;c=(EC(),KC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function VG(a,b){return 2==a.t[b]?!0:!1}function JD(a,b,c){var d,e,f,g;g=1;a.b=y(I,m,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function sE(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=js([b+5,2]),hG(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function cE(a){var b;a.z=0;a.s=0;JE(a);for(b=1;b<=a.u;++b)a.E=b,sE(a);a.E=0} -function dE(a){var b,c;b=y(fD,s,-1,4,1);gD(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function $C(a,b){var c,d,e,f,g,j,h,n;c=y(fD,s,-1,4,1);gD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;gD(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} -function FE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} -function iE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Oc)&&aG(c,Rc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Pj(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Xn(c,d+1);try{a.o.z=dC(j,10)}catch(h){if(h=Ki(h),A(h,123))a.o.z=0;else throw h;}a.E=b;sE(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=G(d,Eb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,lc)?5:G(d,nc)?7:G(d,zc)?8:G(d,Pb)?9:G(d,Jb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Bc)?13:G(d,Cc)?6:G(d,oc)?19:G(d,pc)?20:G(d,qc)?21:G(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=$F(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=$F(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=$F(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=$F(c,g++);for(;45==e;)--d,e=$F(c,g++)}a.B[b]=d}}} -function RD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new zC(b);try{for(;b.k=sC(b,b.b),b.k<b.j;)d=PD(dC(vC(b),10)).b,c=e=PD(dC(vC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ki(f),A(f,123))kn(f);else throw f;}}function cH(a,b,c,d,e){b=OG(a,b,c);5!=a.i[b]&&VG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),nn(d.b,e)):1==e[b]?d.b.b+=Ya:-1==e[b]&&(d.b.b+=Qc)} -function tE(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,Lq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:Lq(a.o,"Stereomarking allowed only on single and double bonds!")} -function aH(a,b,c,d,e){var f,g,j,h,n,o,q,r,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);q=o=b=0;r=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:q=g);0<q&&c[o]>c[q]&&(g=o,o=q,q=g);h=OG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=OG(a,e,q),0!=d[h]?b=q:1==a.t[h]&&5!=a.i[h]&&(b=q));c[b]>c[e]&&(r=!0);j=q=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==q?q=g:j=g);0<j&&c[q]<c[j]&&(g=q, -q=j,j=g);h=OG(a,f,q);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=q);0==o&&(h=OG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,q=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=q?0-q:q)||2>(0>=u?0-u:u))Lq(a.o,"Not unique E/Z geometry !");else{j=OG(a,b,e);f=OG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=OG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0== -d[f]&&(0<q&&0<u||0>q&&0>u?d[f]=-d[j]:d[f]=d[j],r&&(d[f]=-d[f]))}}}function TG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=OG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(VG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function bH(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} -function hE(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=TG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= -4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= -0}0>c.y[d]&&(c.y[d]=0)}}}function kD(a){LG(this);this.o=a;this.z=this.v=this.u=0} -function QD(a,b){var c,d,e,f,g,j,h;kD.call(this,a);f=l;j=ND(b);if(null!=j){h=new yC(b,j,!0);for(e=1;4>=e;++e)f=OD(h,j);g=PD(dC(Wn(f.substr(0,3)),10)).b;c=PD(dC(Wn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)uE(this),f=OD(h,j),this.K[e]=(new XF(UF(Wn(f.substr(0,10))))).b,this.N[e]=-(new XF(UF(Wn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Wn(f.substr(31,d-31)),iE(this,e,d),62<=f.length&&(f=Wn(f.substr(60,3)),0<f.length&&(f=PD(dC(f,10)).b,0<f&&(this.E=e,a.z=f,sE(this),this.E=0)));for(e=1;e<=c;++e)BE(this), -f=OD(h,j),this.I[e]=PD(dC(Wn(f.substr(0,3)),10)).b,this.J[e]=PD(dC(Wn(f.substr(3,3)),10)).b,g=PD(dC(Wn(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=PD(dC(Wn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);UG(this);FE(this);hD(this);for(eE(this);(h.k=sC(h,h.b),h.k<h.j)&&!(null==(f=vC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new xC(f);vC(g);vC(g);j=PD(dC(vC(g),10)).b; -for(e=1;e<=j;++e)c=PD(dC(vC(g),10)).b,this.B[c]=PD(dC(vC(g),10)).b}if(0==f.indexOf("M APO")){g=new xC(f);vC(g);vC(g);j=PD(dC(vC(g),10)).b;for(e=1;e<=j;++e)c=PD(dC(vC(g),10)).b,f=PD(dC(vC(g),10)).b,this.E=c,Z(this,0),iE(this,this.u,oc+f),this.E=0}}XG(this);eE(this)}} -function ME(a,b){var c,d,e,f,g;kD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));aG(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new xC(b);d=PD(dC(vC(f),10)).b;e=PD(dC(vC(f),10)).b;for(c=1;c<=d;++c)g=vC(f),uE(this),iE(this,this.u,g),this.K[c]=(new XF(UF(vC(f)))).b,this.N[c]=-(new XF(UF(vC(f)))).b;for(c=1;c<=e;++c)if(BE(this),this.I[c]=PD(dC(vC(f),10)).b,this.J[c]=PD(dC(vC(f),10)).b,this.t[c]=PD(dC(vC(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= -1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;UG(this);FE(this);hD(this)}catch(j){j=Ki(j);if(A(j,123)){j.Ec();this.u=0;return}throw j;}XG(this);eE(this)}} -function TD(a,b,c){var d,e,f;kD.call(this,a);f=y(I,m,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(uE(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))BE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= -1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;eE(this);hD(this)} -function lE(a,b,c){var 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