diff options
Diffstat (limited to 'public/jsme_bak/6D46E1D8BF2EB46D67A6B5E4677D3C2F.cache.html')
| -rw-r--r-- | public/jsme_bak/6D46E1D8BF2EB46D67A6B5E4677D3C2F.cache.html | 621 |
1 files changed, 621 insertions, 0 deletions
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+1<f.x[i]&&(K+=f.x[i])),q=j,0!=f.A[i]&&(1<Mj(f.A[i])&&(q+=Mj(f.A[i])),0<f.A[i]?q+=ya:q+=Ca),Y||!H?h=h+K+q+j:h=q+K+j+h,H||(n=h),N[i]=h,n=TB(f.n.n,n),q=TB(f.n.n,h),P[i]=n,o[i]=q,q=l[i]=WF(f,i,n,q,m,Y),Y=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(gF(),kF)[f.e[i]]),pB(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(gF(),kF)[f.e[i]]):X(g,(CA(),IA)):X(g,(gF(),xD)[f.c[i]]),OF(g,h,Y,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=P[i],q=o[i],Y=M(L(uE(f.J[i]-n/2))),n=M(L(uE(f.M[i]+~~(m/2)-1))),X(g,(CA(),MA)),OF(g, 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+f.n.c&&(da=g,i=K,B=H,da.o&&(EF(da,!1),FF(da,SF(da,i,B,5,!0)))),106==f.n.c&&XF(f,f.H[f.E],f.I[f.E]))){da=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++da;if(da>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(CA(),JA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],DF(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(CA(),HA)),Z(e,c-1,0,c-1,b-1)):(X(e,QA(HD)),Z(e,c-1,0,c-1,b-1),X(e,HD),Z(e,c-2,0,c-2,b-1),X(e,iF),Z(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(CA(),MA)),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.z&&(a.T=new cB(Vb,0,13),a.W=new SB(a.T),null!=a.bb&&(d=TB(a.W,a.bb),c=M(L(Math.round((c-d)/2))),b-=13,X(e,(CA(),IA)),NF(e,a.T),OF(e,a.bb,c,b)));PF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} +function LF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(I,k,-1,9,1);l=v(I,k,-1,9,1);c+=~~(a.Y/2);d+=~~(a.Y/2);a=~~(a.Y/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=J(c+a*Math.sin(i)),l[f]=J(d+a*Math.cos(i));f=e+1;b.o&&(EF(b,!1),FF(b,SF(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 YF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,HD);pB(d,0,0,b,c);a.nb?(X(d,(CA(),HA)),c=13*(a.Y+a.S),DF(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,QA(HD)),Z(d,b-1,0,b-1,c-1),Z(d,0,c-1,b-1-2,c-1),X(d,iF),Z(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)CF(a,d,b,1),CF(a,d,b,2);a.c=c;PF(a.Ob,a.Lb,0,0)}} +function IF(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);HF(a,b,c+m-i,f,d-4-i-1,e,h)} +function ZF(a,b){var c,d,e,f,g,i,h;MD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=$F(b);h=new WC(b,g,!0);d=j;for(c=1;5>=c;++c)d=aG(h,g);c=qE(DC(Sn(d.substr(0,3)),10)).b;f=qE(DC(Sn(d.substr(3,3)),10)).b;aG(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=aG(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new bG(a,e)}wF(a,1,c,1);wF(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new bG(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",gD(a),!1;null!=a.i&&a.Z&&BD(a.Z,a.i,!0);null!=a.j&& +a.Z&&BD(a.Z,a.j,!1);g=cG(a.Z,!1);if(1==g)a.fb[++a.tb]=a.Z;else{a.ib=!0;for(d=1;d<=g;++d)a.fb[++a.tb]=new dG(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];wF(a,1,g,0)}gD(a);return!0} +function eG(a,b){var c,d,e,f,g,i,h,l;MD(a);c=f=0;l=new WC(b,"|>",!0);e=-1<b.indexOf(rb);i=1;g=PC(l);a.tb=0;for(d=1;d<=g;++d)if(h=TC(l),Sn(h),!D(h,ah))if(D(h,rb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new QD(a,h);if(0==a.Z.t)return SD(a,"ERROR - problems in reading/processing molecule !"),pC(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return SD(a,"ERROR - strange reaction - fixing !"),pC(),!1;if(3<i)return SD(a,"ERROR - strange reaction !"),pC(),!1;1<a.tb&&!e&&vD(a,xf);e&&!a.Bb&&vD(a,Yf);!e&&a.Bb&& +vD(a,Bf);e?(wF(a,1,f,1),wF(a,f+1,c-1,2),wF(a,c,a.tb,3)):wF(a,1,a.tb,0);gD(a);return!0}function tr(a,b){a.jb=!0;a.J=b} +function xr(a,b){var c,d;if(0==b)return!1;uF(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:ID(a);d=a.$;d.b=d.c;d.c.d=null;fG(a.Db);break;case 110:a.lb=!0;a.c=c;a.$.b!=a.$.c&&a.$.b.c!=a.$.c?a.f&&(++a.tb,a.e=a.tb,a.f=!1):(a.jb=!0,a.J="No more undo");if(!(a.$.b!=a.$.c&&a.$.b.c!=a.$.c))break;gG(a,dF(a.$));a.lb=!0;break;case 111:a.c=c;if(a.$.b.d)a.f&&(++a.tb,a.e=a.tb,a.f=!1);else{a.jb=!0;a.J="No more redo";break}if(!a.$.b.d)break;d=a.$;if(!d.b.d)throw new Ev("Cannot redo. Index is out of range."); +if(!d.b.d)throw new Ev(Yb);d.b=d.b.d;gG(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(tr(a,cc+(a.Db.b+1)+fa+a.Db.d),d=wE(d),CD(a,d,!1),null!=a.rb&&YC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=uu(d,d.b)):d=null;null==d?(a.jb=!0,a.J=gc):(tr(a,cc+(a.Db.b+1)+fa+a.Db.d),d=wE(d),CD(a,d,!1),null!=a.rb&&YC(a.rb,null));break;case 101:a.Gb&&YE(a.Gb);a.Gb=new hG(1,a);a.c=c;break;case 107:!a.zb?a.zb=new iG(a):a.zb.ac.d.hb?jG(a.zb.ac.d): +FD(a.zb);break;case 113:a.b&&YE(a.b);a.b=new hG(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,wD(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=kG(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(xF,r,-1,4,1);yF(a.Z,d);a.lb=!0;a.Z=new nF(a.Z);d=J(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;RD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,lG(a.Z,a.Z.D),a.Z.D=0,vF(a)):0<a.Z.E&&(a.lb=!0,mG(a.Z,a.Z.E), +a.Z.E=0,vF(a));nG(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new IB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new BB(c),HB(i,g),g.d=c,Wz(g.e,a);Uy(a,i);a.E=i}oG(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(YE(a.o),a.o=null);0==a.Z.D&&(a.o=new hG(2,a));a.d= +18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,vF(a)),18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),pG(a.Z,a.Z.D,d),vF(a)),nG(a.Z))}gD(a);return!0} +function Qq(a){var b,c,d;d=TD(a);c=j;if(a.Bb){var e,f,g;g=at([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)kG(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(qG(g[1][0],3)+qG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+rG(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+rG(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new sG(a,a.fb,a.tb)),c=rG(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} +function tG(a,b,c,d){var e;e=c;var f=d,g,i;(g=uG(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=sD(a,!0)),a.w):(!a.v&&(a.v=sD(a,!1)),a.v),oG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.z)return!1;e=!0;a.jb=!1;a.Mb=c-a.Y;a.Nb=d-(2*a.Y+a.S);a.jb=!0;a.J=j;a.gb=vG(b);a.hb=!1;if(c<a.Y||d<2*a.Y+a.S){e=0;for(b=1;13>=b;++b)if(c<b*(a.Y+a.S)){e=b;break}c=0;for(b=1;b<=tD+2;++b)if(d<b*(a.Y+a.S)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Hb=!0,a.jb=!0,a.J="Next ring will be added as spiro",gD(a),!0; +if(!a.yb&&107==d||!a.Jb&&201==d||!a.ib&&103==d||!a.sb&&!a.q&&105==d||!a.Bb&&109==d)return!1;e=xr(a,d)}else{if(d>a.C.b-a.Y-1)return!1;a.hb=!0;c-=a.Y;d-=2*a.Y+a.S;if(0<a.Z.D)if(104==a.c)lG(a.Z,a.Z.D),a.Z.D=0,vF(a);else{if(106==a.c)return!0;if(108==a.c)wG(a.Z,a.Z.D,0),vF(a);else if(157==a.c)wG(a.Z,a.Z.D,1),vF(a);else if(158==a.c)wG(a.Z,a.Z.D,-1),vF(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,$(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):vF(a);else if(206<= +a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(230==a.c)a.O=3,vF(a);else if(233<=a.c&&262>a.c)yG(a.Z,!1),vF(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;pG(a.Z,a.Z.D,Wn(a.zb.f.ac.b.pb,Tg));vF(a)}else if(105==a.c)zG(a.Z);else if(300<a.c){if(a.d!=a.Z.c[a.Z.D]||18==a.d)a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),1>d.length&&(d=Nc),pG(a.Z,a.Z.D,d)),vF(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(0<a.Z.E)if(104==a.c)mG(a.Z,a.Z.E),a.Z.E= +0,vF(a);else if(106==a.c){d=a.Z;c=a.Z.E;if(0<d.b[d.H[c]]&&0<d.b[d.I[c]])tr(d.n,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.t;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;lG(d,c);d.b[c]=0}a.Z.E=0;vF(a)}else if(201==a.c)AG(a.Z,a.Z.E),vF(a);else if(202==a.c||205==a.c)1==a.Z.s[a.Z.E]&&0==a.Z.B[a.Z.E]?a.Z.s[a.Z.E]=2:(a.Z.s[a.Z.E]=1,a.Z.B[a.Z.E]=0),vF(a),a.Z.B[a.Z.E]=0;else if(203==a.c)a.Z.s[a.Z.E]=2,a.Z.B[a.Z.E]=0,vF(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,vF(a);else if(206<= +a.c&&229>=a.c)a.O=2,xG(a.Z),vF(a);else if(107==a.c){if(!a.zb.c)return!0;d=Wn(a.zb.f.ac.b.pb,Tg);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;vF(a)}else 105==a.c?(a.jb=!0,a.J="Only atoms may be marked !"):e=!1;else if(0==a.tb||a.ob){if(201>=a.c)return!1;++a.tb;a.e=a.tb;a.fb[a.tb]=new BF(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(BG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,$(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? +(a.Z.L=c,a.Z.O=d,a.O=2,xG(a.Z)):300<a.c?(BG(a.Z),a.Z.c[1]=a.d,a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,18==a.d&&(d=Wn((ur(),vr).ac.b.pb,Tg),1>d.length&&(d=Nc),pG(a.Z,1,d))):230==a.c?AD(a,null):233<=a.c&&262>a.c?(BG(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,yG(a.Z,!0)):pC();vF(a)}else e=!1;e&&(nG(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,gD(a))}return e} +function CG(a,b,c,d){var e,f;if(a.z||!a.hb||uG(b))return!0;a.jb=!1;c-=a.Y;d-=2*a.Y;e=c-a.Mb;f=d-a.Nb;if(2==a.O||3==a.O||9==a.O)return!0;if(1==a.O){a:{b=a.Z;e=c;f=d;var g,i,h,l,m,o,n;b.D=0;b.J[0]=e;b.M[0]=f;g=DG(b,0);if(0<g&&205!=b.n.c)b.D=g,g!=b.F?(b.J[b.t]=b.J[g],b.M[b.t]=b.M[g]):(b.J[b.t]=b.L,b.M[b.t]=b.O);else if(205==b.n.c){b.E=0;g=b.j[b.v];l=b.j[b.v-1];i=b.J[g]-b.J[l];h=b.M[g]-b.M[l];g=Math.sqrt(i*i+h*h);1>g&&(g=1);h/=g;i/=g;m=g/2/Math.tan(0.5235987755982988);o=e-b.J[l];n=f-b.M[l];l=-g/2+o*i+ +n*h;h=n*i-o*h;if(0>l)if(1<b.v)lG(b,b.t),--b.v,b.C=!1;else if(2==b.t)0>b.M[2]-b.M[1]&&0<f-b.M[1]?b.M[2]=b.M[1]+g/2:0<b.M[2]-b.M[1]&&0>f-b.M[1]&&(b.M[2]=b.M[1]-g/2),0>b.J[2]-b.J[1]&&0<e-b.J[1]?b.J[2]=b.J[1]+0.866*g:0<b.J[2]-b.J[1]&&0>e-b.J[1]&&(b.J[2]=b.J[1]-0.866*g);else{if(2==b.z[b.j[0]]&&(m=b.G[b.j[0]][1],m==b.j[1]&&(m=b.G[b.j[0]][2]),i=b.J[b.j[0]]-b.J[m],h=b.M[b.j[0]]-b.M[m],g=Math.sqrt(i*i+h*h),1>g&&(g=1),h/=g,i/=g,o=e-b.J[m],n=f-b.M[m],e=n*i-o*h,o=b.J[b.j[1]]-b.J[m],n=b.M[b.j[1]]-b.M[m],f=n*i- +o*h,0<e&&0>f||0>e&&0<f))e=b.u,b.D=b.j[0],$(b,0),mG(b,e),0<DG(b,b.t)&&(b.C=!0)}else{if(b.C)break a;e=-1;l<1.5*g&&(e=(1.5*g-l)*m/(1.5*g));if((0>=h?0-h:h)>e){++b.v;if(100<b.v){tr(b.n,"You are too focused on chains, enough of it for now !");--b.v;break 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+-1<b.indexOf("nocanonize")?a.s=!1:-1<b.indexOf("canonize")&&(a.s=!0);-1<b.indexOf("nomultipart")?a.ib=!1:-1<b.indexOf(xf)&&(a.ib=!0);-1<b.indexOf("nonumber")?(a.sb=!1,a.q=!1):-1<b.indexOf(Ff)&&(a.sb=!0,a.q=!1);-1<b.indexOf("newlook")?(a.nb=!0,a.S=1):-1<b.indexOf("oldlook")&&(a.nb=!1,a.S=0);-1<b.indexOf("autonumber")&&(a.q=!0,a.sb=!0);-1<b.indexOf("star")&&(a.Ib=!0,a.sb=!0);-1<b.indexOf("polarnitro")&&(a.wb=!0);-1<b.indexOf("depict")&&(a.z=!0,a.Y=0,a.cb=null,wF(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= +!1;for(c=1;c<=a.tb;++c)IG(a.fb[c]),zF(a.fb[c]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf(kd)&&(a.A=!0);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.pb=!0);-1<b.indexOf("jmeh")&&(a.M=!0);-1<b.indexOf("showan")&&(a.Eb=!0);a.Bb&&(a.q=!0,a.ib=!0);a.z||(a.A=!1);a.Ab&&++tD;gD(a)} +function gD(a){var b,c,d;b=Rz(a);!a.C||b.c!=a.C.c||b.b!=a.C.b||!a.cb||!a.I?(a.C=b,d=b.c-a.Y,c=b.b-3*a.Y-a.S,1>d&&(d=1),1>c&&(c=1),a.cb=Nz(a,d,c),RF(a),a.z||(a.Lb=Nz(a,b.c,2*a.Y+a.S),YF(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=Nz(a,a.Y,c),QF(a),a.I=Nz(a,d,a.Y),MF(a))):(RF(a),a.z||(MF(a),a.D&&(YF(a),QF(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} +function KD(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=kG(a.fb[d]),c!=b))continue;c=a.fb[d];for(var f=void 0,g=void 0,i=void 0,h=void 0,l=g=f=void 0,m=void 0,i=void 0,m=j+c.t+ba+c.u,h=1;h<=c.t;++h){i=VF(c,h);c.n.M&&0<c.x[h]&&(i+=Ub,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=ya:i+=Ca,1<Mj(c.A[h])&&(i+=Mj(c.A[h])));g=-1;for(f=1;f<=c.y;++f)if(c.q[f][0]==h){g=c.q[f][1];break}c.n.Ib&&0<c.e[h]&&(g=1);-1<g&&(i+=mb+g);m+=ba+i+ba+JG(0.055999999999999994*c.J[h],0,2)+ba+JG(0.055999999999999994*-c.M[h], 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if(245==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.D=a.t,a.s[a.u]=3,$(a,0),a.p=!1,c=3;else if(242==a.n.c)$(a,0),a.D=a.t,a.p=!0,$(a,0),a.s[a.u]=3,a.c[a.t]=4,a.p=!1,c=2;else if(254==a.n.c)$(a,0),a.c[a.t]=9,c=1;else if(255==a.n.c)$(a,0),a.c[a.t]=10,c=1;else if(256==a.n.c)$(a,0),a.c[a.t]=11,c=1;else if(257==a.n.c)$(a,0),a.c[a.t]=12,c=1;else if(258==a.n.c)$(a,0),a.c[a.t]=4, +c=1;else if(259==a.n.c)$(a,0),a.c[a.t]=5,c=1;else if(246==a.n.c)$(a,0),a.D=a.t,$(a,0),c=2;else if(247==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=3;else if(248==a.n.c)$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),a.D=a.t,$(a,0),c=4;else if(253==a.n.c){var d,e,f,g,i,h,l,m,o,n,q;if(a.n.Kb){c=0;m=a.n.Kb;for(l=1;l<=m.y;++l)d=m.q[l][0],1==m.q[l][1]&&(c=d);d=a.t;l=a.D;$(a,0);e=a.J[a.t];g=a.M[a.t];lG(a,a.t);e=a.J[l]-e;g=a.M[l]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=m.t;++h)BG(a),a.c[a.t]=m.c[h],a.A[a.t]=m.A[h], +a.x[a.t]=m.x[h],a.J[a.t]=m.J[h],a.M[a.t]=m.M[h];for(h=1;h<=m.u;++h)GG(a),a.H[a.u]=m.H[h]+d,a.I[a.u]=m.I[h]+d,a.s[a.u]=m.s[h];RD(a);a.D=c+d;$(a,0);m=a.J[a.t];n=a.M[a.t];lG(a,a.t);f=a.J[c+d]-m;i=a.M[c+d]-n;h=Math.sqrt(f*f+i*i);i/=h;f/=h;for(h=d+1;h<=a.t;++h)a.J[h]-=m,a.M[h]-=n,o=a.J[h]*f+a.M[h]*i,q=a.M[h]*f-a.J[h]*i,a.J[h]=o,a.M[h]=q,o=-a.J[h]*e+a.M[h]*g,q=-a.M[h]*e-a.J[h]*g,a.J[h]=o,a.M[h]=q,a.J[h]+=a.J[l],a.M[h]+=a.M[l];GG(a);a.H[a.u]=l;a.I[a.u]=c+d;RD(a);b&&(lG(a,l),zF(a))}c=4}YG(a,c);a.D=a.F;b&& +(a.D=0)} +function XG(a,b,c,d){var e,f,g,i,h;e=a.G[b][1];f=a.G[b][2];g=a.J[f]-a.J[e];i=-(a.M[f]-a.M[e]);h=Math.sqrt(g*g+i*i);0.001>h&&(h=0.001);i/=h;g/=h;1>(0>=(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i?0-((a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i):(a.M[b]-a.M[e])*g+(a.J[b]-a.J[e])*i)?(g=a.J[b]-a.J[e],i=a.M[b]-a.M[e],h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),i/=h,g/=h,d[0]=a.J[e]+h*g-c*i,d[1]=a.M[e]+c*g+h*i):(g=(a.J[e]+a.J[f])/2,e=(a.M[e]+a.M[f])/2,g=a.J[b]-g,i=a.M[b]-e,h=Math.sqrt(g*g+i*i),0.001>h&&(h=0.001),d[0]=a.J[b]+ +c*g/h,d[1]=a.M[b]+c*i/h)} +function xG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q;l=-1;i=6;switch(a.n.c){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.n.B*a.n.B/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.D)if(2>a.z[a.D])ZG(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,$(a,0),a.D=a.t,ZG(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){tr(a.n,"ERROR - cannot add aromatic spiro ring !");a.n.O=9; +return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[WG(a,a.D,a.G[a.D][d])],2<d||1!=b){tr(a.n,"ERROR - spiro ring not possible here !");a.n.O=9;return}b=v(xF,r,-1,2,1);XG(a,a.D,h,b);e=a.J[a.D]-b[0];g=a.M[a.D]-b[1];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;for(d=1;d<=i;++d)BG(a),o=f*d+1.5707963267948966,a.J[a.t]=b[0]+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=b[1]+h*(Math.cos(o)*e+Math.sin(o)*g)}else if(0<a.E){b=a.H[a.E];c=a.I[a.E];d=0;2==a.z[b]?a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]:2==a.z[c]&&(a.G[c][1]!= +b?d=a.G[c][1]:d=a.G[c][2],m=b,b=c,c=m);0==d&&(a.G[b][1]!=c?d=a.G[b][1]:d=a.G[b][2]);e=a.J[c]-a.J[b];g=a.M[c]-a.M[b];m=Math.sqrt(e*e+g*g);0.001>m&&(m=0.001);g/=m;e/=m;o=m/2;q=h*Math.sin(0.5*(3.141592653589793-f));m=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(q=-q,m=0);n=a.J[b]+o*e-q*g;q=a.M[b]+q*e+o*g;for(d=1;d<=i;++d)BG(a),o=f*(d+0.5)+3.141592653589793*m,a.J[a.t]=n+h*(Math.sin(o)*e-Math.cos(o)*g),a.M[a.t]=q+h*(Math.cos(o)*e+Math.sin(o)*g),1==m?(d==i&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i-1&&(a.J[a.t]= +a.J[c],a.M[a.t]=a.M[c])):(d==i-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==i&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==i&&(b=0);for(d=1;d<=i;++d)BG(a),o=f*(d-b),a.J[a.t]=a.L+h*Math.sin(o),a.M[a.t]=a.O+h*Math.cos(o)}b=i;h=0;for(f=1;f<=b;++f)GG(a),a.s[a.u]=1,h=a.t-b+f,a.z[h]=2,a.H[a.u]=h,a.I[a.u]=h+1;a.I[a.u]=a.t-b+1;if(209==a.n.c){if(a.s[a.u-4]=2,a.s[a.u-2]=2,a.s[a.u]=2,0<a.E)if(1==a.s[a.E]){if(b=0,1<a.z[a.H[a.E]]&&(b=a.G[a.H[a.E]][1],h=a.H[a.E],b==a.I[a.E]&&(b=a.G[a.H[a.E]][2])),0==b&&1<a.z[a.I[a.E]]&& +(b=a.G[a.I[a.E]][1],h=a.I[a.E],b==a.I[a.E]&&(b=a.G[a.I[a.E]][2])),0<b)for(f=1;f<=a.u;++f)if(a.H[f]==b&&a.I[f]==h||a.H[f]==h&&a.I[f]==b){1!=a.s[f]&&(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=3);break}}else a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-5]=2,a.s[a.u-3]=2,a.s[a.u-1]=2}else if(221==a.n.c||223==a.n.c)if(0<a.E){if(1==a.s[a.E]){b=!1;for(f=1;f<=a.z[a.H[a.E]];++f)if(h=a.G[a.H[a.E]][f],1<a.s[WG(a,a.H[a.E],h)]){b=!0;break}for(f=1;f<=a.z[a.I[a.E]];++f)if(h=a.G[a.I[a.E]][f], +1<a.s[WG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.c[a.t-2]=5}else 0<a.D?221==a.n.c?(a.s[a.u-4]=1,a.s[a.u-2]=1,a.s[a.u-1]=1,a.s[a.u-3]=2,a.s[a.u]=2,a.c[a.t-1]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5):(a.s[a.u-3]=1,a.s[a.u-2]=1,a.s[a.u]=1,a.s[a.u-4]=2,a.s[a.u-1]=2,a.c[a.t-2]=5);h=v(I,k,-1,a.t+1,1);for(f=1;f<=i;++f)b=a.t-i+f,c=a.u-i+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=M(L(uE((a.J[b]+a.J[e])/2))),a.N[c]=M(L(uE((a.M[b]+a.M[e])/ +2)));a.G[a.t-i+1][1]=a.t;a.G[a.t][2]=a.t-i+1;for(f=a.t-i+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-i;++b)e=a.J[f]-a.J[b],d=a.M[f]-a.M[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.D||c==a.D)&&(h[f]=c)}g=a.u-i;f=g+1;a:for(;f<=g+i;++f)if(b=a.H[f],e=a.I[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.H[c]==h[b]&&a.I[c]==h[e]||a.I[c]==h[b]&&a.H[c]==h[e])continue a;GG(a);a.s[a.u]=a.s[f];a.H[a.u]=h[b];a.G[h[b]][++a.z[h[b]]]=h[e];a.I[a.u]=h[e];a.G[h[e]][++a.z[h[e]]]=h[b];a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(GG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[b],a.G[h[b]][++a.z[h[b]]]=e,a.I[a.u]=e,a.G[e][++a.z[e]]=h[b],a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(GG(a),a.s[a.u]=a.s[f],a.H[a.u]=h[e],a.G[h[e]][++a.z[h[e]]]=b,a.I[a.u]=b,a.G[b][++a.z[b]]=h[e],a.K[a.u]=M(L(uE((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=M(L(uE((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-i;for(f=a.t;f>d;--f)if(0< +h[f]&&(lG(a,f),3==a.c[h[f]])){m=0;for(b=1;b<=a.z[h[f]];++b){e=a.G[h[f]][b];for(c=1;c<=a.u;++c)(a.H[c]==h[f]&&a.I[c]==e||a.H[c]==e&&a.I[c]==h[f])&&(m+=a.s[c])}if(4<m)for(c=g+1;c<=g+i;++c)a.s[c]=1}0<a.D&&YG(a,i);-1<l&&(a.D=l)} +function ZG(a,b,c,d){var e,f,g,i,h,l;0==a.z[a.D]?(e=0,f=1):(e=a.G[a.D][1],f=a.J[a.D]-a.J[e],e=a.M[a.D]-a.M[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.J[a.D]+d*f;l=a.M[a.D]+d*e;for(g=1;g<=b;++g)BG(a),i=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(i)*f-Math.cos(i)*e),a.M[a.t]=l+d*(Math.cos(i)*f+Math.sin(i)*e)}function YG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=DG(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function WG(a,b,c){var d;for(d=1;d<=a.u;++d)if(a.H[d]==b&&a.I[d]==c||a.H[d]==c&&a.I[d]==b)return d;return 0}function $G(a,b,c){var d,e,f,g;e=ch;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(Nt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)Nt(c[d])&&!Bt(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)Ht(c[d],e)&&(b[d]=g,c[d]=ch,++f);if(f==a.t)break}return g==a.t} +function zF(a){var b,c,d;b=v(xF,r,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.c&&(c=a.n.C.c-a.n.Y,d=a.n.C.b-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{yF(a,b);c=~~(c/2)-M(L(Math.round(b[0])));d=~~(d/2)-M(L(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;AF(a)}} +function yF(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.t;++c)a.J[c]<f&&(f=a.J[c]),a.J[c]>d&&(d=a.J[c]),a.M[c]<g&&(g=a.M[c]),a.M[c]>e&&(e=a.M[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} +function wG(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=aH(a,b),-1==d&&0==c&&(0==a.A[b]?a.A[b]=1:1==a.A[b]?a.A[b]=-1:-1==a.A[b]&&(a.A[b]=0)),a.c[b]){case 2:2<d&&tr(a.n,"Charge change not possible on this boron !");0==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0);break;case 3:3<d?tr(a.n,"Charge change not possible on this carbon !"):4>d&&(0==a.A[b]?a.A[b]=-1:-1==a.A[b]?a.A[b]=1:1==a.A[b]&&(a.A[b]=0));break;case 4:case 7:3<d?tr(a.n,"Charge change not possible on multibonded N or P !"): +3==d&&0==a.A[b]?a.A[b]=1:3==d&&1==a.A[b]?a.A[b]=0:3>d&&0==a.A[b]?a.A[b]=1:3>d&&1==a.A[b]?a.A[b]=-1:3>d&&-1==a.A[b]&&(a.A[b]=0);break;case 5:case 8:case 13:2<d?tr(a.n,"Charge change not possible on multibonded O or S !"):2==d&&0==a.A[b]?a.A[b]=1:2==d&&1==a.A[b]?a.A[b]=0:2>d&&0==a.A[b]?a.A[b]=-1:2>d&&-1==a.A[b]?a.A[b]=1:2>d&&1==a.A[b]&&(a.A[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.A[b]?a.A[b]=-1:0==d&&-1==a.A[b]?a.A[b]=0:tr(a.n,"Charge change not possible on the halogen !");break;case 18:tr(a.n, +"Use X button to change charge on the X atom !")}} +function cG(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(I,k,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=v(I,k,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.b[c]!=d&&lG(a,c);zF(a);tr(a.n,"Smaller part(s) removed !");return 1} +function DG(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.t;++e)b!=e&&(c=a.J[b]-a.J[e],d=a.M[b]-a.M[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} +function HG(a){var b,c,d;for(d=1;d<=a.u;++d){b=a.H[d];c=a.I[d];if(1==a.A[b]&&-1==a.A[c]||-1==a.A[b]&&1==a.A[c])if(1==a.s[d]||2==a.s[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.n.wb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];nG(a)}1==a.A[b]&&1==a.A[c]&&(2==a.s[d]?a.s[d]=1:3==a.s[d]&&(a.s[d]=2),nG(a));4==a.s[d]&&(a.s[d]=1)}} +function VG(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 RD(a){var b;bH(a);b=a.s.length;a.K=v(I,k,-1,b,1);a.N=v(I,k,-1,b,1);AF(a);nG(a)} +function BG(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(I,k,-1,c,1),DE(a.c,b,a.c.length),a.c=b,b=v(I,k,-1,c,1),DE(a.A,b,a.A.length),a.A=b,b=v(I,k,-1,c,1),DE(a.x,b,a.x.length),a.x=b,b=v(I,k,-1,c,1),DE(a.e,b,a.e.length),a.e=b,b=v(lt,r,1,c,0),DE(a.d,b,a.d.length),a.d=b,b=v(lt,r,1,c,0),DE(a.o,b,a.o.length),a.o=b,b=v(xF,r,-1,c,1),DE(a.J,b,a.J.length),a.J=b,b=v(xF,r,-1,c,1),DE(a.M,b,a.M.length),a.M=b,b=at([c,7]),DE(a.G,b,a.G.length),a.G=b,c=v(I,k,-1,c,1),DE(a.z,c,a.z.length),a.z=c);a.c[a.t]= +3;a.A[a.t]=0;a.e[a.t]=0;a.d[a.t]=null;a.x[a.t]=0}function WF(a,b,c,d,e,f){var g;g=M(L(uE(a.J[b]-c/2)));f||(g-=d-c);a=M(L(uE(a.M[b]-~~(e/2))));return new Dz(g-1-2,a-2,d+1+4,e+4)} +function GG(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(I,k,-1,b,1),DE(a.H,c,a.H.length),a.H=c,c=v(I,k,-1,b,1),DE(a.I,c,a.I.length),a.I=c,c=v(I,k,-1,b,1),DE(a.s,c,a.s.length),a.s=c,c=v(I,k,-1,b,1),DE(a.B,c,a.B.length),a.B=c,c=v(I,k,-1,b,1),DE(a.K,c,a.K.length),a.K=c,c=v(I,k,-1,b,1),DE(a.N,c,a.N.length),a.N=c,b=v(lt,r,1,b,0),DE(a.f,b,a.f.length),a.f=b);a.s[a.u]=1;a.B[a.u]=0;a.f[a.u]=null} +function rG(a,b){var c,d,e,f,g,i,h;if(0==a.t)return j;i=b;79<b.length&&(i=b.substr(0,76)+"...");i+=(gF(),aa);i+="JME 2013-04-10 "+new RE+"\n \n";i+=qG(a.t,3)+qG(a.u,3);i+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.t;++e)a.M[e]>g&&(g=a.M[e]),a.J[e]<c&&(c=a.J[e]);for(e=1;e<=a.t;++e){i+=JG(0.055999999999999994*(a.J[e]-c),10,4)+JG(0.055999999999999994*(g-a.M[e]),10,4)+JG(0,10,4);h=VF(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); +i+=ba+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+qG(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.y;++d)if(a.q[d][0]==e){f=a.q[d][1];break}-1<f?h+=qG(f,3):h+=" 0";i+=h+" 0 0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:cH(a,e)&&(g=2),c=qG(a.H[e],3)+qG(a.I[e],3),d=0,1==a.s[e]&&1==a.B[e]?d=1:1==a.s[e]&&2==a.B[e]&&(d=6),1==a.s[e]&&3==a.B[e]&&(d=1,c=qG(a.I[e],3)+qG(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=qG(a.I[e],3)+qG(a.H[e],3)),i+=c+qG(g,3)+qG(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+qG(e,4)+qG(a.A[e],4)+aa);return i+"M END\n"} +function KG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,B,K,P,Y,da,N,nc,Cc,ag,wb,Nd,Od,Pd,Va,Dc;o=v(I,k,-1,a.t+10,1);n=v(I,k,-1,a.t+10,1);l=v(I,k,-1,a.t+1,1);m=v(I,k,-1,7,1);wb=v(I,k,-1,a.t+1,1);w=v(dH,r,-1,a.t+1,2);H=v(dH,r,-1,a.u+1,2);nc=0;if(0==a.t)return j;cG(a,!0);ag=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){ag=!1;break}if(a.n.s&&ag){eH(a);HG(a);fH(a,H);gH(a,w,H);var Eb,sd,cf,bc,xe,td,ud,eb,kI,Sd,t,wa,Hm,Im,Ds,kf,Ma,Jm,Km,Gc,Lm;Eb=v(I,k,-1,a.t+1,1);sd=v(I,k,-1,a.t+1,1);eb=v(hH,r,-1,a.t+1,3);var Es=a.t,Mm, +rh,Fs,mg,Aj,De,lf;Aj=v(hH,r,-1,Es+2,3);De=v(I,k,-1,100,1);lf=5;mg=0;De[0]=3;Aj[1]=eh;Aj[2]=fh;Fs=2;if(!(3>Es))for(;lf<De[mg]*De[mg];){rh=0;for(Mm=!0;Mm&&rh<=mg&&lf>=De[rh]*De[rh];)0==lf%De[rh]?Mm=!1:++rh;if(Mm){Aj[++Fs]=Kt(lf);if(Fs>=Es)break;mg<De.length-1&&(++mg,De[mg]=lf)}lf+=2}for(t=1;t<=a.t;++t){for(wa=Km=1;wa<=a.u;++wa)(a.H[wa]==t||a.I[wa]==t)&&(Km*=a.i[wa]);Jm=a.c[t];18==Jm&&(Lm=a.o[t],td=Lm.charCodeAt(0)-65+1,ud=0,1<Lm.length&&(ud=Lm.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Jm=28*td+ud); +kf=0;-2>a.A[t]?kf=1:-2==a.A[t]?kf=2:-1==a.A[t]?kf=3:1==a.A[t]?kf=4:2==a.A[t]?kf=5:2<a.A[t]&&(kf=6);Gc=1;eb[t]=Kt(Km);Gc*=126;eb[t]=Ft(eb[t],Kt(a.x[t]*Gc));Gc*=7;eb[t]=Ft(eb[t],Kt(kf*Gc));Gc*=7;eb[t]=Ft(eb[t],Kt(Jm*Gc));Gc*=783;eb[t]=Ft(eb[t],Kt(a.z[t]*Gc))}for(xe=0;!$G(a,Eb,eb);){Ds=!1;for(t=1;t<=a.t;++t)Eb[t]!=sd[t]&&(sd[t]=Eb[t],Ds=!0);if(Ds){for(t=1;t<=a.t;++t){eb[t]=dh;for(wa=1;wa<=a.z[t];++wa)eb[t]=Ot(eb[t],Aj[Eb[a.G[t][wa]]])}xe=0}else if(0<xe){for(t=1;t<=a.t;++t)eb[t]=dh;t=1;a:for(;t<=a.t- +1;++t)for(wa=t+1;wa<=a.t;++wa)if(Eb[t]==Eb[wa]){eb[t]=eh;break a}}else{for(t=1;t<=a.t;++t){eb[t]=dh;for(wa=1;wa<=a.z[t];++wa)cf=a.G[t][wa],eb[t]=Ot(eb[t],Kt(a.c[cf]*a.i[WG(a,t,cf)]))}xe=1}$G(a,Eb,eb);for(t=1;t<=a.t;++t)eb[t]=Kt(sd[t]*a.t+Eb[t])}for(t=1;t<=a.t;++t)sd[t]=Eb[t];for(Ma=1;Ma<=a.t;++Ma)for(t=1;t<=a.t;++t)if(sd[t]==Ma){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Ma];a.A[t]=a.A[Ma];a.J[t]=a.J[Ma];a.M[t]=a.M[Ma];a.z[t]=a.z[Ma];a.c[Ma]=a.c[0];a.A[Ma]=a.A[0]; +a.J[Ma]=a.J[0];a.M[Ma]=a.M[0];a.z[Ma]=a.z[0];sd[t]=sd[Ma];sd[Ma]=Ma;a.o[0]=a.o[t];a.o[t]=a.o[Ma];a.o[Ma]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Ma];a.e[Ma]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Ma];a.d[Ma]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Ma];a.x[Ma]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Eb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Eb[a.H[t]],a.I[t]=Eb[a.I[t]],a.H[t]>a.I[t]&&(Sd=a.H[t],a.H[t]=a.I[t],a.I[t]=Sd,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Im=Hm= +a.t;bc=0;for(wa=t;wa<=a.u;++wa)a.H[wa]<Hm?(Hm=a.H[wa],Im=a.I[wa],bc=wa):a.H[wa]==Hm&&a.I[wa]<Im&&(Im=a.I[wa],bc=wa);Sd=a.H[t];a.H[t]=a.H[bc];a.H[bc]=Sd;Sd=a.I[t];a.I[t]=a.I[bc];a.I[bc]=Sd;Sd=a.s[t];a.s[t]=a.s[bc];a.s[bc]=Sd;Sd=a.B[t];a.B[t]=a.B[bc];a.B[bc]=Sd;kI=a.f[t];a.f[t]=a.f[bc];a.f[bc]=kI}RD(a);nG(a);fH(a,H);gH(a,w,H)}else{fH(a,H);a.i=v(I,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(I,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for(da=0;;){N=0;for(q=1;q<=a.z[c];++q)if(g=a.G[c][q],0<a.b[g]){if(!(a.b[g]> +a.b[c])&&g!=wb[c]){Cc=!0;for(K=1;K<=nc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Cc=!1;break}Cc&&(++nc,o[nc]=c,n[nc]=g)}}else m[++N]=g;if(0==N){if(Dc==a.t)break;c=l[da--]}else if(1==N)wb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++da]=c;e=0;for(q=1;q<=N;++q)if(h=WG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=WG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);wb[e]=c;c=e;a.b[e]=++Dc}}wb=v(I,k,-1,a.t+1,1);b=v(I,k,-1,a.t+1,1);P=v(dH,r,-1,a.t+1,2);Nd=v(dH,r,-1,a.t+1,2);f=Dc=da=0; +for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(wb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){N=e=0;Y=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(B=1;B<=nc;++B)if(o[B]==g&&n[B]==c||o[B]==c&&n[B]==g)continue b;0<a.b[g]&&(++N,a.b[g]<Y&&(e=g,Y=a.b[g]))}if(0==e){if(0==da)break a;Nd[c]=!0;c=l[da--]}else break}f=c;c=e;1<N&&(l[++da]=f,P[e]=!0)}Od=v(I,k,-1,a.u+1,1);Pd=v(I,k,-1,a.t+1,1);if(a.n.Jb){var mI=wb,sM=nc,Gs,nI,sh,Ee,Hs,Is,Ka,Bj,Js;sh=v(I,k,-1,a.t+1,1);for(Ka=1;Ka<=a.t;++Ka)sh[b[Ka]]=Ka;Hs=v(dH, +r,-1,a.u+1,2);for(Ka=1;Ka<=a.t;++Ka)Gs=b[Ka],nI=mI[Gs],Ee=WG(a,Gs,nI),0!=Ee&&(iH(a,Ee,sh,Od,H),Hs[Ee]=!0);for(Ka=1;Ka<=a.u;++Ka)Hs[Ka]||iH(a,Ka,sh,Od,H);Ka=1;a:for(;Ka<=a.t;++Ka)if(!(2>a.z[Ka]||4<a.z[Ka])){Is=Js=0;for(Bj=1;Bj<=a.z[Ka];++Bj){Ee=WG(a,Ka,a.G[Ka][Bj]);if(5==a.i[Ee])continue a;1==a.s[Ee]&&0!=jH(a,Ee,Ka)&&++Js;2==a.s[Ee]&&(Is=a.G[Ka][Bj])}if(0!=Js)if(0<Is){var ia=a,pI=Ka,mf=sh,Sc=Pd,pc=void 0,Cj=void 0,Hc=void 0,Fe=void 0,Ic=void 0,Nm=void 0,Om=void 0,Pm=void 0,Td=void 0,Tc=void 0,Uc=void 0, +Ks=void 0,Dj=void 0,Ud=void 0,Ej=void 0,Ge=void 0,Fj=void 0,Ls=void 0,Gj=void 0,He=void 0,qI=void 0,nf=void 0,rI=void 0,Ms=void 0,Hj=void 0,of=void 0,Uc=1,Cj=pI,pc=v(I,k,-1,ia.t+1,1);for(pc[1]=pI;;){Ks=!1;for(Tc=1;Tc<=ia.z[Cj];++Tc)if(Hc=ia.G[Cj][Tc],!(Hc==pc[1]||Hc==pc[Uc-1]))if(Fe=WG(ia,Cj,Hc),2==ia.s[Fe]&&5!=ia.i[Fe]){Cj=pc[++Uc]=Hc;Ks=!0;break}if(!Ks)break}if(!(0==Uc%2||2>ia.z[pc[Uc]]||3<ia.z[pc[Uc]])){of=pc[1];Ic=pc[~~((Uc+1)/2)];Td=pc[Uc];nf=He=Ge=Ud=0;Ms=Ls=!1;for(Tc=1;Tc<=ia.z[of];++Tc)Hc= +ia.G[of][Tc],Fe=WG(ia,of,Hc),1!=ia.s[Fe]||5==ia.i[Fe]||(0==Ud?Ud=Hc:Ge=Hc);0<mf[Ge]&&mf[Ud]>mf[Ge]&&(Nm=Ud,Ud=Ge,Ge=Nm);Dj=Ud;0==Ud&&(Dj=Ge,Ls=!0);for(Tc=1;Tc<=ia.z[Td];++Tc)Hc=ia.G[Td][Tc],Fe=WG(ia,Td,Hc),1!=ia.s[Fe]||5==ia.i[Fe]||(0==He?He=Hc:nf=Hc);0<mf[nf]&&mf[He]>mf[nf]&&(Nm=He,He=nf,nf=Nm);Gj=He;0==He&&(Gj=nf,Ms=!0);Ej=jH(ia,WG(ia,of,Ud),of);Fj=jH(ia,WG(ia,of,Ge),of);qI=jH(ia,WG(ia,Td,He),Td);rI=jH(ia,WG(ia,Td,nf),Td);1<(0>Ej+Fj?-(Ej+Fj):Ej+Fj)||0!=qI||0!=rI?tr(ia.n,"Bad stereoinfo on allene !"): +(Om=ia.J[pc[Uc-1]]-ia.J[Td],Pm=ia.M[pc[Uc-1]]-ia.M[Td],Hj=Math.sqrt(Om*Om+Pm*Pm),0.001>Hj&&(Hj=0.001),0<(ia.M[Gj]-ia.M[pc[Uc-1]])*(Om/Hj)-(ia.J[Gj]-ia.J[pc[Uc-1]])*(Pm/Hj)?Sc[Ic]=1:Sc[Ic]=-1,Ls&&(Sc[Ic]*=-1),Ms&&(Sc[Ic]*=-1),Dj==Ud&&0>Ej&&(Sc[Ic]*=-1),Dj==Ge&&0>Fj&&(Sc[Ic]*=-1),mf[Dj]>mf[Gj]&&(Sc[Ic]*=-1))}}else b:{var sb=a,Ya=Ka,Ns=mI,sI=sh,tI=o,uI=n,tM=sM,Qm=Pd,Rm=void 0,Vc=void 0,Os=void 0,th=void 0,za=void 0,uh=void 0,wd=void 0,Ij=void 0,Vd=void 0,Nb=void 0,ea=void 0,ca=void 0,Ie=void 0,Sm=void 0, +Wc=void 0,G=void 0,Tm=void 0,ca=v(I,k,-1,4,1),Sm=v(I,k,-1,4,1),Jj=void 0,Xc=void 0,Um=void 0,Vm=void 0,Ps=void 0,Kj=void 0,Kj=-1;0<Ns[Ya]&&(ca[++Kj]=Ns[Ya]);for(Xc=1;Xc<=tM;++Xc)tI[Xc]==Ya&&(ca[++Kj]=uI[Xc]),uI[Xc]==Ya&&(ca[++Kj]=tI[Xc]);for(Xc=Kj+1;Xc<sb.z[Ya];++Xc){Ps=sb.t+1;Um=1;c:for(;Um<=sb.z[Ya];++Um){Jj=sb.G[Ya][Um];for(Vm=0;Vm<Xc;++Vm)if(Jj==ca[Vm])continue c;sI[Jj]<Ps&&(Ps=sI[Jj],ca[Xc]=Jj)}}0==Ns[Ya]&&0<sb.x[Ya]?(ca[3]=ca[2],ca[2]=ca[1],ca[1]=ca[0],ca[0]=-1):0<sb.x[Ya]&&(ca[3]=ca[2],ca[2]= +ca[1],ca[1]=-1);for(za=Ij=uh=th=Tm=wd=Nb=0;4>za;++za)0>=ca[za]||(Rm=WG(sb,Ya,ca[za]),Sm[za]=jH(sb,Rm,Ya),0<Sm[za]?(++Nb,Tm=ca[za],uh=ca[za]):0>Sm[za]?(++wd,th=ca[za],uh=ca[za]):Ij=ca[za]);Vd=Nb+wd;G=v(I,k,-1,4,1);Wc=0;if(3==sb.z[Ya]){if(1==Nb&&1==wd||3==Vd&&0<Nb&&0<wd){tr(sb.n,"Error in C3H stereospecification !");break b}Ie=ca[0];1==Vd?Ie=uh:2==Vd&&(Ie=Ij);ea=UG(sb,Ya,Ie,ca);G[0]=uh;G[1]=-1;G[2]=ea[2];G[3]=ea[1];0<Nb?Wc=1:Wc=-1}else if(4==sb.z[Ya])if(1==Vd)ea=UG(sb,Ya,uh,ca),G[0]=ea[0],G[1]=ea[3], +G[2]=ea[2],G[3]=ea[1],0<Nb?Wc=1:Wc=-1;else{Ie=ca[0];1<Ij&&(Ie=Ij);1==Nb?Ie=Tm:1==wd&&(Ie=th);ea=UG(sb,Ya,Ie,ca);Vc=v(I,k,-1,4,1);for(za=0;4>za;++za)Rm=WG(sb,Ya,ea[za]),Vc[za]=jH(sb,Rm,Ya);if(4==Vd){if(0==Nb||0==wd){tr(sb.n,"Error in C4 stereospecification !");break b}if(1==Nb||1==wd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],Wc=Vc[0];else{for(za=0;4>za;++za)-1==Vc[za]&&(Vc[za]=0);Vd=2}}else if(3==Vd)if(3==Nb||3==wd)G[0]=ea[0],G[1]=ea[3],G[2]=ea[2],G[3]=ea[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Os=1:wd= +Os=-1;for(za=0;4>za;++za)Vc[za]==Os&&(Vc[za]=0);Vd=2}if(2==Vd)if(1==Nb&&1==wd)ea[1]==th?(ea[1]=ea[2],ea[2]=ea[3]):ea[2]==th&&(ea[2]=ea[3]),G[0]=Tm,G[1]=th,G[2]=ea[2],G[3]=ea[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){tr(sb.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(G[0]=ea[0],G[1]=ea[2],G[2]=ea[1],G[3]=ea[3]):(G[0]=ea[1],G[1]=ea[3],G[2]=ea[2],G[3]=ea[0]);1<Nb?Wc=1:Wc=-1}}var lb=void 0;ca[0]==G[1]?(lb=G[0],G[0]=G[1],G[1]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[0]==G[2]?(lb=G[2],G[2]=G[0], +G[0]=lb,lb=G[1],G[1]=G[3],G[3]=lb):ca[0]==G[3]&&(lb=G[3],G[3]=G[0],G[0]=lb,lb=G[1],G[1]=G[2],G[2]=lb);ca[1]==G[2]?(lb=G[1],G[1]=G[2],G[2]=lb,lb=G[2],G[2]=G[3],G[3]=lb):ca[1]==G[3]&&(lb=G[1],G[1]=G[3],G[3]=lb,lb=G[2],G[2]=G[3],G[3]=lb);G[2]==ca[2]?Qm[Ya]=1:G[2]==ca[3]?Qm[Ya]=-1:tr(sb.n,"Error in stereoprocessing ! - t30");Qm[Ya]*=Wc}}}Va=new CE;i=v(I,k,-1,a.t+1,1);for(q=1;q<=a.t;++q)i[b[q]]=q;for(q=1;q<=a.t;++q){c=b[q];P[c]&&(Va.b.b+=ua);0<wb[q]&&kH(a,c,wb[c],Va,Od);var vh=w[c],Gb=void 0,Lj=void 0, +wh=void 0,U=void 0,U=Nc,Gb=!1;0!=a.A[c]&&(Gb=!0);0!=Pd[c]&&(Gb=!0);wh=-1;for(Lj=1;Lj<=a.y;++Lj)if(a.q[Lj][0]==c){wh=a.q[Lj][1];break}-1<wh&&(Gb=!0);a.n.Ib&&0<a.e[c]&&(Gb=!0,wh=1);switch(a.c[c]){case 2:U=Ab;break;case 3:vh?U="c":U=Db;break;case 4:vh?(U=yf,0<a.x[c]&&(Gb=!0)):U=dc;break;case 5:vh?U="o":U=kc;break;case 7:vh?(U="p",0<a.x[c]&&(Gb=!0)):U=mc;break;case 8:vh?U=ig:U=zc;break;case 13:vh?U=lg:U=Bc;Gb=!0;break;case 6:U=Ec;Gb=!0;break;case 9:U=Qb;break;case 10:U=Jb;break;case 11:U=Cb;break;case 12:U= +Wb;break;case 1:U=Ub;Gb=!0;break;case 19:U=oc;Gb=!0;break;case 20:U=qc;Gb=!0;break;case 21:U=rc;Gb=!0;break;case 22:U=sc;Gb=!0;break;case 18:Gb=!0,U=a.o[c],(D(U,xa)||D(U,Yc)||D(U,vb))&&(Gb=!1)}Gb&&(U=Oc+U,1==Pd[c]?U+=ub:-1==Pd[c]&&(U+="@@"),1==a.x[c]?U+=Ub:1<a.x[c]&&(U+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?U+=ya:U+=Ca,1<Mj(a.A[c])&&(U+=Mj(a.A[c]))),-1<wh&&(U+=mb+wh),U+=Qc);jn(Va.b,U);for(B=1;B<=nc;++B)if(o[B]==c||n[B]==c)d=n[B],d==c&&(d=o[B]),i[c]<i[d]&&kH(a,o[B],n[B],Va,Od),9<B&&(Va.b.b+="%"),hn(Va,j+ +(new S(B)).b);Nd[c]&&(Va.b.b+=va)}return Va.b.b} +function lG(a,b){var c,d,e,f;f=0;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],c!=b&&d!=b&&(++f,a.H[f]=c,c>b&&--a.H[f],a.I[f]=d,d>b&&--a.I[f],a.s[f]=a.s[e],a.B[f]=a.B[e],a.K[f]=a.K[e],a.N[f]=a.N[e],a.f[f]=a.f[e]);a.u=f;for(e=b;e<a.t;++e){a.c[e]=a.c[e+1];a.A[e]=a.A[e+1];a.J[e]=a.J[e+1];a.M[e]=a.M[e+1];a.x[e]=a.x[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.z[e]=a.z[e+1];a.o[e]=a.o[e+1];for(f=1;f<=a.z[e];++f)a.G[e][f]=a.G[e+1][f]}--a.t;if(0==a.t)ID(a.n);else{for(e=1;e<=a.t;++e){d=0;for(f=1;f<=a.z[e];++f)c=a.G[e][f], +c==b?++a.x[e]:(c>b&&--c,a.G[e][++d]=c);a.z[e]=d}e=1;a:for(;e<=a.y;++e)if(a.q[e][0]==b){for(f=e;f<a.y;++f)a.q[f][0]=a.q[f+1][0],a.q[f][1]=a.q[f+1][1];--a.y;break a}for(e=1;e<=a.y;++e)a.q[e][0]>b&&--a.q[e][0]}} +function mG(a,b){var c,d,e,f;c=a.H[b];d=a.I[b];for(e=b;e<a.u;++e)a.H[e]=a.H[e+1],a.I[e]=a.I[e+1],a.s[e]=a.s[e+1],a.B[e]=a.B[e+1],a.K[e]=a.K[e+1],a.N[e]=a.N[e+1],a.f[e]=a.f[e+1];--a.u;f=0;for(e=1;e<=a.z[c];++e)a.G[c][e]!=d&&(a.G[c][++f]=a.G[c][e]);a.z[c]=f;f=0;for(e=1;e<=a.z[d];++e)a.G[d][e]!=c&&(a.G[d][++f]=a.G[d][e]);a.z[d]=f;c<d&&(f=c,c=d,d=f);0==a.z[c]&&lG(a,c);0==a.z[d]&&lG(a,d)} +function eH(a){var b,c,d;if(!a.n.N){c=a.t;a:for(;1<=c;--c)if(d=a.G[c][1],1==a.c[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=WG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&lG(a,c)}}}function bH(a){var b;b=a.c.length;a.G=at([b,7]);a.z=v(I,k,-1,b,1);for(b=1;b<=a.t;++b)a.z[b]=0;for(b=1;b<=a.u;++b)6>a.z[a.H[b]]&&(a.G[a.H[b]][++a.z[a.H[b]]]=a.I[b]),6>a.z[a.I[b]]&&(a.G[a.I[b]][++a.z[a.I[b]]]=a.H[b])} +function gH(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(I,k,-1,a.u+1,1);o=v(dH,r,-1,a.t+1,2);for(h=1;h<=a.t;++h){o[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[WG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:o[h]=!0;break;case 18:o[h]=!0}}for(i=1;i<=a.u;++i)1==a.s[i]?a.i[i]=1:cH(a,i)?a.i[i]=2:3==a.s[i]&&(a.i[i]=3);i=1;a:for(;i<=a.u;++i)if(c[i]&&(f=a.H[i],g=a.I[i],o[f]&&o[g])){d=v(dH,r,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h], +e!=g&&o[e]&&(d[e]=!0);for(m=!1;;){for(h=1;h<=a.t;++h){m=!1;if(d[h]&&o[h]&&h!=f)for(l=1;l<=a.z[h];++l){e=a.G[h][l];if(e==g){b[f]=!0;b[g]=!0;a.i[i]=5;continue a}!d[e]&&o[e]&&(m=d[e]=!0)}if(m)break}if(!m)break}}}function AF(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=M(L(uE((a.J[b]+a.J[c])/2))),a.N[d]=M(L(uE((a.M[b]+a.M[c])/2)))}function fH(a,b){var c;for(c=1;c<=a.u;++c)XF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function VF(a,b){var c;c=(gF(),yD)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} +function cH(a,b){return 2==a.s[b]?!0:!1}function XF(a,b,c){var d,e,f,g;g=1;a.b=v(I,k,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.b[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.b[a.G[d][e]]&&(a.b[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} +function zG(a){var b,c;a.n.R=!0;if(a.n.Ib)a.k=-1,0==a.e[a.D]?a.e[a.D]=4:a.e[a.D]=0;else{for(b=1;b<=a.y;++b)if(a.D==a.q[b][0]){if(-1==a.n.y){for(;b<a.y;++b)a.q[b][0]=a.q[b+1][0],a.q[b][1]=a.q[b+1][1];--a.y}else c=a.n.y,a.n.q&&(a.n.gb||++a.r,c=a.r),a.q[b][1]=c;return}b=a.q.length;++a.y>b-1&&(b=at([b+5,2]),DE(a.q,b,a.q.length),a.q=b);a.q[a.y][0]=a.D;c=a.n.y;a.n.q&&(a.n.gb||++a.r,c=a.r);a.q[a.y][1]=c}}function wD(a){var b;a.y=0;a.r=0;KG(a);for(b=1;b<=a.t;++b)a.D=b,zG(a);a.D=0} +function kG(a){var b,c;b=v(xF,r,-1,4,1);yF(a,b);c=a.n.C.c;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function tF(a,b){var c,d,e,f,g,i,h,l;c=v(xF,r,-1,4,1);yF(a,c);d=c[0];e=c[1];i=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*i,l=-a.J[g]*i+a.M[g]*f,a.J[g]=h,a.M[g]=l;yF(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function IG(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e} +function pG(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&vE(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(Aa)&&(f=!0);-1<c.indexOf(ob)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Ub);g=zj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){i=Tn(c,d+1);try{a.n.y=DC(i,10)}catch(h){if(h=Gi(h),y(h,119))a.n.y=0;else throw h;}a.D=b;zG(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.c[b]=18,a.x[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, +g-0));a.c[b]=D(d,Db)?3:D(d,Ab)?2:D(d,dc)?4:D(d,kc)?5:D(d,mc)?7:D(d,zc)?8:D(d,Qb)?9:D(d,Jb)?10:D(d,Cb)?11:D(d,Wb)?12:D(d,Ub)?1:D(d,Bc)?13:D(d,Ec)?6:D(d,oc)?19:D(d,qc)?20:D(d,rc)?21:D(d,sc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=dE(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=dE(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=dE(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=dE(c,g++);for(;45==e;)--d,e=dE(c,g++)}a.A[b]=d}}} +function BD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new XC(b);try{for(;b.k=QC(b,b.b),b.k<b.j;)d=qE(DC(TC(b),10)).b,c=e=qE(DC(TC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Gi(f),y(f,119))fn(f);else throw f;}}function kH(a,b,c,d,e){b=WG(a,b,c);5!=a.i[b]&&cH(a,b)?d.b.b+=qb:3==a.s[b]?d.b.b+=ma:9==a.s[b]?(e=tb,a=a.f[b],null!=a&&(e=a),jn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Pc)} +function AG(a,b){var c,d;if(1==a.s[b])if(c=a.H[b],d=a.I[b],2>a.z[c]&&2>a.z[d])a.B[b]=0,tr(a.n,"Stereomarking meaningless on this bond !");else switch(a.B[b]){case 0:a.z[d]<=a.z[c]?a.B[b]=1:a.B[b]=3;break;case 1:a.B[b]=2;break;case 2:2<a.z[d]?a.B[b]=3:a.B[b]=1;break;case 3:a.B[b]=4;break;case 4:2<a.z[c]?a.B[b]=1:a.B[b]=3}else 2==a.s[b]?10==a.B[b]?a.B[b]=0:a.B[b]=10:tr(a.n,"Stereomarking allowed only on single and double bonds!")} +function iH(a,b,c,d,e){var f,g,i,h,l,m,o,n,q;if(!(2!=a.s[b]||5==a.i[b])&&(10==a.B[b]||a.n.p&&!e[b]))if(e=a.H[b],f=a.I[b],!(2>a.z[e]||2>a.z[f]||3<a.z[e]||3<a.z[f])){c[e]>c[f]&&(g=e,e=f,f=g);o=m=b=0;n=!1;for(l=1;l<=a.z[e];++l)g=a.G[e][l],g!=f&&(0==m?m=g:o=g);0<o&&c[m]>c[o]&&(g=m,m=o,o=g);h=WG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=WG(a,e,o),0!=d[h]?b=o:1==a.s[h]&&5!=a.i[h]&&(b=o));c[b]>c[e]&&(n=!0);i=o=m=0;for(l=1;l<=a.z[f];++l)g=a.G[f][l],g!=e&&(0==o?o=g:i=g);0<i&&c[o]<c[i]&&(g=o, +o=i,i=g);h=WG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=WG(a,f,i),1==a.s[h]&&5!=a.i[h]&&(m=i));if(!(0==b||0==m))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],l=Math.sqrt(h*h+g*g),0.001>l&&(l=0.001),g/=l,h/=l,o=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,q=(a.M[m]-a.M[e])*h-(a.J[m]-a.J[e])*g,2>(0>=o?0-o:o)||2>(0>=q?0-q:q))tr(a.n,"Not unique E/Z geometry !");else{i=WG(a,b,e);f=WG(a,m,f);m=1;if(0==d[i]){for(l=1;l<=a.z[b];++l)if(g=a.G[b][l],g!=e&&(h=WG(a,b,g),0!=d[h])){c[g]>c[b]?m=-d[h]:m=d[h];break}d[i]=m}0== +d[f]&&(0<o&&0<q||0>o&&0>q?d[f]=-d[i]:d[f]=d[i],n&&(d[f]=-d[f]))}}}function aH(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=WG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(cH(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function jH(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0} +function nG(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=aH(c,d);if(-1==e)c.x[d]=0;else{switch(c.c[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]= +4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]= +0}0>c.x[d]&&(c.x[d]=0)}}}function BF(a){TG(this);this.n=a;this.y=this.u=this.t=0} +function bG(a,b){var c,d,e,f,g,i,h;BF.call(this,a);f=j;i=$F(b);if(null!=i){h=new WC(b,i,!0);for(e=1;4>=e;++e)f=aG(h,i);g=qE(DC(Sn(f.substr(0,3)),10)).b;c=qE(DC(Sn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)BG(this),f=aG(h,i),this.J[e]=(new pE(mE(Sn(f.substr(0,10))))).b,this.M[e]=-(new pE(mE(Sn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Sn(f.substr(31,d-31)),pG(this,e,d),62<=f.length&&(f=Sn(f.substr(60,3)),0<f.length&&(f=qE(DC(f,10)).b,0<f&&(this.D=e,a.y=f,zG(this),this.D=0)));for(e=1;e<=c;++e)GG(this), +f=aG(h,i),this.H[e]=qE(DC(Sn(f.substr(0,3)),10)).b,this.I[e]=qE(DC(Sn(f.substr(3,3)),10)).b,g=qE(DC(Sn(f.substr(6,3)),10)).b,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=qE(DC(Sn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);bH(this);IG(this);zF(this);for(RD(this);(h.k=QC(h,h.b),h.k<h.j)&&!(null==(f=TC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new VC(f);TC(g);TC(g);i=qE(DC(TC(g),10)).b; +for(e=1;e<=i;++e)c=qE(DC(TC(g),10)).b,this.A[c]=qE(DC(TC(g),10)).b}if(0==f.indexOf("M APO")){g=new VC(f);TC(g);TC(g);i=qE(DC(TC(g),10)).b;for(e=1;e<=i;++e)c=qE(DC(TC(g),10)).b,f=qE(DC(TC(g),10)).b,this.D=c,$(this,0),pG(this,this.t,oc+f),this.D=0}}eH(this);RD(this)}} +function QD(a,b){var c,d,e,f,g;BF.call(this,a);0==b.indexOf(ga)&&(b=b.substr(1,b.length-1));vE(b,ga)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new VC(b);d=qE(DC(TC(f),10)).b;e=qE(DC(TC(f),10)).b;for(c=1;c<=d;++c)g=TC(f),BG(this),pG(this,this.t,g),this.J[c]=(new pE(mE(TC(f)))).b,this.M[c]=-(new pE(mE(TC(f)))).b;for(c=1;c<=e;++c)if(GG(this),this.H[c]=qE(DC(TC(f),10)).b,this.I[c]=qE(DC(TC(f),10)).b,this.s[c]=qE(DC(TC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else if(11==this.s[c]||12==this.s[c]||13==this.s[c]||14==this.s[c])this.B[c]=this.s[c],this.s[c]=9;bH(this);IG(this);zF(this)}catch(i){i=Gi(i);if(y(i,119)){i.xc();this.t=0;return}throw i;}eH(this);RD(this)}} +function dG(a,b,c){var d,e,f;BF.call(this,a);f=v(I,k,-1,b.t+1,1);for(a=1;a<=b.t;++a)b.b[a]==c&&(BG(this),this.c[this.t]=b.c[a],this.J[this.t]=b.J[a],this.M[this.t]=b.M[a],this.A[this.t]=b.A[a],this.x[this.t]=b.x[a],this.e[this.t]=b.e[a],this.d[this.t]=b.d[a],this.o[this.t]=b.o[a],f[a]=this.t);for(a=1;a<=b.u;++a)if(d=b.H[a],e=b.I[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))GG(this),this.s[this.u]=b.s[a],this.B[this.u]=b.B[a],this.H[this.u]=f[d],this.I[this.u]=f[e],this.f[this.u]=b.f[a];for(a= +1;a<=b.y;++a)d=b.q[a][0],d==c&&(++this.y,this.q[this.y][0]=f[d],this.q[this.y][1]=b.q[a][1]);this.k=b.k;RD(this);zF(this)} +function sG(a,b,c){var d,e,f,g,i;BF.call(this,a);for(a=1;a<=c;++a)this.t+=b[a].t,this.u+=b[a].u,this.y+=b[a].y;this.c=v(I,k,-1,this.t+1,1);this.A=v(I,k,-1,this.t+1,1);this.x=v(I,k,-1,this.t+1,1);this.e=v(I,k,-1,this.t+1,1);this.d=v(lt,r,1,this.t+1,0);this.J=v(xF,r,-1,this.t+1,1);this.M=v(xF,r,-1,this.t+1,1);this.o=v(lt,r,1,this.t+1,0);this.H=v(I,k,-1,this.u+1,1);this.I=v(I,k,-1,this.u+1,1);this.s=v(I,k,-1,this.u+1,1);this.f=v(lt,r,1,this.u+1,0);this.B=v(I,k,-1,this.u+1,1);this.q=at([this.y+1,2]); +f=i=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].t;++d)++e,this.c[e]=b[a].c[d],this.J[e]=b[a].J[d],this.M[e]=b[a].M[d],this.A[e]=b[a].A[d],this.x[e]=b[a].x[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.o[e]=b[a].o[d];for(d=1;d<=b[a].u;++d)++g,this.s[g]=b[a].s[d],this.B[g]=b[a].B[d],this.H[g]=b[a].H[d]+f,this.I[g]=b[a].I[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].y;++d)++i,this.q[i][0]=b[a].q[d][0]+f,this.q[i][1]=b[a].q[d][1];f=e}RD(this);zF(this)} +function nF(a){var 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