diff options
Diffstat (limited to 'public/jsme_bak/BA041AD18659B20123F3AF7BB55E586D.cache.html')
| -rw-r--r-- | public/jsme_bak/BA041AD18659B20123F3AF7BB55E586D.cache.html | 620 |
1 files changed, 620 insertions, 0 deletions
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if(2==f.B[i]||4==f.B[i]){q=ba*A;n=ba*w;for(h=0;10>h;++h)H=W-(W-O)/10*h,K=N-(N-o)/10*h,m=h/10,Y(g,L(J(Math.round(H+q*m))),L(J(Math.round(K-n*m))),L(J(Math.round(H-q*m))),L(J(Math.round(K+n*m))))}else Y(g,L(J(Math.round(W))),L(J(Math.round(N))),L(J(Math.round(O))),L(J(Math.round(o))))}}w=v(OE,r,-1,f.t+1,1);A=v(G,k,-1,f.t+1,1);for(i=1;i<=f.u;++i)h=f.H[i],m=f.I[i],l=f.J[h],o=f.J[m],++A[h],++A[m],w[h]=w[h]/ +A[h]+o/A[h],w[m]=w[m]/A[m]+l/A[m];dF(g,f.n.k);m=jF(f.n.n);N=v(xs,r,1,f.t+1,0);O=v(G,k,-1,f.t+1,1);o=v(G,k,-1,f.t+1,1);l=v(kF,r,97,f.t+1,0);for(i=1;i<=f.t;++i)h=lF(f,i),(null==h||1>h.length)&&(h=va),3==f.c[i]&&0<f.z[i]&&0==f.A[i]?(N[i]=h,O[i]=o[i]=xB(f.n.n,h),l[i]=mF(f,i,O[i],O[i],m,!1)):(W=w[i]<f.J[i],H=!0,1<A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/3&&(H=!1),2<A[i]&&(H=!1),1==A[i]&&(0>=w[i]-f.J[i]?0-(w[i]-f.J[i]):w[i]-f.J[i])<25*f.n.B/10&&(W=!0),n=h,K=j,f.n.Fb&&0<f.x[i]&&(K+=Vb, +1<f.x[i]&&(K+=f.x[i])),q=j,0!=f.A[i]&&(1<Nj(f.A[i])&&(q+=Nj(f.A[i])),0<f.A[i]?q+=wa:q+=Aa),W||!H?h=h+K+q+j:h=q+K+j+h,H||(n=h),N[i]=h,n=xB(f.n.n,n),q=xB(f.n.n,h),O[i]=n,o[i]=q,q=l[i]=mF(f,i,n,q,m,W),W=q.d+2+1,n=q.e+m+2,X(g,f.n.t),-1==f.k&&0!=f.e[i]&&X(g,(xE(),BE)[f.e[i]]),UA(g,q.d,q.e,q.c,q.b),1==f.k?0!=f.e[i]?X(g,(xE(),BE)[f.e[i]]):X(g,(gA(),mA)):X(g,(xE(),RC)[f.c[i]]),eF(g,h,W,n));for(h=1;h<=f.y;++h)i=f.q[h][0],n=O[i],q=o[i],W=L(J(LD(f.J[i]-n/2))),n=L(J(LD(f.M[i]+~~(m/2)-1))),X(g,(gA(),qA)),eF(g, 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+f.n.c&&(ba=g,i=K,A=H,ba.o&&(VE(ba,!1),WE(ba,iF(ba,i,A,5,!0)))),106==f.n.c&&nF(f,f.H[f.E],f.I[f.E]))){ba=0;for(i=1;i<=f.t;++i)0<f.b[i]&&++ba;if(ba>~~(f.t/2))for(i=1;i<=f.t;++i)0<f.b[i]?f.b[i]=0:f.b[i]=1;X(g,(gA(),nA));for(i=1;i<=f.t;++i)0<f.b[i]&&(q=l[i],UE(g,q.d,q.e,q.c,q.b))}}}a.z||(a.nb?(X(e,(gA(),lA)),Y(e,c-1,0,c-1,b-1)):(X(e,uA(ZC)),Y(e,c-1,0,c-1,b-1),X(e,ZC),Y(e,c-2,0,c-2,b-1),X(e,zE),Y(e,c-3,0,c-3,b-1)));a.Bb&&(d=~~((c-48)/2),X(e,(gA(),qA)),Y(e,d,~~(b/2),d+48,~~(b/2)),Y(e,d+48,~~(b/2),d+48- +6,~~(b/2)+6),Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new HA(Wb,0,13),a.W=new wB(a.T),null!=a.bb&&(d=xB(a.W,a.bb),c=L(J(Math.round((c-d)/2))),b-=13,X(e,(gA(),mA)),dF(e,a.T),eF(e,a.bb,c,b)));fF(a.Ob,a.cb,a.Y,2*a.Y+a.S)}} +function bF(a,b,c,d,e){var f,g,i,h,l;f=~~(a.Y/4);g=!1;h=v(G,k,-1,9,1);l=v(G,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]=I(c+a*Math.sin(i)),l[f]=I(d+a*Math.cos(i));f=e+1;b.o&&(VE(b,!1),WE(b,iF(b,h,l,f,2<f)));if(g){for(f=0;f<=e;++f)i=6.283185307179586/e*(f-0.5),h[f]=I(c+(a-3)*Math.sin(i)),l[f]=I(d+(a-3)*Math.cos(i));Y(b,h[0],l[0],h[1],l[1]);Y(b,h[2],l[2],h[3],l[3]);Y(b,h[4],l[4],h[5],l[5])}} +function oF(a){var b,c,d;if(a.mb){d=a.Lb.b;b=a.C.c;c=2*a.Y+a.S;X(d,ZC);UA(d,0,0,b,c);a.nb?(X(d,(gA(),lA)),c=13*(a.Y+a.S),UE(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,uA(ZC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,zE),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;13>=b;++b)TE(a,d,b,1),TE(a,d,b,2);a.c=c;fF(a.Ob,a.Lb,0,0)}} +function ZE(a,b,c,d,e){var f,g,i,h,l,m,o,n;l=~~(d/4);m=2+~~(l/2);g=2+l;n=c+~~(10*d/24);h=n+l;o=b+d;e?(i=2+b,f=m+b,g+=b):(f=o-m,i=o-2,g=o-g);Y(a,i,n,f,h);Y(a,g,n,f,h);i=~~(l/3);Y(a,f,n+i,f,h);f=d-m-4;h=270;e?(b+=m,e=270):(b=o-f-m,h*=-1,e=-90);YE(a,b,c+m-i,f,d-4-i-1,e,h)} +function pF(a,b){var c,d,e,f,g,i,h;dD(a);if(0==b.indexOf("$RXN")){a.Bb=!0;a.ib=!0;g=qF(b);h=new AC(b,g,!0);d=j;for(c=1;5>=c;++c)d=rF(h,g);c=HD(hC(Xn(d.substr(0,3)),10)).b;f=HD(hC(Xn(d.substr(3,3)),10)).b;rF(h,g);for(d=1;d<=c+f;++d){for(e=j;!(i=rF(h,g),null==i||D(i,"$MOL"));)e+=i+g;a.fb[++a.tb]=new sF(a,e)}NE(a,1,c,1);NE(a,c+1,c+f,3)}else{a.Bb=!1;a.Z=new sF(a,b);if(!a.Z||0==a.Z.t)return a.jb=!0,a.J="ERROR - problems in reading/processing MOL input",PC(a),!1;null!=a.i&&a.Z&&VC(a.Z,a.i,!0);null!=a.j&& +a.Z&&VC(a.Z,a.j,!1);g=tF(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 uF(a,a.Z,d)}a.e=1;a.Z=a.fb[a.e];NE(a,1,g,0)}PC(a);return!0} +function vF(a,b){var c,d,e,f,g,i,h,l;dD(a);c=f=0;l=new AC(b,"|>",!0);e=-1<b.indexOf(tb);i=1;g=tC(l);a.tb=0;for(d=1;d<=g;++d)if(h=xC(l),Xn(h),!D(h,bh))if(D(h,tb))++i,2==i?f=a.tb:3==i&&(c=a.tb+1);else{a.Z=new hD(a,h);if(0==a.Z.t)return jD(a,"ERROR - problems in reading/processing molecule !"),UB(),!1;++a.tb;a.e=a.tb;a.fb[a.tb]=a.Z}if(2==i)return jD(a,"ERROR - strange reaction - fixing !"),UB(),!1;if(3<i)return jD(a,"ERROR - strange reaction !"),UB(),!1;1<a.tb&&!e&&OC(a,xf);e&&!a.Bb&&OC(a,Zf);!e&&a.Bb&& +OC(a,Bf);e?(NE(a,1,f,1),NE(a,f+1,c-1,2),NE(a,c,a.tb,3)):NE(a,1,a.tb,0);PC(a);return!0}function Sq(a,b){a.jb=!0;a.J=b} +function Wq(a,b){var c,d;if(0==b)return!1;LE(a);c=a.c;a.c=b;if(300>=b)switch(a.mb=!0,a.kb=!0,b){case 102:$C(a);d=a.$;d.b=d.c;d.c.d=null;wF(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;xF(a,uE(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 $u("Cannot redo. Index is out of range."); +if(!d.b.d)throw new $u(Zb);d.b=d.b.d;xF(a,d.b.b);a.lb=!0;break;case 152:a.c=c;d=a.Db;d.b<d.d-1?(++d.b,d=Tt(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Sq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=OD(d),WC(a,d,!1),null!=a.rb&&CC(a.rb,null));break;case 151:a.c=c;d=a.Db;0<d.b?(--d.b,d=Tt(d,d.b)):d=null;null==d?(a.jb=!0,a.J=hc):(Sq(a,dc+(a.Db.b+1)+ea+a.Db.d),d=OD(d),WC(a,d,!1),null!=a.rb&&CC(a.rb,null));break;case 101:a.Gb&&oE(a.Gb);a.Gb=new yF(1,a);a.c=c;break;case 107:!a.zb?a.zb=new zF(a):a.zb.ac.d.hb?AF(a.zb.ac.d): +XC(a.zb);break;case 113:a.b&&oE(a.b);a.b=new yF(0,a);a.c=c;break;case 103:a.lb=!0;a.ob=!0;a.c=c;break;case 105:a.lb=!0;a.q&&a.gb&&(a.gb=!1,QC(a.Z),a.c=c);a.y=1;break;case 112:case 109:a.c=c;d=BF(a.Z);if(2==d){a.jb=!0;a.J="Copying the agent not possible !";break}d=v(OE,r,-1,4,1);PE(a.Z,d);a.lb=!0;a.Z=new EE(a.Z);d=I(~~((a.C.c-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;iD(a.Z);a.fb[++a.tb]=a.Z;a.e=a.tb;break;case 104:0<a.Z.D?(a.lb=!0,CF(a.Z,a.Z.D),a.Z.D=0,ME(a)):0<a.Z.E&&(a.lb=!0,DF(a.Z,a.Z.E), +a.Z.E=0,ME(a));EF(a.Z);break;case 213:a.c=c;if(!a.E){var e,f,g,i;i=new mB;for(d=a.G,e=0,f=d.length;e<f;++e)c=d[e],g=new fB(c),lB(i,g),g.d=c,Az(g.e,a);zy(a,i);a.E=i}FF(a.E.b,a,a.F.b,a.F.c)}else{a.kb=!0;a.mb=!0;switch(b){case 301:a.d=3;break;case 401:a.d=4;break;case 501:a.d=5;break;case 701:a.d=9;break;case 801:a.d=10;break;case 901:a.d=11;break;case 1001:a.d=12;break;case 601:a.d=8;break;case 1101:a.d=7;break;case 1300:a.d=1;break;case 1201:a.o&&(oE(a.o),a.o=null);0==a.Z.D&&(a.o=new yF(2,a));a.d= +18;break;case 1301:a.d=19;break;case 1302:a.d=20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.lb=!0,a.d!=a.Z.c[a.Z.D]&&18!=a.d&&(a.Z.c[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,ME(a)),18==a.d&&(d=ko((Tq(),Uq).ac.b.pb,Ug),GF(a.Z,a.Z.D,d),ME(a)),EF(a.Z))}PC(a);return!0} +function Oq(a){var b,c,d;d=kD(a);c=j;if(a.Bb){var e,f,g;g=ms([4,a.tb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.tb;++b)BF(a.fb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(HF(g[1][0],3)+HF(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+IF(a.fb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+IF(a.fb[g[3][b]],d)}else 1<a.tb&&(a.Z=new JF(a,a.fb,a.tb)),c=IF(a.Z,d),1<a.tb&&(a.Z=a.fb[a.e]);return c} +function KF(a,b,c,d){var e;e=c;var f=d,g,i;(g=LF(b),i=0!=(b.f&2),g||i)?(g=a.Bb?(!a.w&&(a.w=LC(a,!0)),a.w):(!a.v&&(a.v=LC(a,!1)),a.v),FF(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=MF(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<=MC+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",PC(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=Wq(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)CF(a.Z,a.Z.D),a.Z.D=0,ME(a);else{if(106==a.c)return!0;if(108==a.c)NF(a.Z,a.Z.D,0),ME(a);else if(157==a.c)NF(a.Z,a.Z.D,1),ME(a);else if(158==a.c)NF(a.Z,a.Z.D,-1),ME(a);else if(202==a.c||203==a.c||204==a.c||201==a.c||205==a.c)a.O=1,Z(a.Z,0),a.Z.F=a.Z.D,205==a.c?(a.Z.v=1,a.Z.j[1]=a.Z.t,a.Z.j[0]=a.Z.D,a.Z.E=0):ME(a);else if(206<= +a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(230==a.c)a.O=3,ME(a);else if(233<=a.c&&262>a.c)PF(a.Z,!1),ME(a),a.O=3;else if(107==a.c){if(a.zb.c)return!0;GF(a.Z,a.Z.D,ko(a.zb.f.ac.b.pb,Ug));ME(a)}else if(105==a.c)QF(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=ko((Tq(),Uq).ac.b.pb,Ug),1>d.length&&(d=Nc),GF(a.Z,a.Z.D,d)),ME(a)}else e=!1}else if(0<a.Z.D&&206<=a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(0<a.Z.E)if(104==a.c)DF(a.Z,a.Z.E),a.Z.E= +0,ME(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]])Sq(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;CF(d,c);d.b[c]=0}a.Z.E=0;ME(a)}else if(201==a.c)RF(a.Z,a.Z.E),ME(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),ME(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,ME(a);else if(204==a.c)a.Z.s[a.Z.E]=3,a.Z.B[a.Z.E]=0,ME(a);else if(206<= +a.c&&229>=a.c)a.O=2,OF(a.Z),ME(a);else if(107==a.c){if(!a.zb.c)return!0;d=ko(a.zb.f.ac.b.pb,Ug);a.Z.s[a.Z.E]=9;a.Z.f[a.Z.E]=d;ME(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 SE(a);a.Z=a.fb[a.tb];a.ob=!1;202<=a.c&&204>=a.c||205==a.c?(SF(a.Z),a.Z.u=0,a.Z.z[1]=0,a.Z.J[1]=c,a.Z.M[1]=d,a.Z.D=1,a.Z.F=1,a.O=1,Z(a.Z,0),205==a.c&&(a.Z.J[2]=c+21.65,a.Z.M[2]=d-12.5,a.Z.j[0]=1,a.Z.j[1]=2,a.Z.v=1)):206<=a.c&&229>=a.c? +(a.Z.L=c,a.Z.O=d,a.O=2,OF(a.Z)):300<a.c?(SF(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=ko((Tq(),Uq).ac.b.pb,Ug),1>d.length&&(d=Nc),GF(a.Z,1,d))):230==a.c?UC(a,null):233<=a.c&&262>a.c?(SF(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,PF(a.Z,!0)):UB();ME(a)}else e=!1;e&&(EF(a.Z),a.kb=!1,a.mb=!1,a.lb=!0,PC(a))}return e} +function TF(a,b,c,d){var e,f;if(a.z||!a.hb||LF(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=UF(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 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5==a.O&&(RE(a.Z),ME(a));0<a.O&&(a.D=!1,LE(a),a.lb=!0,EF(a.Z),YF(a.Z),PC(a),a.O=0,a.f=!1);if(CE&&(0!=a.Z.E||0!=a.Z.D))a.Z.E=0,a.Z.D=0,LE(a),a.lb=!0,PC(a);return!0}function LE(a){a.kb=!1;a.mb=!1;a.lb=!1} +function OC(a,b){var c,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Ab=!1:-1<b.indexOf("rbutton")&&(a.Ab=!0);-1<b.indexOf("nohydrogens")?a.Fb=!1:-1<b.indexOf("hydrogens")&&(a.Fb=!0);-1<b.indexOf("keephs")&&(a.N=!0);-1<b.indexOf("removehs")&&(a.N=!1);-1<b.indexOf("noquery")?a.yb=!1:-1<b.indexOf("query")&&(a.yb=!0);-1<b.indexOf(Bf)?a.Bb=!1:-1<b.indexOf(Zf)&&(a.Bb=!0);-1<b.indexOf("noautoez")?a.p=!1:-1<b.indexOf("autoez")&&(a.p=!0);-1<b.indexOf("nostereo")?a.Jb=!1:-1<b.indexOf("stereo")&&(a.Jb=!0); +-1<b.indexOf("nocanonize")?a.s=!1:-1<b.indexOf("canonize")&&(a.s=!0);-1<b.indexOf("nomultipart")?a.ib=!1:-1<b.indexOf(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,NE(a,1,a.tb,0));if(-1<b.indexOf("nodepict")){a.z= +!1;for(c=1;c<=a.tb;++c)ZF(a.fb[c]),QE(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&&++MC;PC(a)} +function PC(a){var b,c,d;b=vz(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=rz(a,d,c),hF(a),a.z||(a.Lb=rz(a,b.c,2*a.Y+a.S),oF(a),c=b.b-2*a.Y+a.S,1>c&&(c=1),a.Q=rz(a,a.Y,c),gF(a),a.I=rz(a,d,a.Y),cF(a))):(hF(a),a.z||(cF(a),a.D&&(oF(a),gF(a)),a.D=!0));a.kb=!0;a.mb=!0;a.lb=!0;a.jb=!0} +function bD(a,b){var c,d,e;e=j;for(d=1;d<=a.tb;++d){if(0<b&&(c=BF(a.fb[d]),c!=b))continue;c=a.fb[d];for(var f=void 0,g=void 0,i=void 0,h=void 0,l=g=f=void 0,m=void 0,i=void 0,m=j+c.t+ca+c.u,h=1;h<=c.t;++h){i=lF(c,h);c.n.M&&0<c.x[h]&&(i+=Vb,1<c.x[h]&&(i+=c.x[h]));0!=c.A[h]&&(0<c.A[h]?i+=wa:i+=Aa,1<Nj(c.A[h])&&(i+=Nj(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+=ca+i+ca+$F(0.055999999999999994*c.J[h],0,2)+ca+$F(0.055999999999999994*-c.M[h], 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if(245==a.n.c)Z(a,0),a.D=a.t,a.p=!0,Z(a,0),a.D=a.t,a.s[a.u]=3,Z(a,0),a.p=!1,c=3;else if(242==a.n.c)Z(a,0),a.D=a.t,a.p=!0,Z(a,0),a.s[a.u]=3,a.c[a.t]=4,a.p=!1,c=2;else if(254==a.n.c)Z(a,0),a.c[a.t]=9,c=1;else if(255==a.n.c)Z(a,0),a.c[a.t]=10,c=1;else if(256==a.n.c)Z(a,0),a.c[a.t]=11,c=1;else if(257==a.n.c)Z(a,0),a.c[a.t]=12,c=1;else if(258==a.n.c)Z(a,0),a.c[a.t]=4, +c=1;else if(259==a.n.c)Z(a,0),a.c[a.t]=5,c=1;else if(246==a.n.c)Z(a,0),a.D=a.t,Z(a,0),c=2;else if(247==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),c=3;else if(248==a.n.c)Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(a,0),a.D=a.t,Z(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;Z(a,0);e=a.J[a.t];g=a.M[a.t];CF(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)SF(a),a.c[a.t]=m.c[h],a.A[a.t]=m.A[h], 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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 OF(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])qG(a,i,f,h);else if(!a.n.gb&&!a.n.Hb)l=a.D,Z(a,0),a.D=a.t,qG(a,i,f,h);else{a.n.Hb=!1;if(209==a.n.c||221==a.n.c||223==a.n.c){Sq(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[nG(a,a.D,a.G[a.D][d])],2<d||1!=b){Sq(a.n,"ERROR - spiro ring not possible here !");a.n.O=9;return}b=v(OE,r,-1,2,1);oG(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)SF(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)SF(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)SF(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)XF(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[nG(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[nG(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(G,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]=L(J(LD((a.J[b]+a.J[e])/2))),a.N[c]=L(J(LD((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;XF(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]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/ +2)));a.N[a.u]=L(J(LD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(XF(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]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(LD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(XF(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]=L(J(LD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=L(J(LD((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]&&(CF(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&&pG(a,i);-1<l&&(a.D=l)} +function qG(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)SF(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 pG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=UF(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)} +function nG(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 rG(a,b,c){var d,e,f,g;e=dh;for(f=g=0;;){++g;for(d=1;d<=a.t;++d)if(lt(c[d])){e=c[d];break}for(d=1;d<=a.t;++d)lt(c[d])&&!$s(c[d],e)&&(e=c[d]);for(d=1;d<=a.t;++d)ft(c[d],e)&&(b[d]=g,c[d]=dh,++f);if(f==a.t)break}return g==a.t} +function QE(a){var b,c,d;b=v(OE,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{PE(a,b);c=~~(c/2)-L(J(Math.round(b[0])));d=~~(d/2)-L(J(Math.round(b[1])));if(!a.n.pb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;RE(a)}} +function PE(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 NF(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=sG(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&&Sq(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?Sq(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?Sq(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?Sq(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:Sq(a.n,"Charge change not possible on the halogen !");break;case 18:Sq(a.n, +"Use X button to change charge on the X atom !")}} +function tF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=v(G,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(G,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&&CF(a,c);QE(a);Sq(a.n,"Smaller part(s) removed !");return 1} +function UF(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 YF(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];EF(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),EF(a));4==a.s[d]&&(a.s[d]=1)}} +function mG(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 iD(a){var b;tG(a);b=a.s.length;a.K=v(G,k,-1,b,1);a.N=v(G,k,-1,b,1);RE(a);EF(a)} +function SF(a){var b,c;++a.t;a.t>a.c.length-1&&(c=a.c.length+10,b=v(G,k,-1,c,1),UD(a.c,b,a.c.length),a.c=b,b=v(G,k,-1,c,1),UD(a.A,b,a.A.length),a.A=b,b=v(G,k,-1,c,1),UD(a.x,b,a.x.length),a.x=b,b=v(G,k,-1,c,1),UD(a.e,b,a.e.length),a.e=b,b=v(xs,r,1,c,0),UD(a.d,b,a.d.length),a.d=b,b=v(xs,r,1,c,0),UD(a.o,b,a.o.length),a.o=b,b=v(OE,r,-1,c,1),UD(a.J,b,a.J.length),a.J=b,b=v(OE,r,-1,c,1),UD(a.M,b,a.M.length),a.M=b,b=ms([c,7]),UD(a.G,b,a.G.length),a.G=b,c=v(G,k,-1,c,1),UD(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 mF(a,b,c,d,e,f){var g;g=L(J(LD(a.J[b]-c/2)));f||(g-=d-c);a=L(J(LD(a.M[b]-~~(e/2))));return new hz(g-1-2,a-2,d+1+4,e+4)} +function XF(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=v(G,k,-1,b,1),UD(a.H,c,a.H.length),a.H=c,c=v(G,k,-1,b,1),UD(a.I,c,a.I.length),a.I=c,c=v(G,k,-1,b,1),UD(a.s,c,a.s.length),a.s=c,c=v(G,k,-1,b,1),UD(a.B,c,a.B.length),a.B=c,c=v(G,k,-1,b,1),UD(a.K,c,a.K.length),a.K=c,c=v(G,k,-1,b,1),UD(a.N,c,a.N.length),a.N=c,b=v(xs,r,1,b,0),UD(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 IF(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+=(xE(),aa);i+="JME 2013-04-10 "+new hE+"\n \n";i+=HF(a.t,3)+HF(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+=$F(0.055999999999999994*(a.J[e]-c),10,4)+$F(0.055999999999999994*(g-a.M[e]),10,4)+$F(0,10,4);h=lF(a,e);1==h.length?h+=" ":2==h.length?h+=ca:3<h.length&&(h="Q "); +i+=ca+h;d=0;0<a.A[e]&&4>a.A[e]?d=4-a.A[e]:0>a.A[e]&&-4<a.A[e]&&(d=4-a.A[e]);h=" 0"+HF(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+=HF(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:uG(a,e)&&(g=2),c=HF(a.H[e],3)+HF(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=HF(a.I[e],3)+HF(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=HF(a.I[e],3)+HF(a.H[e],3)),i+=c+HF(g,3)+HF(d,3)+" 0 0 0\n"; +for(e=1;e<=a.t;++e)0!=a.A[e]&&(i+="M CHG 1"+HF(e,4)+HF(a.A[e],4)+aa);return i+"M END\n"} +function aG(a){var b,c,d,e,f,g,i,h,l,m,o,n,q,w,H,A,K,O,W,ba,N,mc,Cc,Vf,sb,Jd,Kd,Ld,Va,Dc;o=v(G,k,-1,a.t+10,1);n=v(G,k,-1,a.t+10,1);l=v(G,k,-1,a.t+1,1);m=v(G,k,-1,7,1);sb=v(G,k,-1,a.t+1,1);w=v(vG,r,-1,a.t+1,2);H=v(vG,r,-1,a.u+1,2);mc=0;if(0==a.t)return j;tF(a,!0);Vf=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){Vf=!1;break}if(a.n.s&&Vf){wG(a);YF(a);xG(a,H);yG(a,w,H);var Cb,nd,$e,$b,se,od,pd,db,AH,Od,t,xa,Cm,Dm,Ks,gf,Na,Em,Fm,Gc,Gm;Cb=v(G,k,-1,a.t+1,1);nd=v(G,k,-1,a.t+1,1);db=v(zG,r,-1,a.t+1,3);var Ls=a.t,Hm, +oh,Ms,gg,uj,ye,hf;uj=v(zG,r,-1,Ls+2,3);ye=v(G,k,-1,100,1);hf=5;gg=0;ye[0]=3;uj[1]=fh;uj[2]=gh;Ms=2;if(!(3>Ls))for(;hf<ye[gg]*ye[gg];){oh=0;for(Hm=!0;Hm&&oh<=gg&&hf>=ye[oh]*ye[oh];)0==hf%ye[oh]?Hm=!1:++oh;if(Hm){uj[++Ms]=it(hf);if(Ms>=Ls)break;gg<ye.length-1&&(++gg,ye[gg]=hf)}hf+=2}for(t=1;t<=a.t;++t){for(xa=Fm=1;xa<=a.u;++xa)(a.H[xa]==t||a.I[xa]==t)&&(Fm*=a.i[xa]);Em=a.c[t];18==Em&&(Gm=a.o[t],od=Gm.charCodeAt(0)-65+1,pd=0,1<Gm.length&&(pd=Gm.charCodeAt(1)-97),0>od&&(od=0),0>pd&&(pd=0),Em=28*od+pd); +gf=0;-2>a.A[t]?gf=1:-2==a.A[t]?gf=2:-1==a.A[t]?gf=3:1==a.A[t]?gf=4:2==a.A[t]?gf=5:2<a.A[t]&&(gf=6);Gc=1;db[t]=it(Fm);Gc*=126;db[t]=dt(db[t],it(a.x[t]*Gc));Gc*=7;db[t]=dt(db[t],it(gf*Gc));Gc*=7;db[t]=dt(db[t],it(Em*Gc));Gc*=783;db[t]=dt(db[t],it(a.z[t]*Gc))}for(se=0;!rG(a,Cb,db);){Ks=!1;for(t=1;t<=a.t;++t)Cb[t]!=nd[t]&&(nd[t]=Cb[t],Ks=!0);if(Ks){for(t=1;t<=a.t;++t){db[t]=eh;for(xa=1;xa<=a.z[t];++xa)db[t]=mt(db[t],uj[Cb[a.G[t][xa]]])}se=0}else if(0<se){for(t=1;t<=a.t;++t)db[t]=eh;t=1;a:for(;t<=a.t- +1;++t)for(xa=t+1;xa<=a.t;++xa)if(Cb[t]==Cb[xa]){db[t]=fh;break a}}else{for(t=1;t<=a.t;++t){db[t]=eh;for(xa=1;xa<=a.z[t];++xa)$e=a.G[t][xa],db[t]=mt(db[t],it(a.c[$e]*a.i[nG(a,t,$e)]))}se=1}rG(a,Cb,db);for(t=1;t<=a.t;++t)db[t]=it(nd[t]*a.t+Cb[t])}for(t=1;t<=a.t;++t)nd[t]=Cb[t];for(Na=1;Na<=a.t;++Na)for(t=1;t<=a.t;++t)if(nd[t]==Na){a.c[0]=a.c[t];a.A[0]=a.A[t];a.J[0]=a.J[t];a.M[0]=a.M[t];a.z[0]=a.z[t];a.c[t]=a.c[Na];a.A[t]=a.A[Na];a.J[t]=a.J[Na];a.M[t]=a.M[Na];a.z[t]=a.z[Na];a.c[Na]=a.c[0];a.A[Na]=a.A[0]; +a.J[Na]=a.J[0];a.M[Na]=a.M[0];a.z[Na]=a.z[0];nd[t]=nd[Na];nd[Na]=Na;a.o[0]=a.o[t];a.o[t]=a.o[Na];a.o[Na]=a.o[0];a.e[0]=a.e[t];a.e[t]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[t];a.d[t]=a.d[Na];a.d[Na]=a.d[0];a.x[0]=a.x[t];a.x[t]=a.x[Na];a.x[Na]=a.x[0];break}for(t=1;t<=a.y;++t)a.q[t][0]=Cb[a.q[t][0]];for(t=1;t<=a.u;++t)a.H[t]=Cb[a.H[t]],a.I[t]=Cb[a.I[t]],a.H[t]>a.I[t]&&(Od=a.H[t],a.H[t]=a.I[t],a.I[t]=Od,1==a.B[t]?a.B[t]=3:2==a.B[t]?a.B[t]=4:3==a.B[t]?a.B[t]=1:4==a.B[t]&&(a.B[t]=2));for(t=1;t<a.u;++t){Dm=Cm= +a.t;$b=0;for(xa=t;xa<=a.u;++xa)a.H[xa]<Cm?(Cm=a.H[xa],Dm=a.I[xa],$b=xa):a.H[xa]==Cm&&a.I[xa]<Dm&&(Dm=a.I[xa],$b=xa);Od=a.H[t];a.H[t]=a.H[$b];a.H[$b]=Od;Od=a.I[t];a.I[t]=a.I[$b];a.I[$b]=Od;Od=a.s[t];a.s[t]=a.s[$b];a.s[$b]=Od;Od=a.B[t];a.B[t]=a.B[$b];a.B[$b]=Od;AH=a.f[t];a.f[t]=a.f[$b];a.f[$b]=AH}iD(a);EF(a);xG(a,H);yG(a,w,H)}else{xG(a,H);a.i=v(G,k,-1,a.u+1,1);for(q=1;q<=a.u;++q)a.i[q]=a.s[q]}c=1;a.b=v(G,k,-1,a.t+1,1);Dc=1;a.b[1]=1;for(ba=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!=sb[c]){Cc=!0;for(K=1;K<=mc;++K)if(o[K]==c&&n[K]==g||o[K]==g&&n[K]==c){Cc=!1;break}Cc&&(++mc,o[mc]=c,n[mc]=g)}}else m[++N]=g;if(0==N){if(Dc==a.t)break;c=l[ba--]}else if(1==N)sb[m[1]]=c,c=m[1],a.b[c]=++Dc;else{l[++ba]=c;e=0;for(q=1;q<=N;++q)if(h=nG(a,m[q],c),!H[h]){e=m[q];break}if(0==e)for(q=1;q<=N;++q)if(h=nG(a,m[q],c),2==a.i[h]||3==a.i[h]){e=m[q];break}0==e&&(e=m[1]);sb[e]=c;c=e;a.b[e]=++Dc}}sb=v(G,k,-1,a.t+1,1);b=v(G,k,-1,a.t+1,1);O=v(vG,r,-1,a.t+1,2);Jd=v(vG,r,-1,a.t+1,2);f=Dc=ba=0; +for(q=1;q<=a.t;++q)if(1==a.b[q]){c=q;break}a:for(;;){0<f&&(sb[c]=f);b[++Dc]=c;for(a.b[c]=0;;){N=e=0;W=a.t+1;q=1;b:for(;q<=a.z[c];++q){g=a.G[c][q];for(A=1;A<=mc;++A)if(o[A]==g&&n[A]==c||o[A]==c&&n[A]==g)continue b;0<a.b[g]&&(++N,a.b[g]<W&&(e=g,W=a.b[g]))}if(0==e){if(0==ba)break a;Jd[c]=!0;c=l[ba--]}else break}f=c;c=e;1<N&&(l[++ba]=f,O[e]=!0)}Kd=v(G,k,-1,a.u+1,1);Ld=v(G,k,-1,a.t+1,1);if(a.n.Jb){var CH=sb,NL=mc,Ns,DH,ph,ze,Os,Ps,Ma,vj,Qs;ph=v(G,k,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)ph[b[Ma]]=Ma;Os=v(vG, +r,-1,a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)Ns=b[Ma],DH=CH[Ns],ze=nG(a,Ns,DH),0!=ze&&(AG(a,ze,ph,Kd,H),Os[ze]=!0);for(Ma=1;Ma<=a.u;++Ma)Os[Ma]||AG(a,Ma,ph,Kd,H);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){Ps=Qs=0;for(vj=1;vj<=a.z[Ma];++vj){ze=nG(a,Ma,a.G[Ma][vj]);if(5==a.i[ze])continue a;1==a.s[ze]&&0!=BG(a,ze,Ma)&&++Qs;2==a.s[ze]&&(Ps=a.G[Ma][vj])}if(0!=Qs)if(0<Ps){var ha=a,FH=Ma,jf=ph,Tc=Ld,oc=void 0,wj=void 0,Hc=void 0,Ae=void 0,Ic=void 0,Im=void 0,Jm=void 0,Km=void 0,Pd=void 0,Uc=void 0,Vc=void 0, +Rs=void 0,xj=void 0,Qd=void 0,yj=void 0,Be=void 0,zj=void 0,Ss=void 0,Aj=void 0,Ce=void 0,GH=void 0,kf=void 0,HH=void 0,Ts=void 0,Bj=void 0,lf=void 0,Vc=1,wj=FH,oc=v(G,k,-1,ha.t+1,1);for(oc[1]=FH;;){Rs=!1;for(Uc=1;Uc<=ha.z[wj];++Uc)if(Hc=ha.G[wj][Uc],!(Hc==oc[1]||Hc==oc[Vc-1]))if(Ae=nG(ha,wj,Hc),2==ha.s[Ae]&&5!=ha.i[Ae]){wj=oc[++Vc]=Hc;Rs=!0;break}if(!Rs)break}if(!(0==Vc%2||2>ha.z[oc[Vc]]||3<ha.z[oc[Vc]])){lf=oc[1];Ic=oc[~~((Vc+1)/2)];Pd=oc[Vc];kf=Ce=Be=Qd=0;Ts=Ss=!1;for(Uc=1;Uc<=ha.z[lf];++Uc)Hc= +ha.G[lf][Uc],Ae=nG(ha,lf,Hc),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Qd?Qd=Hc:Be=Hc);0<jf[Be]&&jf[Qd]>jf[Be]&&(Im=Qd,Qd=Be,Be=Im);xj=Qd;0==Qd&&(xj=Be,Ss=!0);for(Uc=1;Uc<=ha.z[Pd];++Uc)Hc=ha.G[Pd][Uc],Ae=nG(ha,Pd,Hc),1!=ha.s[Ae]||5==ha.i[Ae]||(0==Ce?Ce=Hc:kf=Hc);0<jf[kf]&&jf[Ce]>jf[kf]&&(Im=Ce,Ce=kf,kf=Im);Aj=Ce;0==Ce&&(Aj=kf,Ts=!0);yj=BG(ha,nG(ha,lf,Qd),lf);zj=BG(ha,nG(ha,lf,Be),lf);GH=BG(ha,nG(ha,Pd,Ce),Pd);HH=BG(ha,nG(ha,Pd,kf),Pd);1<(0>yj+zj?-(yj+zj):yj+zj)||0!=GH||0!=HH?Sq(ha.n,"Bad stereoinfo on allene !"): +(Jm=ha.J[oc[Vc-1]]-ha.J[Pd],Km=ha.M[oc[Vc-1]]-ha.M[Pd],Bj=Math.sqrt(Jm*Jm+Km*Km),0.001>Bj&&(Bj=0.001),0<(ha.M[Aj]-ha.M[oc[Vc-1]])*(Jm/Bj)-(ha.J[Aj]-ha.J[oc[Vc-1]])*(Km/Bj)?Tc[Ic]=1:Tc[Ic]=-1,Ss&&(Tc[Ic]*=-1),Ts&&(Tc[Ic]*=-1),xj==Qd&&0>yj&&(Tc[Ic]*=-1),xj==Be&&0>zj&&(Tc[Ic]*=-1),jf[xj]>jf[Aj]&&(Tc[Ic]*=-1))}}else b:{var ob=a,Ya=Ma,Us=CH,IH=ph,JH=o,KH=n,OL=NL,Lm=Ld,Mm=void 0,Wc=void 0,Vs=void 0,qh=void 0,Ba=void 0,rh=void 0,rd=void 0,Cj=void 0,Rd=void 0,Lb=void 0,da=void 0,$=void 0,De=void 0,Nm=void 0, +Xc=void 0,F=void 0,Om=void 0,$=v(G,k,-1,4,1),Nm=v(G,k,-1,4,1),Dj=void 0,Yc=void 0,Pm=void 0,Qm=void 0,Ws=void 0,Ej=void 0,Ej=-1;0<Us[Ya]&&($[++Ej]=Us[Ya]);for(Yc=1;Yc<=OL;++Yc)JH[Yc]==Ya&&($[++Ej]=KH[Yc]),KH[Yc]==Ya&&($[++Ej]=JH[Yc]);for(Yc=Ej+1;Yc<ob.z[Ya];++Yc){Ws=ob.t+1;Pm=1;c:for(;Pm<=ob.z[Ya];++Pm){Dj=ob.G[Ya][Pm];for(Qm=0;Qm<Yc;++Qm)if(Dj==$[Qm])continue c;IH[Dj]<Ws&&(Ws=IH[Dj],$[Yc]=Dj)}}0==Us[Ya]&&0<ob.x[Ya]?($[3]=$[2],$[2]=$[1],$[1]=$[0],$[0]=-1):0<ob.x[Ya]&&($[3]=$[2],$[2]=$[1],$[1]=-1); +for(Ba=Cj=rh=qh=Om=rd=Lb=0;4>Ba;++Ba)0>=$[Ba]||(Mm=nG(ob,Ya,$[Ba]),Nm[Ba]=BG(ob,Mm,Ya),0<Nm[Ba]?(++Lb,Om=$[Ba],rh=$[Ba]):0>Nm[Ba]?(++rd,qh=$[Ba],rh=$[Ba]):Cj=$[Ba]);Rd=Lb+rd;F=v(G,k,-1,4,1);Xc=0;if(3==ob.z[Ya]){if(1==Lb&&1==rd||3==Rd&&0<Lb&&0<rd){Sq(ob.n,"Error in C3H stereospecification !");break b}De=$[0];1==Rd?De=rh:2==Rd&&(De=Cj);da=lG(ob,Ya,De,$);F[0]=rh;F[1]=-1;F[2]=da[2];F[3]=da[1];0<Lb?Xc=1:Xc=-1}else if(4==ob.z[Ya])if(1==Rd)da=lG(ob,Ya,rh,$),F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0< +Lb?Xc=1:Xc=-1;else{De=$[0];1<Cj&&(De=Cj);1==Lb?De=Om:1==rd&&(De=qh);da=lG(ob,Ya,De,$);Wc=v(G,k,-1,4,1);for(Ba=0;4>Ba;++Ba)Mm=nG(ob,Ya,da[Ba]),Wc[Ba]=BG(ob,Mm,Ya);if(4==Rd){if(0==Lb||0==rd){Sq(ob.n,"Error in C4 stereospecification !");break b}if(1==Lb||1==rd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],Xc=Wc[0];else{for(Ba=0;4>Ba;++Ba)-1==Wc[Ba]&&(Wc[Ba]=0);Rd=2}}else if(3==Rd)if(3==Lb||3==rd)F[0]=da[0],F[1]=da[3],F[2]=da[2],F[3]=da[1],0<Lb?Xc=-1:Xc=1;else{1==Lb?Lb=Vs=1:rd=Vs=-1;for(Ba=0;4>Ba;++Ba)Wc[Ba]== +Vs&&(Wc[Ba]=0);Rd=2}if(2==Rd)if(1==Lb&&1==rd)da[1]==qh?(da[1]=da[2],da[2]=da[3]):da[2]==qh&&(da[2]=da[3]),F[0]=Om,F[1]=qh,F[2]=da[2],F[3]=da[1],Xc=1;else{if(Wc[0]==Wc[1]||Wc[1]==Wc[2]){Sq(ob.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Wc[0]?(F[0]=da[0],F[1]=da[2],F[2]=da[1],F[3]=da[3]):(F[0]=da[1],F[1]=da[3],F[2]=da[2],F[3]=da[0]);1<Lb?Xc=1:Xc=-1}}var jb=void 0;$[0]==F[1]?(jb=F[0],F[0]=F[1],F[1]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[0]==F[2]?(jb=F[2],F[2]=F[0],F[0]=jb,jb=F[1],F[1]=F[3],F[3]= +jb):$[0]==F[3]&&(jb=F[3],F[3]=F[0],F[0]=jb,jb=F[1],F[1]=F[2],F[2]=jb);$[1]==F[2]?(jb=F[1],F[1]=F[2],F[2]=jb,jb=F[2],F[2]=F[3],F[3]=jb):$[1]==F[3]&&(jb=F[1],F[1]=F[3],F[3]=jb,jb=F[2],F[2]=F[3],F[3]=jb);F[2]==$[2]?Lm[Ya]=1:F[2]==$[3]?Lm[Ya]=-1:Sq(ob.n,"Error in stereoprocessing ! - t30");Lm[Ya]*=Xc}}}Va=new TD;i=v(G,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];O[c]&&(Va.b.b+=ta);0<sb[q]&&CG(a,c,sb[c],Va,Kd);var sh=w[c],Eb=void 0,Fj=void 0,th=void 0,S=void 0,S=Nc,Eb=!1;0!=a.A[c]&& +(Eb=!0);0!=Ld[c]&&(Eb=!0);th=-1;for(Fj=1;Fj<=a.y;++Fj)if(a.q[Fj][0]==c){th=a.q[Fj][1];break}-1<th&&(Eb=!0);a.n.Ib&&0<a.e[c]&&(Eb=!0,th=1);switch(a.c[c]){case 2:S=Bb;break;case 3:sh?S="c":S=Hb;break;case 4:sh?(S=yf,0<a.x[c]&&(Eb=!0)):S=ec;break;case 5:sh?S="o":S=lc;break;case 7:sh?(S="p",0<a.x[c]&&(Eb=!0)):S=pc;break;case 8:sh?S=kg:S=Ac;break;case 13:sh?S=og:S=Ec;Eb=!0;break;case 6:S=Fc;Eb=!0;break;case 9:S=Rb;break;case 10:S=Mb;break;case 11:S=Gb;break;case 12:S=Xb;break;case 1:S=Vb;Eb=!0;break;case 19:S= +qc;Eb=!0;break;case 20:S=rc;Eb=!0;break;case 21:S=sc;Eb=!0;break;case 22:S=tc;Eb=!0;break;case 18:Eb=!0,S=a.o[c],(D(S,va)||D(S,Sc)||D(S,xb))&&(Eb=!1)}Eb&&(S=Oc+S,1==Ld[c]?S+=vb:-1==Ld[c]&&(S+=wb),1==a.x[c]?S+=Vb:1<a.x[c]&&(S+=Vb+a.x[c]),0!=a.A[c]&&(0<a.A[c]?S+=wa:S+=Aa,1<Nj(a.A[c])&&(S+=Nj(a.A[c]))),-1<th&&(S+=mb+th),S+=Qc);mn(Va.b,S);for(A=1;A<=mc;++A)if(o[A]==c||n[A]==c)d=n[A],d==c&&(d=o[A]),i[c]<i[d]&&CG(a,o[A],n[A],Va,Kd),9<A&&(Va.b.b+="%"),ln(Va,j+(new R(A)).b);Jd[c]&&(Va.b.b+=ua)}return Va.b.b} +function CF(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)$C(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 DF(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]&&CF(a,c);0==a.z[d]&&CF(a,d)} +function wG(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=nG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Jb)&&CF(a,c)}}}function tG(a){var b;b=a.c.length;a.G=ms([b,7]);a.z=v(G,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 yG(a,b,c){var d,e,f,g,i,h,l,m,o;a.i=v(G,k,-1,a.u+1,1);o=v(vG,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[nG(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:uG(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(vG,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 RE(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=L(J(LD((a.J[b]+a.J[c])/2))),a.N[d]=L(J(LD((a.M[b]+a.M[c])/2)))}function xG(a,b){var c;for(c=1;c<=a.u;++c)nF(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}function lF(a,b){var c;c=(xE(),SC)[a.c[b]];18==a.c[b]&&(c=a.o[b]);return c} +function uG(a,b){return 2==a.s[b]?!0:!1}function nF(a,b,c){var d,e,f,g;g=1;a.b=v(G,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 QF(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=ms([b+5,2]),UD(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 QC(a){var b;a.y=0;a.r=0;aG(a);for(b=1;b<=a.t;++b)a.D=b,QF(a);a.D=0} +function BF(a){var b,c;b=v(OE,r,-1,4,1);PE(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 KE(a,b){var c,d,e,f,g,i,h,l;c=v(OE,r,-1,4,1);PE(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;PE(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]} +function ZF(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 GF(a,b,c){var d,e,f,g,i;if(0==c.indexOf(Oc)&&ND(c,Qc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(ya)&&(f=!0);-1<c.indexOf(pb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(mb);e=c.indexOf(Vb);g=Mj(c.indexOf(wa),c.indexOf(Aa));if(-1<d){i=fo(c,d+1);try{a.n.y=hC(i,10)}catch(h){if(h=Hi(h),y(h,118))a.n.y=0;else throw h;}a.D=b;QF(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,Hb)?3:D(d,Bb)?2:D(d,ec)?4:D(d,lc)?5:D(d,pc)?7:D(d,Ac)?8:D(d,Rb)?9:D(d,Mb)?10:D(d,Gb)?11:D(d,Xb)?12:D(d,Vb)?1:D(d,Ec)?13:D(d,Fc)?6:D(d,qc)?19:D(d,rc)?20:D(d,sc)?21:D(d,tc)?22:18;18==a.c[b]&&(a.o[b]=d);c+=ca;d=0;0<e&&(d=1,e=MD(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.x[b]=d);d=0;if(0<g&&(e=MD(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=MD(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=MD(c,g++);for(;45==e;)--d,e=MD(c,g++)}a.A[b]=d}}} +function VC(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new BC(b);try{for(;b.k=uC(b,b.b),b.k<b.j;)d=HD(hC(xC(b),10)).b,c=e=HD(hC(xC(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Hi(f),y(f,118))jn(f);else throw f;}}function CG(a,b,c,d,e){b=nG(a,b,c);5!=a.i[b]&&uG(a,b)?d.b.b+=rb:3==a.s[b]?d.b.b+=la:9==a.s[b]?(e=ub,a=a.f[b],null!=a&&(e=a),mn(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Pc)} +function RF(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,Sq(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:Sq(a.n,"Stereomarking allowed only on single and double bonds!")} +function AG(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=nG(a,e,m);0!=d[h]?b=m:1==a.s[h]&&5!=a.i[h]&&(b=m);0==b&&(h=nG(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=nG(a,f,o);1==a.s[h]&&5!=a.i[h]&&0==d[h]&&(m=o);0==m&&(h=nG(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))Sq(a.n,"Not unique E/Z geometry !");else{i=nG(a,b,e);f=nG(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=nG(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 sG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=nG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(uG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function BG(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 EF(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=sG(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 SE(a){kG(this);this.n=a;this.y=this.u=this.t=0} +function sF(a,b){var c,d,e,f,g,i,h;SE.call(this,a);f=j;i=qF(b);if(null!=i){h=new AC(b,i,!0);for(e=1;4>=e;++e)f=rF(h,i);g=HD(hC(Xn(f.substr(0,3)),10)).b;c=HD(hC(Xn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)SF(this),f=rF(h,i),this.J[e]=(new GD(DD(Xn(f.substr(0,10))))).b,this.M[e]=-(new GD(DD(Xn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Xn(f.substr(31,d-31)),GF(this,e,d),62<=f.length&&(f=Xn(f.substr(60,3)),0<f.length&&(f=HD(hC(f,10)).b,0<f&&(this.D=e,a.y=f,QF(this),this.D=0)));for(e=1;e<=c;++e)XF(this), +f=rF(h,i),this.H[e]=HD(hC(Xn(f.substr(0,3)),10)).b,this.I[e]=HD(hC(Xn(f.substr(3,3)),10)).b,g=HD(hC(Xn(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=HD(hC(Xn(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);tG(this);ZF(this);QE(this);for(iD(this);(h.k=uC(h,h.b),h.k<h.j)&&!(null==(f=xC(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new zC(f);xC(g);xC(g);i=HD(hC(xC(g),10)).b; +for(e=1;e<=i;++e)c=HD(hC(xC(g),10)).b,this.A[c]=HD(hC(xC(g),10)).b}if(0==f.indexOf("M APO")){g=new zC(f);xC(g);xC(g);i=HD(hC(xC(g),10)).b;for(e=1;e<=i;++e)c=HD(hC(xC(g),10)).b,f=HD(hC(xC(g),10)).b,this.D=c,Z(this,0),GF(this,this.t,qc+f),this.D=0}}wG(this);iD(this)}} +function hD(a,b){var c,d,e,f,g;SE.call(this,a);0==b.indexOf(fa)&&(b=b.substr(1,b.length-1));ND(b,fa)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new zC(b);d=HD(hC(xC(f),10)).b;e=HD(hC(xC(f),10)).b;for(c=1;c<=d;++c)g=xC(f),SF(this),GF(this,this.t,g),this.J[c]=(new GD(DD(xC(f)))).b,this.M[c]=-(new GD(DD(xC(f)))).b;for(c=1;c<=e;++c)if(XF(this),this.H[c]=HD(hC(xC(f),10)).b,this.I[c]=HD(hC(xC(f),10)).b,this.s[c]=HD(hC(xC(f),10)).b,-1==this.s[c])this.s[c]=1,this.B[c]=1;else if(-2==this.s[c])this.s[c]= +1,this.B[c]=2;else if(-5==this.s[c])this.s[c]=2,this.B[c]=10;else 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