RubyGems - lazar-gui - Versions diffs - 1.0.2 → 1.1.3 - Mend

lazar-gui 1.0.2 → 1.1.3

Files changed (185) hide show

data/public/jsme/1AFB129BECD672F835F8C27B14A9D8F2.cache.html DELETED

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-Y(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.z&&(a.T=new vA(Vb,0,13),a.W=new mB(a.T),null!=a.bb&&(d=nB(a.W,a.bb),c=N(M(Math.round((c-d)/2))),b-=13,X(e,(Tz(),$z)),tD(e,a.T),uD(e,a.bb,c,b)));vD(a.Ub,a.cb,a.Y,2*a.Y+a.S)}}
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-function HD(a){var b,c,d;if(a.nb){d=a.Qb.a;b=a.C.b;c=2*a.Y+a.S;X(d,CC);JA(d,0,0,b,c);a.ob?(X(d,(Tz(),Yz)),c=14*(a.Y+a.S),jD(d,c,0,b-c-1,2*a.Y+a.S-1)):(X(d,iA(CC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,DC),Y(d,0,0,b-1,0));c=a.c;233<=a.c&&262>=a.c&&(a.c=213);for(b=1;14>=b;++b)iD(a,d,b,1),iD(a,d,b,2);a.c=c;vD(a.Ub,a.Qb,0,0)}}
-function oD(a,b,c,d,e){var f,g,j,h,n,o,r,q;n=~~(d/4);o=2+~~(n/2);g=2+n;q=c+~~(10*d/24);h=q+n;r=b+d;e?(j=2+b,f=o+b,g+=b):(f=r-o,j=r-2,g=r-g);Y(a,j,q,f,h);Y(a,g,q,f,h);j=~~(n/3);Y(a,f,q+j,f,h);f=d-o-4;h=270;e?(b+=o,e=270):(b=r-f-o,h*=-1,e=-90);nD(a,b,c+o-j,f,d-4-j-1,e,h)}
-function ID(a,b,c){var d,e,f,g,j,h;JD(a,c);if(0==b.indexOf("$RXN")){a.Fb=!0;a.jb=!0;j=KD(b);b=new uC(b,j,!0);e=l;for(d=1;5>=d;++d)e=LD(b,j);d=MD($B(co(e.substr(0,3)),10)).a;g=MD($B(co(e.substr(3,3)),10)).a;LD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=LD(b,j),null==h||F(h,"$MOL"));)f+=h+j;a.fb[++a.ub]=new ND(a,f)}aD(a,1,d,1);aD(a,d+1,d+g,3)}else{a.Fb=!1;a.Z=new ND(a,b);if(!a.Z||0==a.Z.t)return a.kb=!0,a.J="ERROR - problems in reading/processing MOL input",YC(a),!1;null!=a.i&&a.Z&&OD(a.Z,a.i,!0);null!=a.j&&
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-function Oq(a,b){var c,d;if(0==b)return!1;XC(a);c=a.c;a.c=b;if(300>=b)switch(a.nb=!0,a.lb=!0,b){case 102:fD(a);break;case 110:a.mb=!0;a.c=c;a.$.a!=a.$.b&&a.$.a.b!=a.$.b?a.f&&(++a.ub,a.e=a.ub,a.f=!1):(a.kb=!0,a.J="No more undo");if(!(a.$.a!=a.$.b&&a.$.a.b!=a.$.b))break;RD(a,SD(a.$));a.mb=!0;break;case 111:a.c=c;if(a.$.a.c)a.f&&(++a.ub,a.e=a.ub,a.f=!1);else{a.kb=!0;a.J="No more redo";break}if(!a.$.a.c)break;d=a.$;if(!d.a.c)throw new $u("Cannot redo. Index is out of range.");if(!d.a.c)throw new $u(Yb);
-d.a=d.a.c;RD(a,d.a.a);a.mb=!0;break;case 152:a.c=c;d=a.Hb;d.a<d.c-1?(++d.a,d=Vt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Kq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=TD(d),UD(a,d,!1,!0),null!=a.sb&&wC(a.sb,null));break;case 151:a.c=c;d=a.Hb;0<d.a?(--d.a,d=Vt(d,d.a)):d=null;null==d?(a.kb=!0,a.J=hc):(Kq(a,dc+(a.Hb.a+1)+ca+a.Hb.c),d=TD(d),UD(a,d,!1,!0),null!=a.sb&&wC(a.sb,null));break;case 101:a.Lb&&VD(a.Lb);a.Lb=new WD(1,a);a.c=c;break;case 107:!a.Db?a.Db=new XD(a):a.Db.gc.c.$?YD(a.Db.gc.c):ZD(a.Db);break;case 114:a.b&&
-VD(a.b);a.b=new WD(0,a);a.c=c;break;case 103:a.mb=!0;a.pb=!0;a.c=c;break;case 105:a.mb=!0;a.q&&a.gb&&(a.gb=!1,$D(a.Z),a.c=c);a.y=1;break;case 109:a.c=c;d=aE(a.Z);if(2==d){a.kb=!0;a.J="Copying the agent not possible !";break}d=y(bD,m,-1,4,1);cD(a.Z,d);a.mb=!0;a.Z=new PC(a.Z);d=K(~~((a.C.b-a.Y)/2)-d[0]);for(c=1;c<=a.Z.t;++c)a.Z.J[c]+=2*d;bE(a.Z);a.fb[++a.ub]=a.Z;a.e=a.ub;break;case 104:0<a.Z.D?(a.mb=!0,cE(a.Z,a.Z.D),a.Z.D=0,ZC(a)):0<a.Z.E&&(a.mb=!0,dE(a.Z,a.Z.E),a.Z.E=0,ZC(a));eE(a.Z);break;case 213:a.c=
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-20;break;case 1303:a.d=21;break;case 1304:a.d=22}0<a.Z.D&&(a.mb=!0,a.d!=a.Z.b[a.Z.D]&&18!=a.d&&(a.Z.b[a.Z.D]=a.d,a.Z.A[a.Z.D]=0,a.Z.x[a.Z.D]=0,ZC(a)),18==a.d&&(d=jo((Lq(),Mq).gc.a.gb,bh),fE(a.Z,a.Z.D,d),ZC(a)),eE(a.Z))}YC(a);return!0}
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-(a.z=!0,a.Y=0,a.cb=null,aD(a,1,a.ub,0));if(-1<b.indexOf("nodepict")){a.z=!1;for(d=1;d<=a.ub;++d)CE(a.fb[d]),dD(a.fb[d]);a.B=1;a.Y=24;a.Z&&(a.Z.w=!0)}-1<b.indexOf("xbutton")&&(a.Rb=!0);-1<b.indexOf("noxbutton")&&(a.Rb=!1);d=a.vb;-1<b.indexOf("nopaste")?a.vb=!1:-1<b.indexOf(Tf)&&(a.vb=!0);d!=a.vb&&(a.v=null,a.w=null);-1<b.indexOf(rd)&&(a.A=!0);-1<b.indexOf("noborder")&&(a.A=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.qb=!0);-1<b.indexOf("jmeh")&&
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-return}for(d=1;d<=a.z[a.D];++d)if(b=a.s[MG(a,a.D,a.G[a.D][d])],2<d||1!=b){Kq(a.n,"ERROR - spiro ring not possible here !");a.n.O=9;return}b=y(bD,m,-1,2,1);NG(a,a.D,h,b);e=a.J[a.D]-b[0];g=a.M[a.D]-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)rE(a),r=f*d+1.5707963267948966,a.J[a.t]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.M[a.t]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*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],o=b,b=c,c=o);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];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.M[d]-a.M[b])*e-(a.J[d]-a.J[b])*g&&(u=-u,o=0);q=a.J[b]+r*e-u*g;u=a.M[b]+u*e+r*g;for(d=1;d<=j;++d)rE(a),r=f*(d+0.5)+3.141592653589793*o,a.J[a.t]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.M[a.t]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j-1&&(a.J[a.t]=
-a.J[c],a.M[a.t]=a.M[c])):(d==j-1&&(a.J[a.t]=a.J[b],a.M[a.t]=a.M[b]),d==j&&(a.J[a.t]=a.J[c],a.M[a.t]=a.M[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)rE(a),r=f*(d-b),a.J[a.t]=a.L+h*Math.sin(r),a.M[a.t]=a.O+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)yE(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[MG(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[MG(a,a.I[a.E],h)]){b=!0;break}b||(a.s[a.E]=2)}a.s[a.u-4]=2;a.b[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.b[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.b[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.b[a.t-2]=5);h=y(I,s,-1,a.t+1,1);for(f=1;f<=j;++f)b=a.t-j+f,c=a.u-j+f,a.G[b][1]=b-1,a.G[b][2]=b+1,b=a.H[c],e=a.I[c],a.K[c]=N(M(zD((a.J[b]+a.J[e])/2))),a.N[c]=N(M(zD((a.M[b]+a.M[e])/
-2)));a.G[a.t-j+1][1]=a.t;a.G[a.t][2]=a.t-j+1;for(f=a.t-j+1;f<=a.t;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.t-j;++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-j;f=g+1;a:for(;f<=g+j;++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;yE(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]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/
-2)));a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))}else 0<h[b]?(yE(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]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2)))):0<h[e]&&(yE(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]=N(M(zD((a.J[a.H[a.u]]+a.J[a.I[a.u]])/2))),a.N[a.u]=N(M(zD((a.M[a.H[a.u]]+a.M[a.I[a.u]])/2))));d=a.t-j;for(f=a.t;f>d;--f)if(0<
-h[f]&&(cE(a,f),3==a.b[h[f]])){o=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])&&(o+=a.s[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.s[c]=1}0<a.D&&OG(a,j);-1<n&&(a.D=n)}
-function PG(a,b,c,d){var e,f,g,j,h,n;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;n=a.M[a.D]+d*e;for(g=1;g<=b;++g)rE(a),j=c*g-1.5707963267948966,a.J[a.t]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.M[a.t]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function OG(a,b){var c,d;0==b&&(b=a.t);for(c=a.t;c>a.t-b;--c)d=uE(a,c),0!=d&&(a.J[c]+=6,a.M[c]+=6)}
-function MG(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 QG(a,b,c){var d,e,f,g;e=nh;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]=nh,++f);if(f==a.t)break}return g==a.t}
-function dD(a){var b,c,d;b=y(bD,m,-1,4,1);d=c=0;a.n&&a.n.C&&0<a.n.C.b&&(c=a.n.C.b-a.n.Y,d=a.n.C.a-3*a.n.Y);if(0>=c||0>=d)a.w=!0;else{cD(a,b);c=~~(c/2)-N(M(Math.round(b[0])));d=~~(d/2)-N(M(Math.round(b[1])));if(!a.n.qb)for(b=1;b<=a.t;++b)a.J[b]+=c,a.M[b]+=d;eD(a)}}
-function cD(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 mE(a,b,c){var d;if(1==c)++a.A[b];else if(-1==c)--a.A[b];else switch(d=RG(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.b[b]){case 2:2<d&&Kq(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?Kq(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?Kq(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?Kq(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:Kq(a.n,"Charge change not possible on the halogen !");break;case 18:Kq(a.n,
-"Use X button to change charge on the X atom !")}}
-function PD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.a=y(I,s,-1,a.t+1,1);;){for(e=1;e<=a.t;++e)if(0==a.a[e]){a.a[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.u;++e)c=a.H[e],d=a.I[e],0<a.a[c]&&0==a.a[d]?(a.a[d]=f,g=!0):0<a.a[d]&&0==a.a[c]&&(a.a[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.t;++c)++g[a.a[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.t;1<=c;--c)a.a[c]!=d&&cE(a,c);dD(a);Kq(a.n,"Smaller part(s) removed !");return 1}
-function uE(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 zE(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.b[b]&&3!=a.b[c]&&a.n.yb)continue;if(1==a.b[b]||1==a.b[c])continue;if(2==a.b[b]||2==a.b[c])continue;if(9==a.b[b]||10==a.b[b]||11==a.b[b]||12==a.b[b]||9==a.b[c]||10==a.b[c]||11==a.b[c]||12==a.b[c])continue;a.A[b]=0;a.A[c]=0;++a.s[d];eE(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),eE(a));4==a.s[d]&&(a.s[d]=1)}}
-function LG(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 bE(a){var b;SG(a);b=a.s.length;a.K=y(I,s,-1,b,1);a.N=y(I,s,-1,b,1);eD(a);eE(a)}
-function rE(a){var b,c;++a.t;a.t>a.b.length-1&&(c=a.b.length+10,b=y(I,s,-1,c,1),eG(a.b,b,a.b.length),a.b=b,b=y(I,s,-1,c,1),eG(a.A,b,a.A.length),a.A=b,b=y(I,s,-1,c,1),eG(a.x,b,a.x.length),a.x=b,b=y(I,s,-1,c,1),eG(a.d,b,a.d.length),a.d=b,b=y(Gs,m,1,c,0),eG(a.c,b,a.c.length),a.c=b,b=y(Gs,m,1,c,0),eG(a.o,b,a.o.length),a.o=b,b=y(bD,m,-1,c,1),eG(a.J,b,a.J.length),a.J=b,b=y(bD,m,-1,c,1),eG(a.M,b,a.M.length),a.M=b,b=is([c,7]),eG(a.G,b,a.G.length),a.G=b,c=y(I,s,-1,c,1),eG(a.z,c,a.z.length),a.z=c);a.b[a.t]=
-3;a.A[a.t]=0;a.d[a.t]=0;a.c[a.t]=null;a.x[a.t]=0}function FD(a,b,c,d,e,f,g){var j;j=N(M(zD(a.J[c]-d/2)));g||(j-=e-d);a=N(M(zD(a.M[c]-~~(f/2))));return new Uy(j-1-b,a-b,e+1+2*b,f+2*b)}
-function yE(a){var b,c;++a.u;a.u>a.s.length-1&&(b=a.s.length+10,c=y(I,s,-1,b,1),eG(a.H,c,a.H.length),a.H=c,c=y(I,s,-1,b,1),eG(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),eG(a.s,c,a.s.length),a.s=c,c=y(I,s,-1,b,1),eG(a.B,c,a.B.length),a.B=c,c=y(I,s,-1,b,1),eG(a.K,c,a.K.length),a.K=c,c=y(I,s,-1,b,1),eG(a.N,c,a.N.length),a.N=c,b=y(Gs,m,1,b,0),eG(a.e,b,a.e.length),a.e=b);a.s[a.u]=1;a.B[a.u]=0;a.e[a.u]=null}
-function hE(a,b){var c,d,e,f,g,j,h;if(0==a.t)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(AC(),aa);j+="JME 2013-10-12 "+new sG+"\n \n";j+=gE(a.t,3)+gE(a.u,3);j+="  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){j+=EE(0.055999999999999994*(a.J[e]-c),10,4)+EE(0.055999999999999994*(g-a.M[e]),10,4)+EE(0,10,4);h=ED(a,e);1==h.length?h+="  ":2==h.length?h+=ba:3<h.length&&(h="Q  ");
-j+=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"+gE(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+=gE(f,3):h+="  0";j+=h+"  0  0\n"}for(e=1;e<=a.u;++e)g=a.s[e],1==a.s[e]?g=1:TG(a,e)&&(g=2),c=gE(a.H[e],3)+gE(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=gE(a.I[e],3)+gE(a.H[e],3)),1==a.s[e]&&4==a.B[e]&&(d=6,c=gE(a.I[e],3)+gE(a.H[e],3)),j+=c+gE(g,3)+gE(d,3)+"  0  0  0\n";
-for(e=1;e<=a.t;++e)0!=a.A[e]&&(j+="M  CHG  1"+gE(e,4)+gE(a.A[e],4)+aa);return j+"M  END\n"}
-function GE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,G,J,Q,tb,V,L,da,Dc,dg,Ab,Md,Nd,Od,nb,Ec;r=y(I,s,-1,a.t+10,1);q=y(I,s,-1,a.t+10,1);n=y(I,s,-1,a.t+1,1);o=y(I,s,-1,7,1);Ab=y(I,s,-1,a.t+1,1);v=y(UG,m,-1,a.t+1,2);D=y(UG,m,-1,a.u+1,2);da=0;if(0==a.t)return l;PD(a,!0);dg=!0;for(h=1;h<=a.u;++h)if(9==a.s[h]){dg=!1;break}if(a.n.s&&dg){VG(a);zE(a);WG(a,D);XG(a,v,D);var Gb,sd,ff,ac,we,td,ud,fb,UH,Sd,w,ya,Em,Fm,ss,nf,Pa,Gm,Hm,Hc,Im;Gb=y(I,s,-1,a.t+1,1);sd=y(I,s,-1,a.t+1,1);fb=y(YG,m,-1,a.t+1,3);var ts=a.t,Jm,
-ph,us,pg,Dj,Ee,of;Dj=y(YG,m,-1,ts+2,3);Ee=y(I,s,-1,100,1);of=5;pg=0;Ee[0]=3;Dj[1]=wh;Dj[2]=xh;us=2;if(!(3>ts))for(;of<Ee[pg]*Ee[pg];){ph=0;for(Jm=!0;Jm&&ph<=pg&&of>=Ee[ph]*Ee[ph];)0==of%Ee[ph]?Jm=!1:++ph;if(Jm){Dj[++us]=it(of);if(us>=ts)break;pg<Ee.length-1&&(++pg,Ee[pg]=of)}of+=2}for(w=1;w<=a.t;++w){for(ya=Hm=1;ya<=a.u;++ya)(a.H[ya]==w||a.I[ya]==w)&&(Hm*=a.f[ya]);Gm=a.b[w];18==Gm&&(Im=a.o[w],td=Im.charCodeAt(0)-65+1,ud=0,1<Im.length&&(ud=Im.charCodeAt(1)-97),0>td&&(td=0),0>ud&&(ud=0),Gm=28*td+ud);
-nf=0;-2>a.A[w]?nf=1:-2==a.A[w]?nf=2:-1==a.A[w]?nf=3:1==a.A[w]?nf=4:2==a.A[w]?nf=5:2<a.A[w]&&(nf=6);Hc=1;fb[w]=it(Hm);Hc*=126;fb[w]=dt(fb[w],it(a.x[w]*Hc));Hc*=7;fb[w]=dt(fb[w],it(nf*Hc));Hc*=7;fb[w]=dt(fb[w],it(Gm*Hc));Hc*=783;fb[w]=dt(fb[w],it(a.z[w]*Hc))}for(we=0;!QG(a,Gb,fb);){ss=!1;for(w=1;w<=a.t;++w)Gb[w]!=sd[w]&&(sd[w]=Gb[w],ss=!0);if(ss){for(w=1;w<=a.t;++w){fb[w]=oh;for(ya=1;ya<=a.z[w];++ya)fb[w]=mt(fb[w],Dj[Gb[a.G[w][ya]]])}we=0}else if(0<we){for(w=1;w<=a.t;++w)fb[w]=oh;w=1;a:for(;w<=a.t-
-1;++w)for(ya=w+1;ya<=a.t;++ya)if(Gb[w]==Gb[ya]){fb[w]=wh;break a}}else{for(w=1;w<=a.t;++w){fb[w]=oh;for(ya=1;ya<=a.z[w];++ya)ff=a.G[w][ya],fb[w]=mt(fb[w],it(a.b[ff]*a.f[MG(a,w,ff)]))}we=1}QG(a,Gb,fb);for(w=1;w<=a.t;++w)fb[w]=it(sd[w]*a.t+Gb[w])}for(w=1;w<=a.t;++w)sd[w]=Gb[w];for(Pa=1;Pa<=a.t;++Pa)for(w=1;w<=a.t;++w)if(sd[w]==Pa){a.b[0]=a.b[w];a.A[0]=a.A[w];a.J[0]=a.J[w];a.M[0]=a.M[w];a.z[0]=a.z[w];a.b[w]=a.b[Pa];a.A[w]=a.A[Pa];a.J[w]=a.J[Pa];a.M[w]=a.M[Pa];a.z[w]=a.z[Pa];a.b[Pa]=a.b[0];a.A[Pa]=a.A[0];
-a.J[Pa]=a.J[0];a.M[Pa]=a.M[0];a.z[Pa]=a.z[0];sd[w]=sd[Pa];sd[Pa]=Pa;a.o[0]=a.o[w];a.o[w]=a.o[Pa];a.o[Pa]=a.o[0];a.d[0]=a.d[w];a.d[w]=a.d[Pa];a.d[Pa]=a.d[0];a.c[0]=a.c[w];a.c[w]=a.c[Pa];a.c[Pa]=a.c[0];a.x[0]=a.x[w];a.x[w]=a.x[Pa];a.x[Pa]=a.x[0];break}for(w=1;w<=a.y;++w)a.q[w][0]=Gb[a.q[w][0]];for(w=1;w<=a.u;++w)a.H[w]=Gb[a.H[w]],a.I[w]=Gb[a.I[w]],a.H[w]>a.I[w]&&(Sd=a.H[w],a.H[w]=a.I[w],a.I[w]=Sd,1==a.B[w]?a.B[w]=3:2==a.B[w]?a.B[w]=4:3==a.B[w]?a.B[w]=1:4==a.B[w]&&(a.B[w]=2));for(w=1;w<a.u;++w){Fm=Em=
-a.t;ac=0;for(ya=w;ya<=a.u;++ya)a.H[ya]<Em?(Em=a.H[ya],Fm=a.I[ya],ac=ya):a.H[ya]==Em&&a.I[ya]<Fm&&(Fm=a.I[ya],ac=ya);Sd=a.H[w];a.H[w]=a.H[ac];a.H[ac]=Sd;Sd=a.I[w];a.I[w]=a.I[ac];a.I[ac]=Sd;Sd=a.s[w];a.s[w]=a.s[ac];a.s[ac]=Sd;Sd=a.B[w];a.B[w]=a.B[ac];a.B[ac]=Sd;UH=a.e[w];a.e[w]=a.e[ac];a.e[ac]=UH}bE(a);eE(a);WG(a,D);XG(a,v,D)}else{WG(a,D);a.f=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)a.f[u]=a.s[u]}c=1;a.a=y(I,s,-1,a.t+1,1);Ec=1;a.a[1]=1;for(V=0;;){L=0;for(u=1;u<=a.z[c];++u)if(g=a.G[c][u],0<a.a[g]){if(!(a.a[g]>
-a.a[c])&&g!=Ab[c]){Dc=!0;for(J=1;J<=da;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Dc=!1;break}Dc&&(++da,r[da]=c,q[da]=g)}}else o[++L]=g;if(0==L){if(Ec==a.t)break;c=n[V--]}else if(1==L)Ab[o[1]]=c,c=o[1],a.a[c]=++Ec;else{n[++V]=c;e=0;for(u=1;u<=L;++u)if(h=MG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=MG(a,o[u],c),2==a.f[h]||3==a.f[h]){e=o[u];break}0==e&&(e=o[1]);Ab[e]=c;c=e;a.a[e]=++Ec}}Ab=y(I,s,-1,a.t+1,1);b=y(I,s,-1,a.t+1,1);Q=y(UG,m,-1,a.t+1,2);Md=y(UG,m,-1,a.t+1,2);f=Ec=V=0;for(u=
-1;u<=a.t;++u)if(1==a.a[u]){c=u;break}a:for(;;){0<f&&(Ab[c]=f);b[++Ec]=c;for(a.a[c]=0;;){L=e=0;tb=a.t+1;u=1;b:for(;u<=a.z[c];++u){g=a.G[c][u];for(G=1;G<=da;++G)if(r[G]==g&&q[G]==c||r[G]==c&&q[G]==g)continue b;0<a.a[g]&&(++L,a.a[g]<tb&&(e=g,tb=a.a[g]))}if(0==e){if(0==V)break a;Md[c]=!0;c=n[V--]}else break}f=c;c=e;1<L&&(n[++V]=f,Q[e]=!0)}Nd=y(I,s,-1,a.u+1,1);Od=y(I,s,-1,a.t+1,1);if(a.n.Ob){var WH=Ab,ZL=da,vs,XH,qh,Fe,ws,xs,Ma,Ej,ys;qh=y(I,s,-1,a.t+1,1);for(Ma=1;Ma<=a.t;++Ma)qh[b[Ma]]=Ma;ws=y(UG,m,-1,
-a.u+1,2);for(Ma=1;Ma<=a.t;++Ma)vs=b[Ma],XH=WH[vs],Fe=MG(a,vs,XH),0!=Fe&&(ZG(a,Fe,qh,Nd,D),ws[Fe]=!0);for(Ma=1;Ma<=a.u;++Ma)ws[Ma]||ZG(a,Ma,qh,Nd,D);Ma=1;a:for(;Ma<=a.t;++Ma)if(!(2>a.z[Ma]||4<a.z[Ma])){xs=ys=0;for(Ej=1;Ej<=a.z[Ma];++Ej){Fe=MG(a,Ma,a.G[Ma][Ej]);if(5==a.f[Fe])continue a;1==a.s[Fe]&&0!=$G(a,Fe,Ma)&&++ys;2==a.s[Fe]&&(xs=a.G[Ma][Ej])}if(0!=ys)if(0<xs){var ia=a,ZH=Ma,pf=qh,Wc=Od,kc=void 0,Fj=void 0,Ic=void 0,Ge=void 0,Jc=void 0,Km=void 0,Lm=void 0,Mm=void 0,Td=void 0,Xc=void 0,Yc=void 0,
-zs=void 0,Gj=void 0,Ud=void 0,Hj=void 0,He=void 0,Ij=void 0,As=void 0,Jj=void 0,Ie=void 0,$H=void 0,qf=void 0,aI=void 0,Bs=void 0,Kj=void 0,rf=void 0,Yc=1,Fj=ZH,kc=y(I,s,-1,ia.t+1,1);for(kc[1]=ZH;;){zs=!1;for(Xc=1;Xc<=ia.z[Fj];++Xc)if(Ic=ia.G[Fj][Xc],!(Ic==kc[1]||Ic==kc[Yc-1]))if(Ge=MG(ia,Fj,Ic),2==ia.s[Ge]&&5!=ia.f[Ge]){Fj=kc[++Yc]=Ic;zs=!0;break}if(!zs)break}if(!(0==Yc%2||2>ia.z[kc[Yc]]||3<ia.z[kc[Yc]])){rf=kc[1];Jc=kc[~~((Yc+1)/2)];Td=kc[Yc];qf=Ie=He=Ud=0;Bs=As=!1;for(Xc=1;Xc<=ia.z[rf];++Xc)Ic=
-ia.G[rf][Xc],Ge=MG(ia,rf,Ic),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Ud?Ud=Ic:He=Ic);0<pf[He]&&pf[Ud]>pf[He]&&(Km=Ud,Ud=He,He=Km);Gj=Ud;0==Ud&&(Gj=He,As=!0);for(Xc=1;Xc<=ia.z[Td];++Xc)Ic=ia.G[Td][Xc],Ge=MG(ia,Td,Ic),1!=ia.s[Ge]||5==ia.f[Ge]||(0==Ie?Ie=Ic:qf=Ic);0<pf[qf]&&pf[Ie]>pf[qf]&&(Km=Ie,Ie=qf,qf=Km);Jj=Ie;0==Ie&&(Jj=qf,Bs=!0);Hj=$G(ia,MG(ia,rf,Ud),rf);Ij=$G(ia,MG(ia,rf,He),rf);$H=$G(ia,MG(ia,Td,Ie),Td);aI=$G(ia,MG(ia,Td,qf),Td);1<(0>Hj+Ij?-(Hj+Ij):Hj+Ij)||0!=$H||0!=aI?Kq(ia.n,"Bad stereoinfo on allene !"):
-(Lm=ia.J[kc[Yc-1]]-ia.J[Td],Mm=ia.M[kc[Yc-1]]-ia.M[Td],Kj=Math.sqrt(Lm*Lm+Mm*Mm),0.001>Kj&&(Kj=0.001),0<(ia.M[Jj]-ia.M[kc[Yc-1]])*(Lm/Kj)-(ia.J[Jj]-ia.J[kc[Yc-1]])*(Mm/Kj)?Wc[Jc]=1:Wc[Jc]=-1,As&&(Wc[Jc]*=-1),Bs&&(Wc[Jc]*=-1),Gj==Ud&&0>Hj&&(Wc[Jc]*=-1),Gj==He&&0>Ij&&(Wc[Jc]*=-1),pf[Gj]>pf[Jj]&&(Wc[Jc]*=-1))}}else b:{var lc=a,mc=Ma,$L=WH,aM=qh,bM=r,cM=q,dM=ZL,Nm=Od,Om=void 0,Zc=void 0,Cs=void 0,rh=void 0,Ba=void 0,sh=void 0,wd=void 0,Lj=void 0,Vd=void 0,Sb=void 0,ga=void 0,Ib=void 0,Je=void 0,Pm=void 0,
-$c=void 0,oa=void 0,Qm=void 0,Ib=y(I,s,-1,4,1),Pm=y(I,s,-1,4,1),th=lc,Wd=mc,bI=aM,Ds=$L,cI=bM,dI=cM,eM=dM,Jb=Ib,Mj=void 0,ad=void 0,Rm=void 0,Sm=void 0,Es=void 0,Nj=void 0,Nj=-1;0<Ds[Wd]&&(Jb[++Nj]=Ds[Wd]);for(ad=1;ad<=eM;++ad)cI[ad]==Wd&&(Jb[++Nj]=dI[ad]),dI[ad]==Wd&&(Jb[++Nj]=cI[ad]);for(ad=Nj+1;ad<th.z[Wd];++ad){Es=th.t+1;Rm=1;c:for(;Rm<=th.z[Wd];++Rm){Mj=th.G[Wd][Rm];for(Sm=0;Sm<ad;++Sm)if(Mj==Jb[Sm])continue c;bI[Mj]<Es&&(Es=bI[Mj],Jb[ad]=Mj)}}0==Ds[Wd]&&0<th.x[Wd]?(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]=
-Jb[0],Jb[0]=-1):0<th.x[Wd]&&(Jb[3]=Jb[2],Jb[2]=Jb[1],Jb[1]=-1);for(Ba=Lj=sh=rh=Qm=wd=Sb=0;4>Ba;++Ba)0>=Ib[Ba]||(Om=MG(lc,mc,Ib[Ba]),Pm[Ba]=$G(lc,Om,mc),0<Pm[Ba]?(++Sb,Qm=Ib[Ba],sh=Ib[Ba]):0>Pm[Ba]?(++wd,rh=Ib[Ba],sh=Ib[Ba]):Lj=Ib[Ba]);Vd=Sb+wd;oa=y(I,s,-1,4,1);$c=0;if(3==lc.z[mc]){if(1==Sb&&1==wd||3==Vd&&0<Sb&&0<wd){Kq(lc.n,"Error in C3H stereospecification !");break b}Je=Ib[0];1==Vd?Je=sh:2==Vd&&(Je=Lj);ga=KG(lc,mc,Je,Ib);oa[0]=sh;oa[1]=-1;oa[2]=ga[2];oa[3]=ga[1];0<Sb?$c=1:$c=-1}else if(4==lc.z[mc])if(1==
-Vd)ga=KG(lc,mc,sh,Ib),oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],0<Sb?$c=1:$c=-1;else{Je=Ib[0];1<Lj&&(Je=Lj);1==Sb?Je=Qm:1==wd&&(Je=rh);ga=KG(lc,mc,Je,Ib);Zc=y(I,s,-1,4,1);for(Ba=0;4>Ba;++Ba)Om=MG(lc,mc,ga[Ba]),Zc[Ba]=$G(lc,Om,mc);if(4==Vd){if(0==Sb||0==wd){Kq(lc.n,"Error in C4 stereospecification !");break b}if(1==Sb||1==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[1],$c=Zc[0];else{for(Ba=0;4>Ba;++Ba)-1==Zc[Ba]&&(Zc[Ba]=0);Vd=2}}else if(3==Vd)if(3==Sb||3==wd)oa[0]=ga[0],oa[1]=ga[3],oa[2]=
-ga[2],oa[3]=ga[1],0<Sb?$c=-1:$c=1;else{1==Sb?Sb=Cs=1:wd=Cs=-1;for(Ba=0;4>Ba;++Ba)Zc[Ba]==Cs&&(Zc[Ba]=0);Vd=2}if(2==Vd)if(1==Sb&&1==wd)ga[1]==rh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==rh&&(ga[2]=ga[3]),oa[0]=Qm,oa[1]=rh,oa[2]=ga[2],oa[3]=ga[1],$c=1;else{if(Zc[0]==Zc[1]||Zc[1]==Zc[2]){Kq(lc.n,"Error in C4 stereospecification ! 2/0r");break b}0!=Zc[0]?(oa[0]=ga[0],oa[1]=ga[2],oa[2]=ga[1],oa[3]=ga[3]):(oa[0]=ga[1],oa[1]=ga[3],oa[2]=ga[2],oa[3]=ga[0]);1<Sb?$c=1:$c=-1}}var W=oa,Oj=Ib,pb=void 0;Oj[0]==W[1]?(pb=
-W[0],W[0]=W[1],W[1]=pb,pb=W[2],W[2]=W[3],W[3]=pb):Oj[0]==W[2]?(pb=W[2],W[2]=W[0],W[0]=pb,pb=W[1],W[1]=W[3],W[3]=pb):Oj[0]==W[3]&&(pb=W[3],W[3]=W[0],W[0]=pb,pb=W[1],W[1]=W[2],W[2]=pb);Oj[1]==W[2]?(pb=W[1],W[1]=W[2],W[2]=pb,pb=W[2],W[2]=W[3],W[3]=pb):Oj[1]==W[3]&&(pb=W[1],W[1]=W[3],W[3]=pb,pb=W[2],W[2]=W[3],W[3]=pb);oa[2]==Ib[2]?Nm[mc]=1:oa[2]==Ib[3]?Nm[mc]=-1:Kq(lc.n,"Error in stereoprocessing ! - t30");Nm[mc]*=$c}}}nb=new dG;j=y(I,s,-1,a.t+1,1);for(u=1;u<=a.t;++u)j[b[u]]=u;for(u=1;u<=a.t;++u){c=b[u];
-Q[c]&&sn(nb.a,ra);0<Ab[u]&&aH(a,c,Ab[c],nb,Nd);var uh=v[c],Kb=void 0,Pj=void 0,vh=void 0,T=void 0,T=Qc,Kb=!1;0!=a.A[c]&&(Kb=!0);0!=Od[c]&&(Kb=!0);vh=-1;for(Pj=1;Pj<=a.y;++Pj)if(a.q[Pj][0]==c){vh=a.q[Pj][1];break}-1<vh&&(Kb=!0);a.n.Nb&&0<a.d[c]&&(Kb=!0,vh=1);switch(a.b[c]){case 2:T=yb;break;case 3:uh?T="c":T=Cb;break;case 4:uh?(T=yf,0<a.x[c]&&(Kb=!0)):T=ec;break;case 5:uh?T="o":T=oc;break;case 7:uh?(T="p",0<a.x[c]&&(Kb=!0)):T=qc;break;case 8:uh?T=tg:T=Bc;break;case 13:uh?T=wg:T=Fc;Kb=!0;break;case 6:T=
-Gc;Kb=!0;break;case 9:T=Pb;break;case 10:T=Hb;break;case 11:T=Bb;break;case 12:T=Wb;break;case 1:T=Ub;Kb=!0;break;case 19:T=rc;Kb=!0;break;case 20:T=sc;Kb=!0;break;case 21:T=tc;Kb=!0;break;case 22:T=uc;Kb=!0;break;case 18:Kb=!0,T=a.o[c],(F(T,ta)||F(T,dd)||F(T,ub))&&(Kb=!1)}Kb&&(T=Rc+T,1==Od[c]?T+=sb:-1==Od[c]&&(T+="@@"),1==a.x[c]?T+=Ub:1<a.x[c]&&(T+=Ub+a.x[c]),0!=a.A[c]&&(0<a.A[c]?T+=ua:T+=xa,1<$j(a.A[c])&&(T+=$j(a.A[c]))),-1<vh&&(T+=hb+vh),T+=Uc);sn(nb.a,T);for(G=1;G<=da;++G)if(r[G]==c||q[G]==c)d=
-q[G],d==c&&(d=r[G]),j[c]<j[d]&&aH(a,r[G],q[G],nb,Nd),9<G&&sn(nb.a,"%"),tn(nb,l+(new S(G)).a);Md[c]&&sn(nb.a,sa)}return ho(nb.a)}function FE(a){a=new PC(a);bE(a);return a}
-function cE(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.e[f]=a.e[e]);a.u=f;for(e=b;e<a.t;++e){a.b[e]=a.b[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.d[e]=a.d[e+1];a.c[e]=a.c[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)fD(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 dE(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.e[e]=a.e[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]&&cE(a,c);0==a.z[d]&&cE(a,d)}
-function VG(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.b[c]&&1==a.z[c]&&0==a.A[c]&&1!=a.b[d]&&18>a.b[d]){for(b=1;b<=a.y;++b)if(a.q[b][0]==c)continue a;b=MG(a,c,d);1==a.s[b]&&(0==a.B[b]||!a.n.Ob)&&cE(a,c)}}}function SG(a){var b;b=a.b.length;a.G=is([b,7]);a.z=y(I,s,-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 XG(a,b,c){var d,e,f,g,j,h,n,o,r;a.f=y(I,s,-1,a.u+1,1);r=y(UG,m,-1,a.t+1,2);for(h=1;h<=a.t;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.z[h];++d)if(c[MG(a,h,a.G[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.z[h]+a.x[h]))switch(a.b[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.o[h].indexOf(ub)?r[h]=!1:r[h]=!0}}if(a.k){var q;d=y(UG,m,-1,a.t+1,2);e=!1;for(h=1;h<=a.u;++h)f=a.H[h],g=a.I[h],d[f]=!0,d[g]=!0,(18==a.b[f]||18==a.b[g])&&(e=!0);if(e){h=1;a:for(;h<=a.u;++h)if(c[h]){f=
-a.H[h];g=a.I[h];e=y(UG,m,-1,a.t+1,2);for(n=1;n<=a.z[f];++n)j=a.G[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.t;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.z[n];++o){j=a.G[n][o];if(j==g){for(f=1;f<=a.t;++f)e[f]&&(5==a.b[f]&&(a.b[f]=18,a.o[f]="#8"),4==a.b[f]&&(a.b[f]=18,a.o[f]="#7"),8==a.b[f]&&(a.b[f]=18,a.o[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.u;++j)1==a.s[j]?a.f[j]=1:TG(a,j)?a.f[j]=2:3==a.s[j]&&(a.f[j]=3);j=1;a:for(;j<=a.u;++j)if(c[j]&&(f=a.H[j],
-g=a.I[j],r[f]&&r[g])){d=y(UG,m,-1,a.t+1,2);for(h=1;h<=a.z[f];++h)e=a.G[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.t;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.z[h];++n){e=a.G[h][n];if(e==g){b[f]=!0;b[g]=!0;a.f[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function eD(a){var b,c,d;for(d=1;d<=a.u;++d)b=a.H[d],c=a.I[d],a.K[d]=N(M(zD((a.J[b]+a.J[c])/2))),a.N[d]=N(M(zD((a.M[b]+a.M[c])/2)))}function WG(a,b){var c;for(c=1;c<=a.u;++c)GD(a,a.H[c],a.I[c])?b[c]=!1:b[c]=!0}
-function ED(a,b){var c;c=(AC(),GC)[a.b[b]];18==a.b[b]&&(c=a.o[b]);return c}function TG(a,b){return 2==a.s[b]?!0:!1}function GD(a,b,c){var d,e,f,g;g=1;a.a=y(I,s,-1,a.t+1,1);for(d=1;d<=a.t;++d)a.a[d]=0;for(d=a.a[b]=1;d<=a.z[b];++d)a.G[b][d]!=c&&(a.a[a.G[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.t;++d){f=!1;if(0<a.a[d]&&d!=b)for(e=1;e<=a.z[d];++e)0==a.a[a.G[d][e]]&&(a.a[a.G[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.a[c]}
-function pE(a){var b,c;a.n.R=!0;if(a.n.Nb)a.j=-1,0==a.d[a.D]?a.d[a.D]=4:a.d[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=is([b+5,2]),eG(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 $D(a){var b;a.y=0;a.r=0;GE(a);for(b=1;b<=a.t;++b)a.D=b,pE(a);a.D=0}
-function aE(a){var b,c;b=y(bD,m,-1,4,1);cD(a,b);c=a.n.C.b;a.n.z||(c-=a.n.Y);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function WC(a,b){var c,d,e,f,g,j,h,n;c=y(bD,m,-1,4,1);cD(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.t;++g)h=a.J[g]*f+a.M[g]*j,n=-a.J[g]*j+a.M[g]*f,a.J[g]=h,a.M[g]=n;cD(a,c);for(g=1;g<=a.t;++g)a.J[g]+=d-c[0],a.M[g]+=e-c[1]}
-function CE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.u;++d)b=a.J[a.H[d]]-a.J[a.I[d]],c=a.M[a.H[d]]-a.M[a.I[d]],f+=Math.sqrt(b*b+c*c);0<a.u?(f/=a.u,e=25*a.n.B/f):1<a.t&&(e=75*a.n.B/Math.sqrt((a.J[1]-a.J[2])*(a.J[1]-a.J[2])+(a.M[1]-a.M[2])*(a.M[1]-a.M[2])));for(d=1;d<=a.t;++d)a.J[d]*=e,a.M[d]*=e}
-function fE(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Rc)&&YF(c,Uc))c=c.substr(1,c.length-1-1),a.b[b]=18,a.o[b]=c,a.x[b]=0;else{f=!1;-1<c.indexOf(va)&&(f=!0);-1<c.indexOf(jb)&&(f=!0);-1<c.indexOf(ha)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(hb);e=c.indexOf(Ub);g=Zj(c.indexOf(ua),c.indexOf(xa));if(-1<d){j=Vu(c,d+1);try{a.n.y=$B(j,10)}catch(h){if(h=Si(h),A(h,78))a.n.y=0;else throw h;}a.D=b;pE(a);c=c.substr(0,d-0);a.D=0}if(f)a.o[b]=c,a.b[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.b[b]=F(d,Cb)?3:F(d,yb)?2:F(d,ec)?4:F(d,oc)?5:F(d,qc)?7:F(d,Bc)?8:F(d,Pb)?9:F(d,Hb)?10:F(d,Bb)?11:F(d,Wb)?12:F(d,Ub)?1:F(d,Fc)?13:F(d,Gc)?6:F(d,rc)?19:F(d,sc)?20:F(d,tc)?21:F(d,uc)?22:18;18==a.b[b]&&(a.o[b]=d);c+=ba;d=0;0<e&&(d=1,e=XF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.b[b]&&(a.x[b]=d);d=0;if(0<g&&(e=XF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=XF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=XF(c,g++);for(;45==e;)--d,e=XF(c,g++)}a.A[b]=d}}}
-function OD(a,b,c){var d,e;a.j=1;c&&(a.j=-1);b=new vC(b);try{for(;b.j=oC(b,b.a),b.j<b.i;)d=MD($B(rC(b),10)).a,c=e=MD($B(rC(b),10)).a,(0>c||6<c)&&(c=0),a.d[d]=c}catch(f){if(f=Si(f),A(f,78))qn(f);else throw f;}}function aH(a,b,c,d,e){b=MG(a,b,c);5!=a.f[b]&&TG(a,b)?sn(d.a,ob):3==a.s[b]?sn(d.a,ha):9==a.s[b]?(e=rb,a=a.e[b],null!=a&&(e=a),sn(d.a,e)):1==e[b]?sn(d.a,Va):-1==e[b]&&sn(d.a,Tc)}
-function qE(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,Kq(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:Kq(a.n,"Stereomarking allowed only on single and double bonds!")}
-function ZG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.s[b]||5==a.f[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);r=o=b=0;q=!1;for(n=1;n<=a.z[e];++n)g=a.G[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=MG(a,e,o);0!=d[h]?b=o:1==a.s[h]&&5!=a.f[h]&&(b=o);0==b&&(h=MG(a,e,r),0!=d[h]?b=r:1==a.s[h]&&5!=a.f[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.z[f];++n)g=a.G[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r,
-r=j,j=g);h=MG(a,f,r);1==a.s[h]&&5!=a.f[h]&&0==d[h]&&(o=r);0==o&&(h=MG(a,f,j),1==a.s[h]&&5!=a.f[h]&&(o=j));if(!(0==b||0==o))if(h=a.J[f]-a.J[e],g=a.M[f]-a.M[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.M[b]-a.M[e])*h-(a.J[b]-a.J[e])*g,u=(a.M[o]-a.M[e])*h-(a.J[o]-a.J[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))Kq(a.n,"Not unique E/Z geometry !");else{j=MG(a,b,e);f=MG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.z[b];++n)if(g=a.G[b][n],g!=e&&(h=MG(a,b,g),0!=d[h])){c[g]>c[b]?o=-d[h]:o=d[h];break}d[j]=o}0==
-d[f]&&(0<r&&0<u||0>r&&0>u?d[f]=-d[j]:d[f]=d[j],q&&(d[f]=-d[f]))}}}function RG(a,b){var c,d,e;e=0;for(d=1;d<=a.z[b];++d)if(c=MG(a,b,a.G[b][d]),1==a.s[c])e+=1;else if(TG(a,c))e+=2;else if(3==a.s[c])e+=3;else if(9==a.s[c])return-1;return e}function $G(a,b,c){var d;d=a.B[b];return 1>d||4<d?0:1==d&&a.H[b]==c?1:2==d&&a.H[b]==c?-1:3==d&&a.I[b]==c?1:4==d&&a.I[b]==c?-1:0}
-function eE(a){var b;for(b=1;b<=a.t;++b){var c=a,d=b,e=void 0,e=RG(c,d);if(-1==e)c.x[d]=0;else{switch(c.b[d]){case 1:2==e?c.A[d]=1:c.A[d]=0;c.x[d]=0;break;case 2:3==e||5==e?(c.x[d]=0,c.A[d]=0):3>e?c.x[d]=3-e-c.A[d]:4==e?(c.A[d]=-1,c.x[d]=0):5<e&&(c.A[d]=e-5,c.x[d]=0);break;case 3:case 6:4>e?0<c.A[d]?c.x[d]=2-e+c.A[d]:0>c.A[d]?c.x[d]=2-e-c.A[d]:c.x[d]=4-e:(c.A[d]=e-4,c.x[d]=4-e+c.A[d]);break;case 4:case 7:3>e?c.x[d]=3-e+c.A[d]:3==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:(c.A[d]=
-4==e?1:6==e?-1:e-5,c.x[d]=0);break;case 5:2==e&&(0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0);2<e&&(c.A[d]=e-2);c.x[d]=2-e+c.A[d];break;case 8:case 13:2>e?c.x[d]=2-e+c.A[d]:2==e?0>c.A[d]?(c.A[d]=0,c.x[d]=0):0<c.A[d]?c.x[d]=c.A[d]:c.x[d]=0:3==e?2==c.z[d]?(c.A[d]=0,c.x[d]=1):(c.A[d]=1,c.x[d]=0):4==e?(c.A[d]=0,c.x[d]=0):5==e?(c.A[d]=0,c.x[d]=1):(c.A[d]=e-6,c.x[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.A[d]=e-1);c.x[d]=1-e+c.A[d];2<e&&(c.A[d]=0,c.x[d]=0);break;case 19:case 18:c.x[d]=
-0}0>c.x[d]&&(c.x[d]=0)}}}function gD(a){JG(this);this.n=a;this.y=this.u=this.t=0}
-function ND(a,b){var c,d,e,f,g,j,h;gD.call(this,a);f=l;j=KD(b);if(null!=j){h=new uC(b,j,!0);for(e=1;4>=e;++e)f=LD(h,j);g=MD($B(co(f.substr(0,3)),10)).a;c=MD($B(co(f.substr(3,3)),10)).a;for(e=1;e<=g;++e)rE(this),f=LD(h,j),this.J[e]=(new UF(RF(co(f.substr(0,10))))).a,this.M[e]=-(new UF(RF(co(f.substr(10,10))))).a,d=34,34>f.length&&(d=f.length),d=co(f.substr(31,d-31)),fE(this,e,d),62<=f.length&&(f=co(f.substr(60,3)),0<f.length&&(f=MD($B(f,10)).a,0<f&&(this.D=e,a.y=f,pE(this),this.D=0)));for(e=1;e<=c;++e)yE(this),
-f=LD(h,j),this.H[e]=MD($B(co(f.substr(0,3)),10)).a,this.I[e]=MD($B(co(f.substr(3,3)),10)).a,g=MD($B(co(f.substr(6,3)),10)).a,1==g?this.s[e]=1:2==g?this.s[e]=2:3==g?this.s[e]=3:this.s[e]=9,d=0,11<f.length&&(d=MD($B(co(f.substr(9,3)),10)).a),1==g&&1==d&&(this.s[e]=1,this.B[e]=1),1==g&&6==d&&(this.s[e]=1,this.B[e]=2);SG(this);CE(this);dD(this);for(bE(this);(h.j=oC(h,h.a),h.j<h.i)&&!(null==(f=rC(h)));){if(0==f.indexOf("M  END"))break;if(0==f.indexOf("M  CHG")){g=new tC(f);rC(g);rC(g);j=MD($B(rC(g),10)).a;
-for(e=1;e<=j;++e)c=MD($B(rC(g),10)).a,this.A[c]=MD($B(rC(g),10)).a}if(0==f.indexOf("M  APO")){g=new tC(f);rC(g);rC(g);j=MD($B(rC(g),10)).a;for(e=1;e<=j;++e)c=MD($B(rC(g),10)).a,f=MD($B(rC(g),10)).a,this.D=c,Z(this,0),fE(this,this.t,rc+f),this.D=0}}VG(this);bE(this)}}
-function JE(a,b){var c,d,e,f,g;gD.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));YF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.t=0;else{try{f=new tC(b);d=MD($B(rC(f),10)).a;e=MD($B(rC(f),10)).a;for(c=1;c<=d;++c)g=rC(f),rE(this),fE(this,this.t,g),this.J[c]=(new UF(RF(rC(f)))).a,this.M[c]=-(new UF(RF(rC(f)))).a;for(c=1;c<=e;++c)if(yE(this),this.H[c]=MD($B(rC(f),10)).a,this.I[c]=MD($B(rC(f),10)).a,this.s[c]=MD($B(rC(f),10)).a,-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;SG(this);CE(this);dD(this)}catch(j){j=Si(j);if(A(j,78)){j.Dc();this.t=0;return}throw j;}VG(this);bE(this)}}
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