diff options
Diffstat (limited to 'public/jsme/3014E46F5C6FB35E6CF0D7870071174B.cache.html')
| -rw-r--r-- | public/jsme/3014E46F5C6FB35E6CF0D7870071174B.cache.html | 615 |
1 files changed, 0 insertions, 615 deletions
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f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(I,s,-1,9,1);n=y(I,s,-1,9,1);c+=~~(a.Z/2);d+=~~(a.Z/2);a=~~(a.Z/2)-~~(f/2);1==e&&(e=6,g=!0);for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+a*Math.sin(j)),n[f]=L(d+a*Math.cos(j));f=e+1;b.o&&(NC(b,!1),OC(b,dD(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=L(c+(a-3)*Math.sin(j)),n[f]=L(d+(a-3)*Math.cos(j));Y(b,h[0],n[0],h[1],n[1]);Y(b,h[2],n[2],h[3],n[3]);Y(b,h[4],n[4],h[5],n[5])}} -function jD(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;X(d,eC);mA(d,0,0,b,c);a.pb?(X(d,(xz(),Cz)),c=14*(a.Z+a.T),MC(d,c,0,b-c-1,2*a.Z+a.T-1)):(X(d,Nz(eC)),Y(d,b-1,0,b-1,c-1),Y(d,0,c-1,b-1-2,c-1),X(d,fC),Y(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)LC(a,d,b,1),LC(a,d,b,2);a.d=c;YC(a.Vb,a.Rb,0,0)}} -function RC(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);QC(a,b,c+o-j,f,d-4-j-1,e,h)} -function kD(a,b,c){var d,e,f,g,j,h;lD(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=mD(b);b=new XB(b,j,!0);e=l;for(d=1;5>=d;++d)e=nD(b,j);d=oD(CB(Qn(e.substr(0,3)),10)).b;g=oD(CB(Qn(e.substr(3,3)),10)).b;nD(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=nD(b,j),null==h||G(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new pD(a,f)}DC(a,1,d,1);DC(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new pD(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",AC(a),!1;null!=a.j&&a.$&&qD(a.$,a.j,!0);null!=a.k&& -a.$&&qD(a.$,a.k,!1);j=rD(a.$,!1);if(1==j)a.gb[++a.vb]=a.$;else{a.kb=!0;for(e=1;e<=j;++e)a.gb[++a.vb]=new sD(a,a.$,e)}a.f=1;a.$=a.gb[a.f];DC(a,1,j,0)}c&&AC(a);return!0}function rq(a,b){a.lb=!0;a.K=b}function cD(a,b){100>b&&(!lC[b]&&(lC[b]=new $z(Vb,0,b)),!nC[b]&&Vr(nC,b,new PA(lC[b])),a.n=lC[b],a.o=nC[b])} -function vq(a,b){var c,d;if(0==b)return!1;zC(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:IC(a);break;case 110:a.nb=!0;a.d=c;a._.b!=a._.c&&a._.b.c!=a._.c?a.i&&(++a.vb,a.f=a.vb,a.i=!1):(a.lb=!0,a.K="No more undo");if(!(a._.b!=a._.c&&a._.b.c!=a._.c))break;tD(a,uD(a._));a.nb=!0;break;case 111:a.d=c;if(a._.b.d)a.i&&(++a.vb,a.f=a.vb,a.i=!1);else{a.lb=!0;a.K="No more redo";break}if(!a._.b.d)break;d=a._;if(!d.b.d)throw new Fu("Cannot redo. Index is out of range.");if(!d.b.d)throw new Fu(Yb); -d.b=d.b.d;tD(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(rq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=vD(d),wD(a,d,!1,!0),null!=a.tb&&ZB(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=zt(d,d.b)):d=null;null==d?(a.lb=!0,a.K=hc):(rq(a,dc+(a.Ib.b+1)+da+a.Ib.d),d=vD(d),wD(a,d,!1,!0),null!=a.tb&&ZB(a.tb,null));break;case 101:a.Mb&&xD(a.Mb);a.Mb=new yD(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new zD(a):a.Eb.hc.d._?AD(a.Eb.hc.d):BD(a.Eb);break;case 114:a.c&& -xD(a.c);a.c=new yD(0,a);a.d=c;break;case 103:a.nb=!0;a.qb=!0;a.d=c;break;case 105:a.nb=!0;a.r&&a.hb&&(a.hb=!1,CD(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=DD(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(EC,m,-1,4,1);FC(a.$,d);a.nb=!0;a.$=new rC(a.$);d=L(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;ED(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,FD(a.$,a.$.E),a.$.E=0,BC(a)):0<a.$.F&&(a.nb=!0,GD(a.$,a.$.F),a.$.F=0,BC(a));HD(a.$);break;case 213:a.d= -c;if(!a.F){var e,f,g,j;j=new FA;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new yA(c),EA(j,g),g.d=c,Ry(g.e,a);Px(a,j);a.F=j}ID(a.F.b,a,a.G.b,a.G.c)}else{a.mb=!0;a.ob=!0;switch(b){case 301:a.e=3;break;case 401:a.e=4;break;case 501:a.e=5;break;case 701:a.e=9;break;case 801:a.e=10;break;case 901:a.e=11;break;case 1001:a.e=12;break;case 601:a.e=8;break;case 1101:a.e=7;break;case 1300:a.e=1;break;case 1201:a.p&&(xD(a.p),a.p=null);0==a.$.E&&(a.p=new yD(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= -20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.E&&(a.nb=!0,a.e!=a.$.c[a.$.E]&&18!=a.e&&(a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,BC(a)),18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),JD(a.$,a.$.E,d),BC(a)),HD(a.$))}AC(a);return!0} -function oq(a){var b,c,d;d=vC(a);c=l;if(a.Gb){var e,f,g;g=Pr([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)DD(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(KD(g[1][0],3)+KD(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=na+LD(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=na+LD(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new MD(a,a.gb,a.vb)),c=LD(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} -function ND(a,b,c,d){var e;e=c;var f=d,g,j;(g=OD(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=KC(a,!0)),a.x):(!a.w&&(a.w=KC(a,!1)),a.w),ID(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=PD(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=$C+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",AC(a),!0; -if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",AC(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=vq(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)FD(a.$,a.$.E),a.$.E=0,BC(a);else{if(106==a.d)return!0;if(108==a.d)QD(a.$,a.$.E,0),BC(a);else if(157==a.d)QD(a.$,a.$.E,1),BC(a);else if(158==a.d)QD(a.$,a.$.E,-1),BC(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= -1,Z(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):BC(a);else if(206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(230==a.d)a.P=3,BC(a);else if(233<=a.d&&262>a.d)SD(a.$,!1),BC(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;JD(a.$,a.$.E,Un(a.Eb.f.hc.b.hb,Rg));a.$.n=!0;BC(a)}else if(105==a.d)TD(a.$),BC(a);else if(113!=a.d)if(300<a.d){if(a.e!=a.$.c[a.$.E]||18==a.e)a.$.c[a.$.E]=a.e,a.$.B[a.$.E]=0,a.$.y[a.$.E]=0,18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),1>d.length&&(d=Oc),JD(a.$,a.$.E, -d)),BC(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(0<a.$.F)if(104==a.d)GD(a.$,a.$.F),a.$.F=0,BC(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])rq(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;FD(d,c);d.b[c]=0}a.$.F=0;BC(a)}else if(201==a.d)UD(a.$,a.$.F),BC(a);else if(202==a.d||205==a.d)1==a.$.t[a.$.F]&&0==a.$.C[a.$.F]?a.$.t[a.$.F]=2:(a.$.t[a.$.F]=1,a.$.C[a.$.F]=0),BC(a),a.$.C[a.$.F]= -0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,BC(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,BC(a);else if(206<=a.d&&229>=a.d)a.P=2,RD(a.$),BC(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Un(a.Eb.f.hc.b.hb,Rg);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;BC(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new JC(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(VD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= -1,a.$.G=1,a.P=1,Z(a.$,0),205==a.d&&(a.$.K[2]=c+21.65,a.$.N[2]=d-12.5,a.$.j[0]=1,a.$.j[1]=2,a.$.w=1)):206<=a.d&&229>=a.d?(a.$.M=c,a.$.P=d,a.P=2,RD(a.$)):300<a.d?(VD(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Un((sq(),tq).hc.b.hb,Rg),1>d.length&&(d=Oc),JD(a.$,1,d))):230==a.d?WD(a,null,!0):233<=a.d&&262>a.d?(VD(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,SD(a.$,!0)):oB();BC(a)}else e=!1;e&&(HD(a.$),a.mb=!1,a.ob=!1,a.nb=!0,AC(a))}return e} -function XD(a,b,c,d){var e,f;if(a.A||!a.ib||OD(b))return!0;a.lb=!1;c-=a.Z;d-=2*a.Z;e=c-a.Tb;f=d-a.Ub;if(2==a.P||3==a.P||9==a.P)return!0;if(1==a.P){a:{b=a.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=YD(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ -q*h;h=q*j-r*h;if(0>n)if(1<b.w)FD(b,b.u),--b.w,b.D=!1;else if(2==b.u)0>b.N[2]-b.N[1]&&0<f-b.N[1]?b.N[2]=b.N[1]+g/2:0<b.N[2]-b.N[1]&&0>f-b.N[1]&&(b.N[2]=b.N[1]-g/2),0>b.K[2]-b.K[1]&&0<e-b.K[1]?b.K[2]=b.K[1]+0.866*g:0<b.K[2]-b.K[1]&&0>e-b.K[1]&&(b.K[2]=b.K[1]-0.866*g);else{if(2==b.A[b.j[0]]&&(o=b.H[b.j[0]][1],o==b.j[1]&&(o=b.H[b.j[0]][2]),j=b.K[b.j[0]]-b.K[o],h=b.N[b.j[0]]-b.N[o],g=Math.sqrt(j*j+h*h),1>g&&(g=1),h/=g,j/=g,r=e-b.K[o],q=f-b.N[o],e=q*j-r*h,r=b.K[b.j[1]]-b.K[o],q=b.N[b.j[1]]-b.N[o],f=q*j- -r*h,0<e&&0>f||0>e&&0<f))e=b.v,b.E=b.j[0],Z(b,0),GD(b,e),0<YD(b,b.u)&&(b.D=!0)}else{if(b.D)break a;e=-1;n<1.5*g&&(e=(1.5*g-n)*o/(1.5*g));if((0>=h?0-h:h)>e){++b.w;if(100<b.w){rq(b.o,"You are too focused on chains, enough of it for now !");--b.w;break a}b.E=b.u;Z(b,O(N(Math.round(h))));b.j[b.w]=b.u;0<YD(b,b.u)&&(b.D=!0)}}b.E=0;e=b.w;rq(b.o,e+l)}else j=e-b.K[b.G],h=f-b.N[b.G],g=Math.sqrt(j*j+h*h),1>g&&(g=1),b.K[b.u]=b.K[b.G]+25*(j/g),b.N[b.u]=b.N[b.G]+25*(h/g)}a.s=!0}else if(113==a.d&&0<a.$.E)a.jb||(a.jb= -!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(PD(b)||OD(b))yC(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(EC,m,-1,4,1);FC(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;zC(a);a.nb=!0;AC(a);a.Tb=c;a.Ub=d;return!0} -function ZD(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||OD(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((cC(),kC)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;$D(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if($D(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= -0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;zC(a);a.nb=!0;AC(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} -function aE(a){if(a.A)return!0;a.jb&&(a.jb=!1,BC(a));a.lb=!1;a.Q=ah;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=YD(b,b.u),6>b.A[c]&&(bE(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),FD(b,b.u));b.D=!1;BC(a)}else a:{var b=a.$,e,f;c=YD(b,b.u);if(0!=c){--b.u;for(f=1;f<b.v;++f)if(d=b.I[f],e=b.J[f],d==c&&e==b.G||d==b.G&&e==c){--b.v;--b.A[b.G];3>b.t[f]?(++b.t[f],b.C[f]=0):rq(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],rq(b.o,"Not possible connection !")): -(b.J[b.v]=c,b.H[c][++b.A[c]]=b.G,b.H[b.G][b.A[b.G]]=c,b.L[b.v]=O(N(bD((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(bD((b.N[b.G]+b.N[c])/2))))}}HC(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,uD(b),b.b.d=c),BC(a),a.s=!1)}else 5==a.P&&(HC(a.$),BC(a));0<a.P&&(a.E=!1,zC(a),a.nb=!0,HD(a.$),cE(a.$),AC(a),a.P=0,a.i=!1);if(kC&&(0!=a.$.F||0!=a.$.E))a.$.F=0,a.$.E=0,zC(a),a.nb=!0,AC(a);return!0}function zC(a){a.mb=!1;a.ob=!1;a.nb=!1} -function $D(a,b){if(null!=a.sb&&!(0>=b&&0==a.Cb||b==a.Cb&&a.f==a.Bb))0>=b&&0<a.Cb&&(b=0),a.Cb=b,a.Bb=a.f,ZB(a.sb,H(dE,m,81,[new T(a.f),new T(b)]))} -function eE(a,b,c){var d,b=b.toLowerCase();-1<b.indexOf("norbutton")?a.Fb=!1:-1<b.indexOf("rbutton")&&(a.Fb=!0);-1<b.indexOf("nohydrogens")?a.Lb=!1:-1<b.indexOf("hydrogens")&&(a.Lb=!0);-1<b.indexOf("keephs")&&(a.O=!0);-1<b.indexOf("removehs")&&(a.O=!1);-1<b.indexOf("noquery")?a.Db=!1:-1<b.indexOf("query")&&(a.Db=!0);-1<b.indexOf(Af)?a.Gb=!1:-1<b.indexOf(Zf)&&(a.Gb=!0);-1<b.indexOf("noautoez")?a.q=!1:-1<b.indexOf("autoez")&&(a.q=!0);-1<b.indexOf("nostereo")?a.Pb=!1:-1<b.indexOf("stereo")&&(a.Pb=!0); --1<b.indexOf("nocanonize")?a.t=!1:-1<b.indexOf("canonize")&&(a.t=!0);-1<b.indexOf("nomultipart")?a.kb=!1:-1<b.indexOf(vf)&&(a.kb=!0);-1<b.indexOf("nonumber")?(a.ub=!1,a.r=!1):-1<b.indexOf(Ef)&&(a.ub=!0,a.r=!1);-1<b.indexOf("newlook")?(a.pb=!0,a.T=1):-1<b.indexOf("oldlook")&&(a.pb=!1,a.T=0);-1<b.indexOf("autonumber")&&(a.r=!0,a.ub=!0);-1<b.indexOf("star")&&(a.Ob=!0,a.ub=!0);-1<b.indexOf("nostar")&&(a.Ob=!1,a.ub=!1);-1<b.indexOf("polarnitro")&&(a.zb=!0);-1<b.indexOf("nopolarnitro")&&(a.zb=!1);-1<b.indexOf("depict")&& -(a.A=!0,a.Z=0,a.db=null,DC(a,1,a.vb,0));if(-1<b.indexOf("nodepict")){a.A=!1;for(d=1;d<=a.vb;++d)fE(a.gb[d]),GC(a.gb[d]);a.C=1;a.Z=24;a.$&&(a.$.x=!0)}-1<b.indexOf("xbutton")&&(a.Sb=!0);-1<b.indexOf("noxbutton")&&(a.Sb=!1);d=a.wb;-1<b.indexOf("nopaste")?a.wb=!1:-1<b.indexOf(Of)&&(a.wb=!0);d!=a.wb&&(a.w=null,a.x=null);-1<b.indexOf(qd)&&(a.B=!0);-1<b.indexOf("noborder")&&(a.B=!1);b.indexOf("writesmi");b.indexOf("writemi");b.indexOf("writemol");-1<b.indexOf("nocenter")&&(a.rb=!0);-1<b.indexOf("jmeh")&& -(a.N=!0);-1<b.indexOf("showan")&&(a.Kb=!0);-1<b.indexOf("atommovebutton")&&(a.Jb=!0);-1<b.indexOf("noatommovebutton")&&(a.Jb=!1);a.Gb&&(a.r=!0,a.kb=!0);a.A||(a.B=!1);a.Fb&&++$C;c&&AC(a)} -function AC(a){var b,c,d,e;b=My(a);!a.D||b.c!=a.D.c||b.b!=a.D.b||!a.db||!a.J?(e=!1,a.D&&(e=b.c!=a.D.c||b.b!=a.D.b),a.D=b,d=b.c-a.Z,c=b.b-3*a.Z-a.T,1>d&&(d=1),1>c&&(c=1),a.db=a.Fe(a.db,d,c),a.A&&e&&DC(a,1,a.vb,0),aD(a),a.A||(a.Rb=a.Fe(a.Rb,b.c,2*a.Z+a.T),jD(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Fe(a.R,a.Z,c),ZC(a),a.J=a.Fe(a.J,d,a.Z),VC(a))):(aD(a),a.A||(VC(a),a.E&&(jD(a),ZC(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} -function gE(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=DD(a.gb[d]),c!=b))continue;c=a.gb[d];for(var f=void 0,g=void 0,j=void 0,h=void 0,n=g=f=void 0,o=void 0,j=void 0,o=l+c.u+ba+c.v,h=1;h<=c.u;++h){j=gD(c,h);c.o.N&&0<c.y[h]&&(j+=Ub,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=ya:j+=Ca,1<Kj(c.B[h])&&(j+=Kj(c.B[h])));g=-1;for(f=1;f<=c.z;++f)if(c.r[f][0]==h){g=c.r[f][1];break}c.o.Ob&&0<c.e[h]&&(g=1);-1<g&&(j+=lb+g);o+=ba+j+ba+hE(0.055999999999999994*c.K[h],0,2)+ba+hE(0.055999999999999994*-c.N[h], 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c;a.G=a.E;c=0;if(233==a.o.d||237==a.o.d||236==a.o.d||239==a.o.d||251==a.o.d||252==a.o.d)Z(a,0),a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.E=a.u-2,Z(a,0),237==a.o.d&&(a.c[a.u]=10,a.c[a.u-1]=10,a.c[a.u-2]=10),236==a.o.d&&(a.c[a.u]=9,a.c[a.u-1]=9,a.c[a.u-2]=9),239==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=5,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),252==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u-2]=4,a.c[a.u-3]=8,a.t[a.v]=2,a.t[a.v-1]=2),251==a.o.d&&(a.c[a.u]=5,a.c[a.u-1]=5,a.c[a.u- -2]=5,a.c[a.u-3]=7,a.t[a.v]=2),c=4;else if(244==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,Z(a,0),a.c[a.u]=8,a.E=a.u,a.q=!0,Z(a,0),a.q=!1,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-2,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=5;else if(234==a.o.d)Z(a,0),a.c[a.u]=4,a.E=a.u,a.o.zb&&QD(a,a.E,1),Z(a,0),a.c[a.u]=5,a.t[a.v]=2,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.o.zb?(a.t[a.v]=1,QD(a,a.u,-1)):a.t[a.v]=2,c=3;else if(235==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.c[a.u]=5,a.E=a.u-1,Z(a,0),a.c[a.u]=5,a.t[a.v]=2,c=3;else if(240==a.o.d)Z(a,0),a.E= 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if(258==a.o.d)Z(a,0),a.c[a.u]=4, -c=1;else if(259==a.o.d)Z(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)Z(a,0),a.E=a.u,Z(a,0),c=2;else if(247==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=3;else if(248==a.o.d)Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),a.E=a.u,Z(a,0),c=4;else if(253==a.o.d){var d,e,f,g,j,h,n,o,r,q,u;if(a.o.Qb){c=0;o=a.o.Qb;for(n=1;n<=o.z;++n)d=o.r[n][0],1==o.r[n][1]&&(c=d);d=a.u;n=a.E;Z(a,0);e=a.K[a.u];g=a.N[a.u];FD(a,a.u);e=a.K[n]-e;g=a.N[n]-g;h=Math.sqrt(e*e+g*g);g/=h;e/=h;for(h=1;h<=o.u;++h)VD(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], -a.y[a.u]=o.y[h],a.K[a.u]=o.K[h],a.N[a.u]=o.N[h];for(h=1;h<=o.v;++h)bE(a),a.I[a.v]=o.I[h]+d,a.J[a.v]=o.J[h]+d,a.t[a.v]=o.t[h];ED(a);a.E=c+d;Z(a,0);o=a.K[a.u];q=a.N[a.u];FD(a,a.u);f=a.K[c+d]-o;j=a.N[c+d]-q;h=Math.sqrt(f*f+j*j);j/=h;f/=h;for(h=d+1;h<=a.u;++h)a.K[h]-=o,a.N[h]-=q,r=a.K[h]*f+a.N[h]*j,u=a.N[h]*f-a.K[h]*j,a.K[h]=r,a.N[h]=u,r=-a.K[h]*e+a.N[h]*g,u=-a.N[h]*e-a.K[h]*g,a.K[h]=r,a.N[h]=u,a.K[h]+=a.K[n],a.N[h]+=a.N[n];bE(a);a.I[a.v]=n;a.J[a.v]=c+d;ED(a);b&&(FD(a,n),GC(a))}c=4}rG(a,c);a.E=a.G;b&& -(a.E=0)} -function qG(a,b,c,d){var e,f,g,j,h;e=a.H[b][1];f=a.H[b][2];g=a.K[f]-a.K[e];j=-(a.N[f]-a.N[e]);h=Math.sqrt(g*g+j*j);0.001>h&&(h=0.001);j/=h;g/=h;1>(0>=(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j?0-((a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j):(a.N[b]-a.N[e])*g+(a.K[b]-a.K[e])*j)?(g=a.K[b]-a.K[e],j=a.N[b]-a.N[e],h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),j/=h,g/=h,d[0]=a.K[e]+h*g-c*j,d[1]=a.N[e]+c*g+h*j):(g=(a.K[e]+a.K[f])/2,e=(a.N[e]+a.N[f])/2,g=a.K[b]-g,j=a.N[b]-e,h=Math.sqrt(g*g+j*j),0.001>h&&(h=0.001),d[0]=a.K[b]+ -c*g/h,d[1]=a.N[b]+c*j/h)} -function RD(a){var b,c,d,e,f,g,j,h,n,o,r,q,u;n=-1;j=6;switch(a.o.d){case 206:j=3;break;case 207:j=4;break;case 208:case 221:case 223:j=5;break;case 210:case 209:j=6;break;case 211:j=7;break;case 212:j=8;break;case 229:j=9}f=6.283185307179586/j;h=625*a.o.C*a.o.C/2/(1-Math.cos(f));h=Math.sqrt(h);if(0<a.E)if(2>a.A[a.E])sG(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,Z(a,0),a.E=a.u,sG(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){rq(a.o,"ERROR - cannot add aromatic spiro ring !");a.o.P=9; -return}for(d=1;d<=a.A[a.E];++d)if(b=a.t[pG(a,a.E,a.H[a.E][d])],2<d||1!=b){rq(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(EC,m,-1,2,1);qG(a,a.E,h,b);e=a.K[a.E]-b[0];g=a.N[a.E]-b[1];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;for(d=1;d<=j;++d)VD(a),r=f*d+1.5707963267948966,a.K[a.u]=b[0]+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=b[1]+h*(Math.cos(r)*e+Math.sin(r)*g)}else if(0<a.F){b=a.I[a.F];c=a.J[a.F];d=0;2==a.A[b]?a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]:2==a.A[c]&&(a.H[c][1]!= -b?d=a.H[c][1]:d=a.H[c][2],o=b,b=c,c=o);0==d&&(a.H[b][1]!=c?d=a.H[b][1]:d=a.H[b][2]);e=a.K[c]-a.K[b];g=a.N[c]-a.N[b];o=Math.sqrt(e*e+g*g);0.001>o&&(o=0.001);g/=o;e/=o;r=o/2;u=h*Math.sin(0.5*(3.141592653589793-f));o=1;0<(a.N[d]-a.N[b])*e-(a.K[d]-a.K[b])*g&&(u=-u,o=0);q=a.K[b]+r*e-u*g;u=a.N[b]+u*e+r*g;for(d=1;d<=j;++d)VD(a),r=f*(d+0.5)+3.141592653589793*o,a.K[a.u]=q+h*(Math.sin(r)*e-Math.cos(r)*g),a.N[a.u]=u+h*(Math.cos(r)*e+Math.sin(r)*g),1==o?(d==j&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j-1&&(a.K[a.u]= -a.K[c],a.N[a.u]=a.N[c])):(d==j-1&&(a.K[a.u]=a.K[b],a.N[a.u]=a.N[b]),d==j&&(a.K[a.u]=a.K[c],a.N[a.u]=a.N[c]))}else{b=0.5;6==j&&(b=0);for(d=1;d<=j;++d)VD(a),r=f*(d-b),a.K[a.u]=a.M+h*Math.sin(r),a.N[a.u]=a.P+h*Math.cos(r)}b=j;h=0;for(f=1;f<=b;++f)bE(a),a.t[a.v]=1,h=a.u-b+f,a.A[h]=2,a.I[a.v]=h,a.J[a.v]=h+1;a.J[a.v]=a.u-b+1;if(209==a.o.d){if(a.t[a.v-4]=2,a.t[a.v-2]=2,a.t[a.v]=2,0<a.F)if(1==a.t[a.F]){if(b=0,1<a.A[a.I[a.F]]&&(b=a.H[a.I[a.F]][1],h=a.I[a.F],b==a.J[a.F]&&(b=a.H[a.I[a.F]][2])),0==b&&1<a.A[a.J[a.F]]&& -(b=a.H[a.J[a.F]][1],h=a.J[a.F],b==a.J[a.F]&&(b=a.H[a.J[a.F]][2])),0<b)for(f=1;f<=a.v;++f)if(a.I[f]==b&&a.J[f]==h||a.I[f]==h&&a.J[f]==b){1!=a.t[f]&&(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=3);break}}else a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-5]=2,a.t[a.v-3]=2,a.t[a.v-1]=2}else if(221==a.o.d||223==a.o.d)if(0<a.F){if(1==a.t[a.F]){b=!1;for(f=1;f<=a.A[a.I[a.F]];++f)if(h=a.H[a.I[a.F]][f],1<a.t[pG(a,a.I[a.F],h)]){b=!0;break}for(f=1;f<=a.A[a.J[a.F]];++f)if(h=a.H[a.J[a.F]][f], -1<a.t[pG(a,a.J[a.F],h)]){b=!0;break}b||(a.t[a.F]=2)}a.t[a.v-4]=2;a.c[a.u-2]=5}else 0<a.E?221==a.o.d?(a.t[a.v-4]=1,a.t[a.v-2]=1,a.t[a.v-1]=1,a.t[a.v-3]=2,a.t[a.v]=2,a.c[a.u-1]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5):(a.t[a.v-3]=1,a.t[a.v-2]=1,a.t[a.v]=1,a.t[a.v-4]=2,a.t[a.v-1]=2,a.c[a.u-2]=5);h=y(I,s,-1,a.u+1,1);for(f=1;f<=j;++f)b=a.u-j+f,c=a.v-j+f,a.H[b][1]=b-1,a.H[b][2]=b+1,b=a.I[c],e=a.J[c],a.L[c]=O(N(bD((a.K[b]+a.K[e])/2))),a.O[c]=O(N(bD((a.N[b]+a.N[e])/ -2)));a.H[a.u-j+1][1]=a.u;a.H[a.u][2]=a.u-j+1;for(f=a.u-j+1;f<=a.u;++f){h[f]=0;g=51;c=0;for(b=1;b<=a.u-j;++b)e=a.K[f]-a.K[b],d=a.N[f]-a.N[b],e=e*e+d*d,50>e&&e<g&&(g=e,c=b);0<c&&(0==a.E||c==a.E)&&(h[f]=c)}g=a.v-j;f=g+1;a:for(;f<=g+j;++f)if(b=a.I[f],e=a.J[f],0<h[b]&&0<h[e]){for(c=1;c<=g;++c)if(a.I[c]==h[b]&&a.J[c]==h[e]||a.J[c]==h[b]&&a.I[c]==h[e])continue a;bE(a);a.t[a.v]=a.t[f];a.I[a.v]=h[b];a.H[h[b]][++a.A[h[b]]]=h[e];a.J[a.v]=h[e];a.H[h[e]][++a.A[h[e]]]=h[b];a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ -2)));a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(bE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[b],a.H[h[b]][++a.A[h[b]]]=e,a.J[a.v]=e,a.H[e][++a.A[e]]=h[b],a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(bE(a),a.t[a.v]=a.t[f],a.I[a.v]=h[e],a.H[h[e]][++a.A[h[e]]]=b,a.J[a.v]=b,a.H[b][++a.A[b]]=h[e],a.L[a.v]=O(N(bD((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(bD((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2))));d=a.u-j;for(f=a.u;f>d;--f)if(0< -h[f]&&(FD(a,f),3==a.c[h[f]])){o=0;for(b=1;b<=a.A[h[f]];++b){e=a.H[h[f]][b];for(c=1;c<=a.v;++c)(a.I[c]==h[f]&&a.J[c]==e||a.I[c]==e&&a.J[c]==h[f])&&(o+=a.t[c])}if(4<o)for(c=g+1;c<=g+j;++c)a.t[c]=1}0<a.E&&rG(a,j);-1<n&&(a.E=n)} -function sG(a,b,c,d){var e,f,g,j,h,n;0==a.A[a.E]?(e=0,f=1):(e=a.H[a.E][1],f=a.K[a.E]-a.K[e],e=a.N[a.E]-a.N[e],g=Math.sqrt(f*f+e*e),0.001>g&&(g=0.001),e/=g,f/=g);h=a.K[a.E]+d*f;n=a.N[a.E]+d*e;for(g=1;g<=b;++g)VD(a),j=c*g-1.5707963267948966,a.K[a.u]=h+d*(Math.sin(j)*f-Math.cos(j)*e),a.N[a.u]=n+d*(Math.cos(j)*f+Math.sin(j)*e)}function rG(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=YD(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} -function pG(a,b,c){var d;for(d=1;d<=a.v;++d)if(a.I[d]==b&&a.J[d]==c||a.I[d]==c&&a.J[d]==b)return d;return 0}function tG(a,b,c){var d,e,f,g;e=ah;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Ss(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Ss(c[d])&&!ts(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Ms(c[d],e)&&(b[d]=g,c[d]=ah,++f);if(f==a.u)break}return g==a.u} -function GC(a){var b,c,d;b=y(EC,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{FC(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;HC(a)}} -function FC(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function QD(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=uG(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&rq(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?rq(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?rq(a.o,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?rq(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:rq(a.o,"Charge change not possible on the halogen !");break;case 18:rq(a.o, -"Use X button to change charge on the X atom !")}} -function rD(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(I,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(I,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&FD(a,c);GC(a);rq(a.o,"Smaller part(s) removed !");return 1} -function YD(a,b){var c,d,e,f,g;f=51;g=0;for(e=1;e<a.u;++e)b!=e&&(c=a.K[b]-a.K[e],d=a.N[b]-a.N[e],c=c*c+d*d,50>c&&c<f&&(f=c,g=e));return g} -function cE(a){var b,c,d;for(d=1;d<=a.v;++d){b=a.I[d];c=a.J[d];if(1==a.B[b]&&-1==a.B[c]||-1==a.B[b]&&1==a.B[c])if(1==a.t[d]||2==a.t[d]){if(3!=a.c[b]&&3!=a.c[c]&&a.o.zb)continue;if(1==a.c[b]||1==a.c[c])continue;if(2==a.c[b]||2==a.c[c])continue;if(9==a.c[b]||10==a.c[b]||11==a.c[b]||12==a.c[b]||9==a.c[c]||10==a.c[c]||11==a.c[c]||12==a.c[c])continue;a.B[b]=0;a.B[c]=0;++a.t[d];HD(a)}1==a.B[b]&&1==a.B[c]&&(2==a.t[d]?a.t[d]=1:3==a.t[d]&&(a.t[d]=2),HD(a));4==a.t[d]&&(a.t[d]=1)}} -function oG(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 ED(a){var b;vG(a);b=a.t.length;a.L=y(I,s,-1,b,1);a.O=y(I,s,-1,b,1);HC(a);HD(a)} -function VD(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(I,s,-1,c,1),IF(a.c,b,a.c.length),a.c=b,b=y(I,s,-1,c,1),IF(a.B,b,a.B.length),a.B=b,b=y(I,s,-1,c,1),IF(a.y,b,a.y.length),a.y=b,b=y(I,s,-1,c,1),IF(a.e,b,a.e.length),a.e=b,b=y($r,m,1,c,0),IF(a.d,b,a.d.length),a.d=b,b=y($r,m,1,c,0),IF(a.p,b,a.p.length),a.p=b,b=y(EC,m,-1,c,1),IF(a.K,b,a.K.length),a.K=b,b=y(EC,m,-1,c,1),IF(a.N,b,a.N.length),a.N=b,b=Pr([c,7]),IF(a.H,b,a.H.length),a.H=b,c=y(I,s,-1,c,1),IF(a.A,c,a.A.length),a.A=c);a.c[a.u]= -3;a.B[a.u]=0;a.e[a.u]=0;a.d[a.u]=null;a.y[a.u]=0}function hD(a,b,c,d,e,f,g){var j;j=O(N(bD(a.K[c]-d/2)));g||(j-=e-d);a=O(N(bD(a.N[c]-~~(f/2))));return new yy(j-1-b,a-b,e+1+2*b,f+2*b)} -function bE(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(I,s,-1,b,1),IF(a.I,c,a.I.length),a.I=c,c=y(I,s,-1,b,1),IF(a.J,c,a.J.length),a.J=c,c=y(I,s,-1,b,1),IF(a.t,c,a.t.length),a.t=c,c=y(I,s,-1,b,1),IF(a.C,c,a.C.length),a.C=c,c=y(I,s,-1,b,1),IF(a.L,c,a.L.length),a.L=c,c=y(I,s,-1,b,1),IF(a.O,c,a.O.length),a.O=c,b=y($r,m,1,b,0),IF(a.f,b,a.f.length),a.f=b);a.t[a.v]=1;a.C[a.v]=0;a.f[a.v]=null} -function LD(a,b){var c,d,e,f,g,j,h;if(0==a.u)return l;j=b;79<b.length&&(j=b.substr(0,76)+"...");j+=(cC(),aa);j+="JME 2013-10-12 "+new WF+"\n \n";j+=KD(a.u,3)+KD(a.v,3);j+=" 0 0 0 0 0 0 0 0999 V2000\n";g=-1.7976931348623157E308;c=1.7976931348623157E308;for(e=1;e<=a.u;++e)a.N[e]>g&&(g=a.N[e]),a.K[e]<c&&(c=a.K[e]);for(e=1;e<=a.u;++e){j+=hE(0.055999999999999994*(a.K[e]-c),10,4)+hE(0.055999999999999994*(g-a.N[e]),10,4)+hE(0,10,4);h=gD(a,e);1==h.length?h+=" ":2==h.length?h+=ba:3<h.length&&(h="Q "); -j+=ba+h;d=0;0<a.B[e]&&4>a.B[e]?d=4-a.B[e]:0>a.B[e]&&-4<a.B[e]&&(d=4-a.B[e]);h=" 0"+KD(d,3)+" 0 0 0 0 0 0 0";f=-1;for(d=1;d<=a.z;++d)if(a.r[d][0]==e){f=a.r[d][1];break}-1<f?h+=KD(f,3):h+=" 0";j+=h+" 0 0\n"}for(e=1;e<=a.v;++e)g=a.t[e],1==a.t[e]?g=1:wG(a,e)&&(g=2),c=KD(a.I[e],3)+KD(a.J[e],3),d=0,1==a.t[e]&&1==a.C[e]?d=1:1==a.t[e]&&2==a.C[e]&&(d=6),1==a.t[e]&&3==a.C[e]&&(d=1,c=KD(a.J[e],3)+KD(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=KD(a.J[e],3)+KD(a.I[e],3)),j+=c+KD(g,3)+KD(d,3)+" 0 0 0\n"; -for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+KD(e,4)+KD(a.B[e],4)+aa);return j+"M END\n"} -function jE(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,R,sb,W,M,ca,Ac,Wf,yb,Jd,Kd,Ld,Va,Bc;r=y(I,s,-1,a.u+10,1);q=y(I,s,-1,a.u+10,1);n=y(I,s,-1,a.u+1,1);o=y(I,s,-1,7,1);yb=y(I,s,-1,a.u+1,1);v=y(xG,m,-1,a.u+1,2);D=y(xG,m,-1,a.v+1,2);ca=0;if(0==a.u)return l;rD(a,!0);Wf=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){Wf=!1;break}if(a.o.t&&Wf){yG(a);cE(a);zG(a,D);AG(a,v,D);var Eb,nd,bf,Zb,se,od,pd,fb,xH,Qd,w,xa,om,pm,vs,hf,Na,qm,rm,Ec,sm;Eb=y(I,s,-1,a.u+1,1);nd=y(I,s,-1,a.u+1,1);fb=y(BG,m,-1,a.u+1,3);var ws=a.u,tm, -jh,xs,hg,qj,Ae,jf;qj=y(BG,m,-1,ws+2,3);Ae=y(I,s,-1,100,1);jf=5;hg=0;Ae[0]=3;qj[1]=ch;qj[2]=dh;xs=2;if(!(3>ws))for(;jf<Ae[hg]*Ae[hg];){jh=0;for(tm=!0;tm&&jh<=hg&&jf>=Ae[jh]*Ae[jh];)0==jf%Ae[jh]?tm=!1:++jh;if(tm){qj[++xs]=Ps(jf);if(xs>=ws)break;hg<Ae.length-1&&(++hg,Ae[hg]=jf)}jf+=2}for(w=1;w<=a.u;++w){for(xa=rm=1;xa<=a.v;++xa)(a.I[xa]==w||a.J[xa]==w)&&(rm*=a.i[xa]);qm=a.c[w];18==qm&&(sm=a.p[w],od=sm.charCodeAt(0)-65+1,pd=0,1<sm.length&&(pd=sm.charCodeAt(1)-97),0>od&&(od=0),0>pd&&(pd=0),qm=28*od+pd); -hf=0;-2>a.B[w]?hf=1:-2==a.B[w]?hf=2:-1==a.B[w]?hf=3:1==a.B[w]?hf=4:2==a.B[w]?hf=5:2<a.B[w]&&(hf=6);Ec=1;fb[w]=Ps(rm);Ec*=126;fb[w]=Ks(fb[w],Ps(a.y[w]*Ec));Ec*=7;fb[w]=Ks(fb[w],Ps(hf*Ec));Ec*=7;fb[w]=Ks(fb[w],Ps(qm*Ec));Ec*=783;fb[w]=Ks(fb[w],Ps(a.A[w]*Ec))}for(se=0;!tG(a,Eb,fb);){vs=!1;for(w=1;w<=a.u;++w)Eb[w]!=nd[w]&&(nd[w]=Eb[w],vs=!0);if(vs){for(w=1;w<=a.u;++w){fb[w]=bh;for(xa=1;xa<=a.A[w];++xa)fb[w]=Ts(fb[w],qj[Eb[a.H[w][xa]]])}se=0}else if(0<se){for(w=1;w<=a.u;++w)fb[w]=bh;w=1;a:for(;w<=a.u- -1;++w)for(xa=w+1;xa<=a.u;++xa)if(Eb[w]==Eb[xa]){fb[w]=ch;break a}}else{for(w=1;w<=a.u;++w){fb[w]=bh;for(xa=1;xa<=a.A[w];++xa)bf=a.H[w][xa],fb[w]=Ts(fb[w],Ps(a.c[bf]*a.i[pG(a,w,bf)]))}se=1}tG(a,Eb,fb);for(w=1;w<=a.u;++w)fb[w]=Ps(nd[w]*a.u+Eb[w])}for(w=1;w<=a.u;++w)nd[w]=Eb[w];for(Na=1;Na<=a.u;++Na)for(w=1;w<=a.u;++w)if(nd[w]==Na){a.c[0]=a.c[w];a.B[0]=a.B[w];a.K[0]=a.K[w];a.N[0]=a.N[w];a.A[0]=a.A[w];a.c[w]=a.c[Na];a.B[w]=a.B[Na];a.K[w]=a.K[Na];a.N[w]=a.N[Na];a.A[w]=a.A[Na];a.c[Na]=a.c[0];a.B[Na]=a.B[0]; -a.K[Na]=a.K[0];a.N[Na]=a.N[0];a.A[Na]=a.A[0];nd[w]=nd[Na];nd[Na]=Na;a.p[0]=a.p[w];a.p[w]=a.p[Na];a.p[Na]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Na];a.e[Na]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Na];a.d[Na]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Na];a.y[Na]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Eb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Eb[a.I[w]],a.J[w]=Eb[a.J[w]],a.I[w]>a.J[w]&&(Qd=a.I[w],a.I[w]=a.J[w],a.J[w]=Qd,1==a.C[w]?a.C[w]=3:2==a.C[w]?a.C[w]=4:3==a.C[w]?a.C[w]=1:4==a.C[w]&&(a.C[w]=2));for(w=1;w<a.v;++w){pm=om= -a.u;Zb=0;for(xa=w;xa<=a.v;++xa)a.I[xa]<om?(om=a.I[xa],pm=a.J[xa],Zb=xa):a.I[xa]==om&&a.J[xa]<pm&&(pm=a.J[xa],Zb=xa);Qd=a.I[w];a.I[w]=a.I[Zb];a.I[Zb]=Qd;Qd=a.J[w];a.J[w]=a.J[Zb];a.J[Zb]=Qd;Qd=a.t[w];a.t[w]=a.t[Zb];a.t[Zb]=Qd;Qd=a.C[w];a.C[w]=a.C[Zb];a.C[Zb]=Qd;xH=a.f[w];a.f[w]=a.f[Zb];a.f[Zb]=xH}ED(a);HD(a);zG(a,D);AG(a,v,D)}else{zG(a,D);a.i=y(I,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(I,s,-1,a.u+1,1);Bc=1;a.b[1]=1;for(W=0;;){M=0;for(u=1;u<=a.A[c];++u)if(g=a.H[c][u],0<a.b[g]){if(!(a.b[g]> -a.b[c])&&g!=yb[c]){Ac=!0;for(J=1;J<=ca;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Ac=!1;break}Ac&&(++ca,r[ca]=c,q[ca]=g)}}else o[++M]=g;if(0==M){if(Bc==a.u)break;c=n[W--]}else if(1==M)yb[o[1]]=c,c=o[1],a.b[c]=++Bc;else{n[++W]=c;e=0;for(u=1;u<=M;++u)if(h=pG(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=M;++u)if(h=pG(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);yb[e]=c;c=e;a.b[e]=++Bc}}yb=y(I,s,-1,a.u+1,1);b=y(I,s,-1,a.u+1,1);R=y(xG,m,-1,a.u+1,2);Jd=y(xG,m,-1,a.u+1,2);f=Bc=W=0;for(u= -1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(yb[c]=f);b[++Bc]=c;for(a.b[c]=0;;){M=e=0;sb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ca;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++M,a.b[g]<sb&&(e=g,sb=a.b[g]))}if(0==e){if(0==W)break a;Jd[c]=!0;c=n[W--]}else break}f=c;c=e;1<M&&(n[++W]=f,R[e]=!0)}Kd=y(I,s,-1,a.v+1,1);Ld=y(I,s,-1,a.u+1,1);if(a.o.Pb){var zH=yb,xL=ca,ys,AH,kh,Be,zs,As,La,rj,Bs;kh=y(I,s,-1,a.u+1,1);for(La=1;La<=a.u;++La)kh[b[La]]=La;zs=y(xG,m,-1, -a.v+1,2);for(La=1;La<=a.u;++La)ys=b[La],AH=zH[ys],Be=pG(a,ys,AH),0!=Be&&(CG(a,Be,kh,Kd,D),zs[Be]=!0);for(La=1;La<=a.v;++La)zs[La]||CG(a,La,kh,Kd,D);La=1;a:for(;La<=a.u;++La)if(!(2>a.A[La]||4<a.A[La])){As=Bs=0;for(rj=1;rj<=a.A[La];++rj){Be=pG(a,La,a.H[La][rj]);if(5==a.i[Be])continue a;1==a.t[Be]&&0!=DG(a,Be,La)&&++Bs;2==a.t[Be]&&(As=a.H[La][rj])}if(0!=Bs)if(0<As){var ia=a,CH=La,kf=kh,Sc=Ld,kc=void 0,sj=void 0,Fc=void 0,Ce=void 0,Gc=void 0,um=void 0,vm=void 0,wm=void 0,Rd=void 0,Tc=void 0,Uc=void 0, -Cs=void 0,tj=void 0,Sd=void 0,uj=void 0,De=void 0,vj=void 0,Ds=void 0,wj=void 0,Ee=void 0,DH=void 0,lf=void 0,EH=void 0,Es=void 0,xj=void 0,mf=void 0,Uc=1,sj=CH,kc=y(I,s,-1,ia.u+1,1);for(kc[1]=CH;;){Cs=!1;for(Tc=1;Tc<=ia.A[sj];++Tc)if(Fc=ia.H[sj][Tc],!(Fc==kc[1]||Fc==kc[Uc-1]))if(Ce=pG(ia,sj,Fc),2==ia.t[Ce]&&5!=ia.i[Ce]){sj=kc[++Uc]=Fc;Cs=!0;break}if(!Cs)break}if(!(0==Uc%2||2>ia.A[kc[Uc]]||3<ia.A[kc[Uc]])){mf=kc[1];Gc=kc[~~((Uc+1)/2)];Rd=kc[Uc];lf=Ee=De=Sd=0;Es=Ds=!1;for(Tc=1;Tc<=ia.A[mf];++Tc)Fc= -ia.H[mf][Tc],Ce=pG(ia,mf,Fc),1!=ia.t[Ce]||5==ia.i[Ce]||(0==Sd?Sd=Fc:De=Fc);0<kf[De]&&kf[Sd]>kf[De]&&(um=Sd,Sd=De,De=um);tj=Sd;0==Sd&&(tj=De,Ds=!0);for(Tc=1;Tc<=ia.A[Rd];++Tc)Fc=ia.H[Rd][Tc],Ce=pG(ia,Rd,Fc),1!=ia.t[Ce]||5==ia.i[Ce]||(0==Ee?Ee=Fc:lf=Fc);0<kf[lf]&&kf[Ee]>kf[lf]&&(um=Ee,Ee=lf,lf=um);wj=Ee;0==Ee&&(wj=lf,Es=!0);uj=DG(ia,pG(ia,mf,Sd),mf);vj=DG(ia,pG(ia,mf,De),mf);DH=DG(ia,pG(ia,Rd,Ee),Rd);EH=DG(ia,pG(ia,Rd,lf),Rd);1<(0>uj+vj?-(uj+vj):uj+vj)||0!=DH||0!=EH?rq(ia.o,"Bad stereoinfo on allene !"): -(vm=ia.K[kc[Uc-1]]-ia.K[Rd],wm=ia.N[kc[Uc-1]]-ia.N[Rd],xj=Math.sqrt(vm*vm+wm*wm),0.001>xj&&(xj=0.001),0<(ia.N[wj]-ia.N[kc[Uc-1]])*(vm/xj)-(ia.K[wj]-ia.K[kc[Uc-1]])*(wm/xj)?Sc[Gc]=1:Sc[Gc]=-1,Ds&&(Sc[Gc]*=-1),Es&&(Sc[Gc]*=-1),tj==Sd&&0>uj&&(Sc[Gc]*=-1),tj==De&&0>vj&&(Sc[Gc]*=-1),kf[tj]>kf[wj]&&(Sc[Gc]*=-1))}}else b:{var ub=a,Ya=La,Fs=zH,FH=kh,GH=r,HH=q,yL=xL,xm=Ld,ym=void 0,Vc=void 0,Gs=void 0,lh=void 0,Aa=void 0,mh=void 0,rd=void 0,yj=void 0,Td=void 0,Nb=void 0,ga=void 0,fa=void 0,Fe=void 0,zm=void 0, -Wc=void 0,K=void 0,Am=void 0,fa=y(I,s,-1,4,1),zm=y(I,s,-1,4,1),zj=void 0,Xc=void 0,Bm=void 0,Cm=void 0,Hs=void 0,Aj=void 0,Aj=-1;0<Fs[Ya]&&(fa[++Aj]=Fs[Ya]);for(Xc=1;Xc<=yL;++Xc)GH[Xc]==Ya&&(fa[++Aj]=HH[Xc]),HH[Xc]==Ya&&(fa[++Aj]=GH[Xc]);for(Xc=Aj+1;Xc<ub.A[Ya];++Xc){Hs=ub.u+1;Bm=1;c:for(;Bm<=ub.A[Ya];++Bm){zj=ub.H[Ya][Bm];for(Cm=0;Cm<Xc;++Cm)if(zj==fa[Cm])continue c;FH[zj]<Hs&&(Hs=FH[zj],fa[Xc]=zj)}}0==Fs[Ya]&&0<ub.y[Ya]?(fa[3]=fa[2],fa[2]=fa[1],fa[1]=fa[0],fa[0]=-1):0<ub.y[Ya]&&(fa[3]=fa[2],fa[2]= -fa[1],fa[1]=-1);for(Aa=yj=mh=lh=Am=rd=Nb=0;4>Aa;++Aa)0>=fa[Aa]||(ym=pG(ub,Ya,fa[Aa]),zm[Aa]=DG(ub,ym,Ya),0<zm[Aa]?(++Nb,Am=fa[Aa],mh=fa[Aa]):0>zm[Aa]?(++rd,lh=fa[Aa],mh=fa[Aa]):yj=fa[Aa]);Td=Nb+rd;K=y(I,s,-1,4,1);Wc=0;if(3==ub.A[Ya]){if(1==Nb&&1==rd||3==Td&&0<Nb&&0<rd){rq(ub.o,"Error in C3H stereospecification !");break b}Fe=fa[0];1==Td?Fe=mh:2==Td&&(Fe=yj);ga=nG(ub,Ya,Fe,fa);K[0]=mh;K[1]=-1;K[2]=ga[2];K[3]=ga[1];0<Nb?Wc=1:Wc=-1}else if(4==ub.A[Ya])if(1==Td)ga=nG(ub,Ya,mh,fa),K[0]=ga[0],K[1]=ga[3], -K[2]=ga[2],K[3]=ga[1],0<Nb?Wc=1:Wc=-1;else{Fe=fa[0];1<yj&&(Fe=yj);1==Nb?Fe=Am:1==rd&&(Fe=lh);ga=nG(ub,Ya,Fe,fa);Vc=y(I,s,-1,4,1);for(Aa=0;4>Aa;++Aa)ym=pG(ub,Ya,ga[Aa]),Vc[Aa]=DG(ub,ym,Ya);if(4==Td){if(0==Nb||0==rd){rq(ub.o,"Error in C4 stereospecification !");break b}if(1==Nb||1==rd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],Wc=Vc[0];else{for(Aa=0;4>Aa;++Aa)-1==Vc[Aa]&&(Vc[Aa]=0);Td=2}}else if(3==Td)if(3==Nb||3==rd)K[0]=ga[0],K[1]=ga[3],K[2]=ga[2],K[3]=ga[1],0<Nb?Wc=-1:Wc=1;else{1==Nb?Nb=Gs=1:rd= -Gs=-1;for(Aa=0;4>Aa;++Aa)Vc[Aa]==Gs&&(Vc[Aa]=0);Td=2}if(2==Td)if(1==Nb&&1==rd)ga[1]==lh?(ga[1]=ga[2],ga[2]=ga[3]):ga[2]==lh&&(ga[2]=ga[3]),K[0]=Am,K[1]=lh,K[2]=ga[2],K[3]=ga[1],Wc=1;else{if(Vc[0]==Vc[1]||Vc[1]==Vc[2]){rq(ub.o,"Error in C4 stereospecification ! 2/0r");break b}0!=Vc[0]?(K[0]=ga[0],K[1]=ga[2],K[2]=ga[1],K[3]=ga[3]):(K[0]=ga[1],K[1]=ga[3],K[2]=ga[2],K[3]=ga[0]);1<Nb?Wc=1:Wc=-1}}var ob=void 0;fa[0]==K[1]?(ob=K[0],K[0]=K[1],K[1]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[0]==K[2]?(ob=K[2],K[2]=K[0], -K[0]=ob,ob=K[1],K[1]=K[3],K[3]=ob):fa[0]==K[3]&&(ob=K[3],K[3]=K[0],K[0]=ob,ob=K[1],K[1]=K[2],K[2]=ob);fa[1]==K[2]?(ob=K[1],K[1]=K[2],K[2]=ob,ob=K[2],K[2]=K[3],K[3]=ob):fa[1]==K[3]&&(ob=K[1],K[1]=K[3],K[3]=ob,ob=K[2],K[2]=K[3],K[3]=ob);K[2]==fa[2]?xm[Ya]=1:K[2]==fa[3]?xm[Ya]=-1:rq(ub.o,"Error in stereoprocessing ! - t30");xm[Ya]*=Wc}}}Va=new HF;j=y(I,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u];R[c]&&(Va.b.b+=ua);0<yb[u]&&EG(a,c,yb[c],Va,Kd);var nh=v[c],Gb=void 0,Bj=void 0, -oh=void 0,U=void 0,U=Oc,Gb=!1;0!=a.B[c]&&(Gb=!0);0!=Ld[c]&&(Gb=!0);oh=-1;for(Bj=1;Bj<=a.z;++Bj)if(a.r[Bj][0]==c){oh=a.r[Bj][1];break}-1<oh&&(Gb=!0);a.o.Ob&&0<a.e[c]&&(Gb=!0,oh=1);switch(a.c[c]){case 2:U=Bb;break;case 3:nh?U="c":U=Fb;break;case 4:nh?(U=wf,0<a.y[c]&&(Gb=!0)):U=ec;break;case 5:nh?U="o":U=mc;break;case 7:nh?(U="p",0<a.y[c]&&(Gb=!0)):U=oc;break;case 8:nh?U=ig:U=zc;break;case 13:nh?U=lg:U=Dc;Gb=!0;break;case 6:U=Hc;Gb=!0;break;case 9:U=Qb;break;case 10:U=Kb;break;case 11:U=Db;break;case 12:U= -Wb;break;case 1:U=Ub;Gb=!0;break;case 19:U=pc;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.p[c],(G(U,wa)||G(U,ad)||G(U,wb))&&(Gb=!1)}Gb&&(U=Pc+U,1==Ld[c]?U+=vb:-1==Ld[c]&&(U+="@@"),1==a.y[c]?U+=Ub:1<a.y[c]&&(U+=Ub+a.y[c]),0!=a.B[c]&&(0<a.B[c]?U+=ya:U+=Ca,1<Kj(a.B[c])&&(U+=Kj(a.B[c]))),-1<oh&&(U+=lb+oh),U+=Yc);gn(Va.b,U);for(E=1;E<=ca;++E)if(r[E]==c||q[E]==c)d=q[E],d==c&&(d=r[E]),j[c]<j[d]&&EG(a,r[E],q[E],Va,Kd),9<E&&(Va.b.b+="%"),fn(Va,l+ -(new T(E)).b);Jd[c]&&(Va.b.b+=va)}return Va.b.b}function iE(a){a=new rC(a);ED(a);return a} -function FD(a,b){var c,d,e,f;f=0;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],c!=b&&d!=b&&(++f,a.I[f]=c,c>b&&--a.I[f],a.J[f]=d,d>b&&--a.J[f],a.t[f]=a.t[e],a.C[f]=a.C[e],a.L[f]=a.L[e],a.O[f]=a.O[e],a.f[f]=a.f[e]);a.v=f;for(e=b;e<a.u;++e){a.c[e]=a.c[e+1];a.B[e]=a.B[e+1];a.K[e]=a.K[e+1];a.N[e]=a.N[e+1];a.y[e]=a.y[e+1];a.e[e]=a.e[e+1];a.d[e]=a.d[e+1];a.A[e]=a.A[e+1];a.p[e]=a.p[e+1];for(f=1;f<=a.A[e];++f)a.H[e][f]=a.H[e+1][f]}--a.u;if(0==a.u)IC(a.o);else{for(e=1;e<=a.u;++e){d=0;for(f=1;f<=a.A[e];++f)c=a.H[e][f], -c==b?++a.y[e]:(c>b&&--c,a.H[e][++d]=c);a.A[e]=d}e=1;a:for(;e<=a.z;++e)if(a.r[e][0]==b){for(f=e;f<a.z;++f)a.r[f][0]=a.r[f+1][0],a.r[f][1]=a.r[f+1][1];--a.z;break a}for(e=1;e<=a.z;++e)a.r[e][0]>b&&--a.r[e][0]}} -function GD(a,b){var c,d,e,f;c=a.I[b];d=a.J[b];for(e=b;e<a.v;++e)a.I[e]=a.I[e+1],a.J[e]=a.J[e+1],a.t[e]=a.t[e+1],a.C[e]=a.C[e+1],a.L[e]=a.L[e+1],a.O[e]=a.O[e+1],a.f[e]=a.f[e+1];--a.v;f=0;for(e=1;e<=a.A[c];++e)a.H[c][e]!=d&&(a.H[c][++f]=a.H[c][e]);a.A[c]=f;f=0;for(e=1;e<=a.A[d];++e)a.H[d][e]!=c&&(a.H[d][++f]=a.H[d][e]);a.A[d]=f;c<d&&(f=c,c=d,d=f);0==a.A[c]&&FD(a,c);0==a.A[d]&&FD(a,d)} -function yG(a){var b,c,d;if(!a.o.O){c=a.u;a:for(;1<=c;--c)if(d=a.H[c][1],1==a.c[c]&&1==a.A[c]&&0==a.B[c]&&1!=a.c[d]&&18>a.c[d]){for(b=1;b<=a.z;++b)if(a.r[b][0]==c)continue a;b=pG(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&FD(a,c)}}}function vG(a){var b;b=a.c.length;a.H=Pr([b,7]);a.A=y(I,s,-1,b,1);for(b=1;b<=a.u;++b)a.A[b]=0;for(b=1;b<=a.v;++b)6>a.A[a.I[b]]&&(a.H[a.I[b]][++a.A[a.I[b]]]=a.J[b]),6>a.A[a.J[b]]&&(a.H[a.J[b]][++a.A[a.J[b]]]=a.I[b])} -function AG(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(I,s,-1,a.v+1,1);r=y(xG,m,-1,a.u+1,2);for(h=1;h<=a.u;++h){r[h]=!1;b[h]=!1;a:{d=void 0;for(d=1;d<=a.A[h];++d)if(c[pG(a,h,a.H[h][d])]){d=!0;break a}d=!1}if(d&&!(3<a.A[h]+a.y[h]))switch(a.c[h]){case 3:case 4:case 7:case 5:case 8:case 13:r[h]=!0;break;case 18:0==a.p[h].indexOf(wb)?r[h]=!1:r[h]=!0}}if(a.n){var q;d=y(xG,m,-1,a.u+1,2);e=!1;for(h=1;h<=a.v;++h)f=a.I[h],g=a.J[h],d[f]=!0,d[g]=!0,(18==a.c[f]||18==a.c[g])&&(e=!0);if(e){h=1;a:for(;h<=a.v;++h)if(c[h]){f= -a.I[h];g=a.J[h];e=y(xG,m,-1,a.u+1,2);for(n=1;n<=a.A[f];++n)j=a.H[f][n],j!=g&&d[j]&&(e[j]=!0);for(q=!1;;){for(n=1;n<=a.u;++n){q=!1;if(e[n]&&d[n]&&n!=f)for(o=1;o<=a.A[n];++o){j=a.H[n][o];if(j==g){for(f=1;f<=a.u;++f)e[f]&&(5==a.c[f]&&(a.c[f]=18,a.p[f]="#8"),4==a.c[f]&&(a.c[f]=18,a.p[f]="#7"),8==a.c[f]&&(a.c[f]=18,a.p[f]="#16"));continue a}!e[j]&&d[j]&&(q=e[j]=!0)}if(q)break}if(!q)break}}}}for(j=1;j<=a.v;++j)1==a.t[j]?a.i[j]=1:wG(a,j)?a.i[j]=2:3==a.t[j]&&(a.i[j]=3);j=1;a:for(;j<=a.v;++j)if(c[j]&&(f=a.I[j], -g=a.J[j],r[f]&&r[g])){d=y(xG,m,-1,a.u+1,2);for(h=1;h<=a.A[f];++h)e=a.H[f][h],e!=g&&r[e]&&(d[e]=!0);for(o=!1;;){for(h=1;h<=a.u;++h){o=!1;if(d[h]&&r[h]&&h!=f)for(n=1;n<=a.A[h];++n){e=a.H[h][n];if(e==g){b[f]=!0;b[g]=!0;a.i[j]=5;continue a}!d[e]&&r[e]&&(o=d[e]=!0)}if(o)break}if(!o)break}}}function HC(a){var b,c,d;for(d=1;d<=a.v;++d)b=a.I[d],c=a.J[d],a.L[d]=O(N(bD((a.K[b]+a.K[c])/2))),a.O[d]=O(N(bD((a.N[b]+a.N[c])/2)))}function zG(a,b){var c;for(c=1;c<=a.v;++c)iD(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} -function gD(a,b){var c;c=(cC(),iC)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function wG(a,b){return 2==a.t[b]?!0:!1}function iD(a,b,c){var d,e,f,g;g=1;a.b=y(I,s,-1,a.u+1,1);for(d=1;d<=a.u;++d)a.b[d]=0;for(d=a.b[b]=1;d<=a.A[b];++d)a.H[b][d]!=c&&(a.b[a.H[b][d]]=++g);for(f=!1;;){for(d=1;d<=a.u;++d){f=!1;if(0<a.b[d]&&d!=b)for(e=1;e<=a.A[d];++e)0==a.b[a.H[d][e]]&&(a.b[a.H[d][e]]=++g,f=!0);if(f)break}if(!f)break}return 0==a.b[c]} -function TD(a){var b,c;a.o.S=!0;if(a.o.Ob)a.k=-1,0==a.e[a.E]?a.e[a.E]=4:a.e[a.E]=0;else{for(b=1;b<=a.z;++b)if(a.E==a.r[b][0]){if(-1==a.o.z){for(;b<a.z;++b)a.r[b][0]=a.r[b+1][0],a.r[b][1]=a.r[b+1][1];--a.z}else c=a.o.z,a.o.r&&(a.o.hb||++a.s,c=a.s),a.r[b][1]=c;return}b=a.r.length;++a.z>b-1&&(b=Pr([b+5,2]),IF(a.r,b,a.r.length),a.r=b);a.r[a.z][0]=a.E;c=a.o.z;a.o.r&&(a.o.hb||++a.s,c=a.s);a.r[a.z][1]=c}}function CD(a){var b;a.z=0;a.s=0;jE(a);for(b=1;b<=a.u;++b)a.E=b,TD(a);a.E=0} -function DD(a){var b,c;b=y(EC,m,-1,4,1);FC(a,b);c=a.o.D.c;a.o.A||(c-=a.o.Z);return b[0]<~~(c/2)-24?1:b[0]>~~(c/2)+24?3:2}function yC(a,b){var c,d,e,f,g,j,h,n;c=y(EC,m,-1,4,1);FC(a,c);d=c[0];e=c[1];j=Math.sin(3.141592653589793*b/180);f=Math.cos(3.141592653589793*b/180);for(g=1;g<=a.u;++g)h=a.K[g]*f+a.N[g]*j,n=-a.K[g]*j+a.N[g]*f,a.K[g]=h,a.N[g]=n;FC(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} -function fE(a){var b,c,d,e,f;e=f=0;for(d=1;d<=a.v;++d)b=a.K[a.I[d]]-a.K[a.J[d]],c=a.N[a.I[d]]-a.N[a.J[d]],f+=Math.sqrt(b*b+c*c);0<a.v?(f/=a.v,e=25*a.o.C/f):1<a.u&&(e=75*a.o.C/Math.sqrt((a.K[1]-a.K[2])*(a.K[1]-a.K[2])+(a.N[1]-a.N[2])*(a.N[1]-a.N[2])));for(d=1;d<=a.u;++d)a.K[d]*=e,a.N[d]*=e} -function JD(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Pc)&&BF(c,Yc))c=c.substr(1,c.length-1-1),a.c[b]=18,a.p[b]=c,a.y[b]=0;else{f=!1;-1<c.indexOf(za)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(ma)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Ub);g=Jj(c.indexOf(ya),c.indexOf(Ca));if(-1<d){j=Rn(c,d+1);try{a.o.z=CB(j,10)}catch(h){if(h=Ei(h),A(h,78))a.o.z=0;else throw h;}a.E=b;TD(a);c=c.substr(0,d-0);a.E=0}if(f)a.p[b]=c,a.c[b]=18,a.y[b]=0;else{d=c;0<e?d=c.substr(0,e-0):0<g&&(d=c.substr(0, -g-0));a.c[b]=G(d,Fb)?3:G(d,Bb)?2:G(d,ec)?4:G(d,mc)?5:G(d,oc)?7:G(d,zc)?8:G(d,Qb)?9:G(d,Kb)?10:G(d,Db)?11:G(d,Wb)?12:G(d,Ub)?1:G(d,Dc)?13:G(d,Hc)?6:G(d,pc)?19:G(d,qc)?20:G(d,rc)?21:G(d,sc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=AF(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=AF(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=AF(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=AF(c,g++);for(;45==e;)--d,e=AF(c,g++)}a.B[b]=d}}} -function qD(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new YB(b);try{for(;b.k=RB(b,b.b),b.k<b.j;)d=oD(CB(UB(b),10)).b,c=e=oD(CB(UB(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=Ei(f),A(f,78))dn(f);else throw f;}}function EG(a,b,c,d,e){b=pG(a,b,c);5!=a.i[b]&&wG(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=ma:9==a.t[b]?(e=tb,a=a.f[b],null!=a&&(e=a),gn(d.b,e)):1==e[b]?d.b.b+=Za:-1==e[b]&&(d.b.b+=Rc)} -function UD(a,b){var c,d;if(1==a.t[b])if(c=a.I[b],d=a.J[b],2>a.A[c]&&2>a.A[d])a.C[b]=0,rq(a.o,"Stereomarking meaningless on this bond !");else switch(a.C[b]){case 0:a.A[d]<=a.A[c]?a.C[b]=1:a.C[b]=3;break;case 1:a.C[b]=2;break;case 2:2<a.A[d]?a.C[b]=3:a.C[b]=1;break;case 3:a.C[b]=4;break;case 4:2<a.A[c]?a.C[b]=1:a.C[b]=3}else 2==a.t[b]?10==a.C[b]?a.C[b]=0:a.C[b]=10:rq(a.o,"Stereomarking allowed only on single and double bonds!")} -function CG(a,b,c,d,e){var f,g,j,h,n,o,r,q,u;if(!(2!=a.t[b]||5==a.i[b])&&(10==a.C[b]||a.o.q&&!e[b]))if(e=a.I[b],f=a.J[b],!(2>a.A[e]||2>a.A[f]||3<a.A[e]||3<a.A[f])){c[e]>c[f]&&(g=e,e=f,f=g);r=o=b=0;q=!1;for(n=1;n<=a.A[e];++n)g=a.H[e][n],g!=f&&(0==o?o=g:r=g);0<r&&c[o]>c[r]&&(g=o,o=r,r=g);h=pG(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=pG(a,e,r),0!=d[h]?b=r:1==a.t[h]&&5!=a.i[h]&&(b=r));c[b]>c[e]&&(q=!0);j=r=o=0;for(n=1;n<=a.A[f];++n)g=a.H[f][n],g!=e&&(0==r?r=g:j=g);0<j&&c[r]<c[j]&&(g=r, -r=j,j=g);h=pG(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=pG(a,f,j),1==a.t[h]&&5!=a.i[h]&&(o=j));if(!(0==b||0==o))if(h=a.K[f]-a.K[e],g=a.N[f]-a.N[e],n=Math.sqrt(h*h+g*g),0.001>n&&(n=0.001),g/=n,h/=n,r=(a.N[b]-a.N[e])*h-(a.K[b]-a.K[e])*g,u=(a.N[o]-a.N[e])*h-(a.K[o]-a.K[e])*g,2>(0>=r?0-r:r)||2>(0>=u?0-u:u))rq(a.o,"Not unique E/Z geometry !");else{j=pG(a,b,e);f=pG(a,o,f);o=1;if(0==d[j]){for(n=1;n<=a.A[b];++n)if(g=a.H[b][n],g!=e&&(h=pG(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 uG(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=pG(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(wG(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function DG(a,b,c){var d;d=a.C[b];return 1>d||4<d?0:1==d&&a.I[b]==c?1:2==d&&a.I[b]==c?-1:3==d&&a.J[b]==c?1:4==d&&a.J[b]==c?-1:0} -function HD(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=uG(c,d);if(-1==e)c.y[d]=0;else{switch(c.c[d]){case 1:2==e?c.B[d]=1:c.B[d]=0;c.y[d]=0;break;case 2:3==e||5==e?(c.y[d]=0,c.B[d]=0):3>e?c.y[d]=3-e-c.B[d]:4==e?(c.B[d]=-1,c.y[d]=0):5<e&&(c.B[d]=e-5,c.y[d]=0);break;case 3:case 6:4>e?0<c.B[d]?c.y[d]=2-e+c.B[d]:0>c.B[d]?c.y[d]=2-e-c.B[d]:c.y[d]=4-e:(c.B[d]=e-4,c.y[d]=4-e+c.B[d]);break;case 4:case 7:3>e?c.y[d]=3-e+c.B[d]:3==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:(c.B[d]= -4==e?1:6==e?-1:e-5,c.y[d]=0);break;case 5:2==e&&(0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0);2<e&&(c.B[d]=e-2);c.y[d]=2-e+c.B[d];break;case 8:case 13:2>e?c.y[d]=2-e+c.B[d]:2==e?0>c.B[d]?(c.B[d]=0,c.y[d]=0):0<c.B[d]?c.y[d]=c.B[d]:c.y[d]=0:3==e?2==c.A[d]?(c.B[d]=0,c.y[d]=1):(c.B[d]=1,c.y[d]=0):4==e?(c.B[d]=0,c.y[d]=0):5==e?(c.B[d]=0,c.y[d]=1):(c.B[d]=e-6,c.y[d]=0);break;case 9:case 10:case 11:case 12:1<=e&&(c.B[d]=e-1);c.y[d]=1-e+c.B[d];2<e&&(c.B[d]=0,c.y[d]=0);break;case 19:case 18:c.y[d]= -0}0>c.y[d]&&(c.y[d]=0)}}}function JC(a){mG(this);this.o=a;this.z=this.v=this.u=0} -function pD(a,b){var c,d,e,f,g,j,h;JC.call(this,a);f=l;j=mD(b);if(null!=j){h=new XB(b,j,!0);for(e=1;4>=e;++e)f=nD(h,j);g=oD(CB(Qn(f.substr(0,3)),10)).b;c=oD(CB(Qn(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)VD(this),f=nD(h,j),this.K[e]=(new xF(uF(Qn(f.substr(0,10))))).b,this.N[e]=-(new xF(uF(Qn(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=Qn(f.substr(31,d-31)),JD(this,e,d),62<=f.length&&(f=Qn(f.substr(60,3)),0<f.length&&(f=oD(CB(f,10)).b,0<f&&(this.E=e,a.z=f,TD(this),this.E=0)));for(e=1;e<=c;++e)bE(this), -f=nD(h,j),this.I[e]=oD(CB(Qn(f.substr(0,3)),10)).b,this.J[e]=oD(CB(Qn(f.substr(3,3)),10)).b,g=oD(CB(Qn(f.substr(6,3)),10)).b,1==g?this.t[e]=1:2==g?this.t[e]=2:3==g?this.t[e]=3:this.t[e]=9,d=0,11<f.length&&(d=oD(CB(Qn(f.substr(9,3)),10)).b),1==g&&1==d&&(this.t[e]=1,this.C[e]=1),1==g&&6==d&&(this.t[e]=1,this.C[e]=2);vG(this);fE(this);GC(this);for(ED(this);(h.k=RB(h,h.b),h.k<h.j)&&!(null==(f=UB(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new WB(f);UB(g);UB(g);j=oD(CB(UB(g),10)).b; -for(e=1;e<=j;++e)c=oD(CB(UB(g),10)).b,this.B[c]=oD(CB(UB(g),10)).b}if(0==f.indexOf("M APO")){g=new WB(f);UB(g);UB(g);j=oD(CB(UB(g),10)).b;for(e=1;e<=j;++e)c=oD(CB(UB(g),10)).b,f=oD(CB(UB(g),10)).b,this.E=c,Z(this,0),JD(this,this.u,pc+f),this.E=0}}yG(this);ED(this)}} -function mE(a,b){var c,d,e,f,g;JC.call(this,a);0==b.indexOf(ea)&&(b=b.substr(1,b.length-1));BF(b,ea)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new WB(b);d=oD(CB(UB(f),10)).b;e=oD(CB(UB(f),10)).b;for(c=1;c<=d;++c)g=UB(f),VD(this),JD(this,this.u,g),this.K[c]=(new xF(uF(UB(f)))).b,this.N[c]=-(new xF(uF(UB(f)))).b;for(c=1;c<=e;++c)if(bE(this),this.I[c]=oD(CB(UB(f),10)).b,this.J[c]=oD(CB(UB(f),10)).b,this.t[c]=oD(CB(UB(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= -1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;vG(this);fE(this);GC(this)}catch(j){j=Ei(j);if(A(j,78)){j.Ec();this.u=0;return}throw j;}yG(this);ED(this)}} -function sD(a,b,c){var d,e,f;JC.call(this,a);f=y(I,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(VD(this),this.c[this.u]=b.c[a],this.K[this.u]=b.K[a],this.N[this.u]=b.N[a],this.B[this.u]=b.B[a],this.y[this.u]=b.y[a],this.e[this.u]=b.e[a],this.d[this.u]=b.d[a],this.p[this.u]=b.p[a],f[a]=this.u);for(a=1;a<=b.v;++a)if(d=b.I[a],e=b.J[a],!(b.b[d]!=c&&b.b[e]!=c)&&!(b.b[d]!=c||b.b[e]!=c))bE(this),this.t[this.v]=b.t[a],this.C[this.v]=b.C[a],this.I[this.v]=f[d],this.J[this.v]=f[e],this.f[this.v]=b.f[a];for(a= -1;a<=b.z;++a)d=b.r[a][0],d==c&&(++this.z,this.r[this.z][0]=f[d],this.r[this.z][1]=b.r[a][1]);this.k=b.k;ED(this);GC(this)} -function MD(a,b,c){var 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