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a>=3&&a<=4||a>=11&&a<=13||a>=19&&a<=31||a>=37&&a<=51||a>=55&&a<=84||a>=87&&a<=103};WUb.an=function an(a){return a==1||a>=5&&a<=9||a>=14&&a<=17||a>=32&&a<=35||a>=52&&a<=53};$ub(107,1,{107:1,4:1});_.Kb=function Pm(a){WUb.dk(this,a)};_.q=0;_.r=0;_.I=0;_.K=false;_.L=false;_.M=0;_.N=0;_.O=0;_.S=false;_.T=0;_.U=0;_.V=0;WUb.Hj=24;QUb.Djb=xDb(107);WUb.bn=function bn(a,b,c,d){var e,f,g,h,i,j,k,l,m;WUb.Yt(b,1);d==null&&(d=Fhb(QUb.$ib,tWb,6,b.q,15,1));h=WUb.Nl(a,1);i=WUb.Nl(a,2);m=Fhb(QUb.cub,FWb,6,b.q,16,1);j=Fhb(QUb.$ib,tWb,6,b.q,15,1);j[0]=c;m[c]=true;d[c]=WUb._j(b,a,c,h,i);g=0;k=0;while(g<=k){for(l=0;l1?(a.o[c]+=m-1):a.H[h]==64&&(a.o[c]=1))}}for(i=a.g;i0&&a.s[a.D[1][i]]<0){f=a.D[0][i];g=a.D[1][i]}else if(a.s[a.D[0][i]]<0&&a.s[a.D[1][i]]>0){f=a.D[1][i];g=a.D[0][i]}else 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false;i=Fhb(QUb.cub,FWb,6,4,16,1);for(h=0;h0.0872664675116539)return false;e[h]=3&Vib(f/LWb);if(i[e[h]])return false;i[e[h]]=true;if((e[h]&1)==0){if(a.H[a.k[b][c[h]]]!=1)return false}else{if(!WUb.Cl(a,a.k[b][c[h]],b))return false}}return i[0]&&i[2]};WUb.Kn=function Kn(a,b,c,d,e){var f,g,h,i,j,k,l,m;if((!!a.p&&b24)return 3;f=a.e[b];e==null&&(e=Fhb(QUb.$ib,tWb,6,f,15,1));if(!WUb.Jn(a,b,c,d,e))return 3;i=-1;for(j=0;j=0&&b[e]);for(c=0;c=e)return f[d];return e};WUb.Sn=function Sn(a,b){var c,d,e,f,g,h;if(a.K&&uub(jub(a.B[b],sXb),0))return 0;if(!WUb.Wo(a,b))return 0;WUb.Yt(a,1);g=0;for(e=0;e>1}g-=WUb.$k(a,b,g);f=((a.u[b]&XXb)>>>28)-1;if(f==-1){h=WUb.Vm(a.C[b]);f=h[0];for(d=1;f>>28)-1;if(f==-1){g=WUb.Vm(a.C[b]);d=0;while(e>g[d]+c&&d=171&&a.C[b]<=190){c=a.e[b];c>2&&(e-=(c-2)*WUb.Gj[1])}}return e};WUb.Wn=function Wn(a,b){var c,d;c=a.j[b];for(d=0;d1&&(g=true);c=a.k[b][e];a.H[c]==64&&(d=true)}}d&&!g&&++h;return h};WUb.Yn=function Yn(a,b,c){var d,e,f;e=0;for(f=0;f2&&++e}return e};WUb.Zn=function Zn(a,b,c,d,e,f){var g,h,i,j,k,l,m,n,o;if(c==d){b[0]=c;return 0}WUb.Yt(a,1);j=Fhb(QUb.$ib,tWb,6,a.q,15,1);i=Fhb(QUb.$ib,tWb,6,a.q,15,1);o=Fhb(QUb.$ib,tWb,6,a.q,15,1);i[0]=c;j[c]=1;h=0;k=0;while(h<=k&&j[i[h]]<=e){n=i[h];for(l=0;l0){b[m-1]=o[b[m]];--m}return j[n]}if(j[g]==0){i[++k]=g;j[g]=j[n]+1;o[g]=n}}}++h}return -1};WUb.$n=function $n(a,b,c,d){var e,f;WUb.Yt(a,1);for(e=0;e1&&(a.u[e]&NWb)==0&&WUb.sl(a,e)){h=false;break}}}}h&&!WUb.Co(a,d)&&++j}}return j};WUb.fo=function fo(a,b,c){var d,e,f,g,h,i;e=0;for(f=0;f2&&++g}g==2&&++e}}return e};WUb.go=function go(a,b){var c,d,e,f;c=a.e[b];f=Fhb(QUb.$ib,tWb,6,c,15,1);for(e=0;el)h=f;else{h=l;l=f}}}if(a.j[d]==2){if(a.j[e]==2)return n==2?l:-1;return n==2?l:h}else{if(a.j[e]==2)return n==2^b=0&&g[i]);for(b=0;b=0&&h[j]);for(e=0;e0)return true;return false};WUb.po=function po(a,b){var c;c=a.C[b];return c==3||c==11||c==19||c==37||c==55};WUb.qo=function qo(a,b){return (a.u[b]&rXb)!=0};WUb.ro=function ro(a,b){var c,d,e,f,g,h;WUb.Yt(a,1);for(g=0;g<2;g++){c=a.D[g][b];if(a.C[c]==7){d=a.D[1-g][b];for(h=0;h=2)return true}}}return false};WUb.so=function so(a,b){return (a.u[b]&NWb)!=0};WUb.to=function to(a,b){return (a.F[b]&256)!=0};WUb.uo=function uo(a,b){var c,d,e,f,g,h;if(a.H[b]!=1||(a.F[b]&256)!=0||(a.F[b]&64)!=0&&(!!a.p&&b5&&(!!a.p&&d5)return e+f>2;g=WUb.fo(a,c,d);h=WUb.fo(a,d,c);if(e==2&&h>=1)return true;if(f==2&&g>=1)return true;if(g==2&&(f>=1||h>=1))return true;if(h==2&&(e>=1||g>=1))return true;return false};WUb.vo=function vo(a,b){return a.o[b]==2&&a.j[b]==2&&a.n[b][0]==2&&a.n[b][1]==2&&a.C[b]<=7};WUb.wo=function wo(a,b){var c;c=a.C[b];return c==8||c==16||c==34||c==52};WUb.xo=function xo(a,b){return (a.F[b]&512)!=0||a.K&&(a.G[b]&31)==8};WUb.yo=function yo(a,b){var c;c=a.C[b];return c==12||c==20||c==38||c==56};WUb.zo=function zo(a,b){var c,d,e,f,g,h,i,j,k,l,m,n;if(a.C[b]!=7)return false;if((a.u[b]&NWb)!=0||a.o[b]!=0||Fub(jub(a.B[b],qXb),0))return true;if(a.s[b]==1)return false;f=0;for(h=0;h=5){n=0;for(k=0;k=3&&++n}l=WUb.Wn(a,b);if(n==2&&l>=2||n==1&&l==3)continue}return true}for(j=0;jjYb){f=0;g=0;for(p=0;p>>28)-1;(e==-1||eg&&(i=g)}r=Fhb(QUb.$ib,tWb,6,2,15,1);s=0;for(k=0;kr[1]){A=r[0];r[0]=r[1];r[1]=A}j=WUb.Xm(c,WUb.Kk(a,q,r[0]));p=WUb.Xm(c,WUb.Kk(a,q,r[1]));e=j-p}else{e=WUb.Xm(c,WUb.Kk(a,q,r[0]))}e<0^(a.u[b]&3)==1^i==u?(a.H[v]=17):(a.H[v]=9)};WUb.Qo=function Qo(a,b,c,d){var e,f,g,h,i,j;e=a.e[b];h=Fhb(QUb.$ib,tWb,6,e,15,1);j=WUb.Kn(a,b,c,d,h);if(j==3)return false;g=(a.u[b]&3)==j?17:9;for(i=0;i4){WUb.cm(a,b,0,false);return}c=a.e[b];q=false;for(h=0;hd[2]&&d[1]-d[2]>KWb;break;case 1:m=d[2]-d[0]>KWb;break;case 2:m=d[1]-d[0]g&&(i=g)}q=Fhb(QUb.$ib,tWb,6,2,15,1);r=0;for(k=0;kq[1]){A=q[0];q[0]=q[1];q[1]=A}j=WUb.Xm(f,WUb.Kk(a,s,q[0]));p=WUb.Xm(f,WUb.Kk(a,s,q[1]));c=j-p}else{c=WUb.Xm(f,WUb.Kk(a,s,q[0]))}c<0^(a.F[b]&3)==2^i==t?(a.H[v]=17):(a.H[v]=9)};WUb.Uo=function Uo(a){var b,c,d;WUb.Yt(a,7);for(b=0;b=171};WUb.Xo=function Xo(a){var b,c,d,e,f,g,h,i,j,k;f=WUb.Ik(a,a.q,a.r,WUb.Hj);g=f*f/16;for(d=1;d(h=WUb.al(a,c),h+WUb.$k(a,c,h)))throw hub(new RUb.Hz('atom valence exceeded'));b+=a.s[c]}if(b!=0)throw hub(new RUb.Hz('unbalanced atom charge'))};WUb.Yo=function Yo(a,b,c){var d;d=WUb.Km(a,b,c);if(d&&c==26){WUb.Yt(a,7);d=d&(a.F[b]&128)==0}return d};WUb.Zo=function Zo(a){var b,c,d,e,f,g,h,i,j,k,l,m,n;if(!a.K)return false;for(c=0;c0){if(uub(jub(a.B[b],sXb),0)){k=uub(jub(a.B[b],QWb),896)?3:uub(jub(a.B[b],QWb),384)?2:uub(jub(a.B[b],128),128)?1:0;i=(n=WUb.al(a,b),n+WUb.$k(a,b,n)-WUb.Xn(a,b));a.s[b]==0&&uub(jub(a.B[b],TWb),0)&&a.C[b]!=6&&++i;l=h;l>3-k&&(l=3-k);l>i+h-k&&(l=i+h-k);if(l>0){m=k==0?0:Iub(jub(a.B[b],QWb),l);m=Hub(m,QUb.rub((l==3?7:h==2?3:1)<<7));a.B[b]=jub(a.B[b],-1921);a.B[b]=Hub(a.B[b],jub(QWb,m))}}for(j=a.j[b];j>16-c+b;a.e<<=1;--b;--a.c}return d};WUb.ep=function ep(a,b,c){a.c=6;a.d=c;a.b=b;a.e=(b[a.d]&63)<<11};WUb.fp=function fp(a,b){var c,d,e,f;d=b/2|0;e=a>=d;e&&(a-=d);f=b/32|0;c=f*a/(d-a);return 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d,e,f,g;for(e=b,f=0,g=e.length;f')}}}if(i==UUb.lRb(d.a).length&&(!WUb.to(a.k,b)||(a.j&4)!=0)){e=WUb.Wk(a.k,b)&103;e==1?WUb.so(a.k,WUb.Lk(a.k,0,b))&&WUb.so(a.k,WUb.Lk(a.k,1,b))&&(a.j&4)==0&&a.f[b]==0&&(d.a+='-',d):e==2?(d.a+='=',d):e==4?(d.a+='#',d):e==64?(d.a+=':',d):e==32&&RUb.KFb(d,WUb.vl(a.k,c)?'<-':'->')}if(a.j==1){g=i==UUb.lRb(d.a).length?'':';';h=WUb.Vk(a.k,b)&96;h==64?(d.a+=g+'@',d):h==32&&(d.a+=g+'!@',d)}};WUb.Ap=function Ap(a,b,c){var d,e,f;if(b.c!=null){for(e=0;e9&&(c.a+='%',c);RUb.HFb(c,a.e[d])}}}}};
WUb.Bp=function Bp(a){var b,c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I,J,K,L,M,N,O;M=new XUb.aj;for(r=new XUb.VLb(a.g);r.a=0;C--){c=(UUb._Qb(C,M.a.length),M.a[C]);J=0;F=false;k=false;for(f=c,g=0,h=f.length;gk&&(d.a+=RUb.yFb(Fhb(QUb.Xib,IXb,6,-k,15,1)));i=WUb.so(a.k,b)&&(a.j&4)==0;for(f=c,g=0,h=f.length;gc){e=c;d=b}}}return d};WUb.Gp=function Gp(a){var b,c,d,e,f;a.a=a.d.d;a.b=Fhb(QUb.cub,FWb,6,a.k.f,16,1);a.c=Fhb(QUb.cub,FWb,6,a.k.g,16,1);a.g=new XUb.aj;b=WUb.Fp(a);while(b!=-1){c=a.g.a.length;WUb.yp(a,new WUb.ot(b,-1,-1,false,false),c);if(WUb.En(a.k,b)!=0){WUb.wp(a,c,false);while(ch&&(c.a+=RUb.yFb(Fhb(QUb.Xib,IXb,6,-h,15,1)));i=WUb.Bk(a.k,b);e=Oub(Jub(jub(i,TWb),3));switch(e){case 20971520:c.a+='+0';break;case 25165824:WUb.pk(a.k,b)==0&&(c.a+='-',c);break;case 12582912:WUb.pk(a.k,b)==0&&(c.a+='+',c);}d=jub(i,6);oub(d,2)==0?(c.a+=';a',c):oub(d,4)==0&&(c.a+=';A',c);f=jub(i,QWb);oub(f,0)!=0&&(oub(f,RWb)==0?(c.a+=';H0',c):oub(f,1664)==0?(c.a+=';H1',c):oub(f,1408)==0?(c.a+=';H2',c):oub(f,896)==0?(c.a+=';H3',c):oub(f,128)==0?(c.a+=';!H0',c):oub(f,384)==0?(c.a+=';!H0;!H1',c):oub(f,1536)==0?(c.a+=';!H2;!H3',c):oub(f,SWb)==0&&(c.a+=';!H3',c));k=jub(i,120);oub(k,8)==0?(c.a+=';!R0',c):oub(k,16)==0?(c.a+=';!R1',c):oub(k,32)==0?(c.a+=';!R2',c):oub(k,64)==0?(c.a+=';!R3',c):oub(k,112)==0?(c.a+=';R0',c):oub(k,104)==0?(c.a+=';R1',c):oub(k,88)==0?(c.a+=';R2',c):oub(k,56)==0&&(c.a+=';R3',c);j=jub(i,xWb);if(oub(j,yWb)==0)c.a+=';!r'+Pub(j);else if(oub(j,lYb)==0)c.a+=';r'+Pub(j);else if(oub(j,0)!=0){if(Fub(jub(j,EWb),0)){uub(jub(j,yWb),0)&&(c.a+=';!r0'+Pub(j),c);uub(jub(j,zWb),0)&&(c.a+=';!r3'+Pub(j),c);uub(jub(j,AWb),0)&&(c.a+=';!r4'+Pub(j),c);uub(jub(j,BWb),0)&&(c.a+=';!r5'+Pub(j),c);uub(jub(j,CWb),0)&&(c.a+=';!r6'+Pub(j),c);uub(jub(j,DWb),0)&&(c.a+=';!r7'+Pub(j),c)}else{c.a+=';';Fub(jub(j,yWb),0)&&(c.a+='r0,'+Pub(j),c);Fub(jub(j,zWb),0)&&(c.a+='r3,'+Pub(j),c);Fub(jub(j,AWb),0)&&(c.a+='r4,'+Pub(j),c);Fub(jub(j,BWb),0)&&(c.a+='r5,'+Pub(j),c);Fub(jub(j,CWb),0)&&(c.a+='r6,'+Pub(j),c);Fub(jub(j,DWb),0)&&(c.a+='r7,'+Pub(j),c);RUb.CCb(c,UUb.lRb(c.a).length-1)}}if(oub(j,0)==0){j=Jub(jub(i,pXb),22);oub(j,0)!=0&&(c.a+=';r'+Pub(j),c)}g=jub(i,YWb);oub(g,ZWb)==0&&(c.a+=';D1',c);oub(g,$Wb)==0&&(c.a+=';D2',c);oub(g,_Wb)==0&&(c.a+=';D3',c);oub(g,aXb)==0&&(c.a+=';!D3;!D4',c);oub(g,bXb)==0&&(c.a+=';!D4',c);oub(g,cXb)==0&&(c.a+=';!D0;!D1',c);oub(g,dXb)==0&&(c.a+=';!D0;!D1;!D2',c);oub(g,eXb)==0&&(c.a+=';!D0;!D1;!D2;!D3',c);Fub(jub(i,sXb),0)&&RUb.KFb(c,';D'+WUb.En(a.k,b));Fub(jub(i,NWb),0)&&RUb.KFb(c,';!D'+WUb.En(a.k,b));return UUb.lRb(c.a).length==0?null:c.a};WUb.Jp=function Jp(a){a.p==null&&(a.p=WUb.Dp(a));return a.p};WUb.Kp=function Kp(a,b,c){var d,e,f,g,h;d=WUb.Fn(a.k,b,c);g=WUb.Dn(a.k,b,c);if(a.e[d]!=0){h=8*a.q[b]+1;e=XUb.Ni(a.g,a.q[b]).c;for(f=0;fa[c]&&(d=!d);b[e]>b[c]&&(d=!d)}}return d};WUb.Pp=function Pp(a){return a>=5&&a<=9||a>=15&&a<=17||a==35||a==53};WUb.Qp=function Qp(a){WUb.Sp.call(this,a,false)};WUb.Rp=function Rp(a,b){this.k=a;this.j=b};WUb.Sp=function Sp(a,b){WUb.Rp.call(this,a,b?2:0)};WUb.Tp=function Tp(a){var b,c,d,e;e=new RUb.NFb;for(c=0;c';for(d=0;d';for(b=0;b1&&RUb.BFb(b,a.b[c])}return b.a};WUb.hq=function hq(a){var b,c;c=a.d;for(b=0;b=171&&a.C[d]<=190?(e[1]+=2-WUb.Xn(a,d)):(e[1]+=WUb.Sn(a,d));h=0;for(j=1;j<=190;j++)e[j]!=0&&++h;this.b=Fhb(QUb.$ib,tWb,6,h,15,1);this.c=Fhb(QUb.$ib,tWb,6,h,15,1);h=0;for(i=0;i0&&RUb.aFb(l,(WUb.Ij(),WUb.Cj)[g])>0){l=(WUb.Ij(),WUb.Cj)[g];k=g}if(k==-1)break;this.b[h]=e[k];this.c[h]=k;++h;e[k]=0}this.a=0;this.d=0;for(b=0;bWUb.kq(WUb.Gk(a,v[o]))){u=WUb.kq(WUb.Gk(a,v[o]));t=v[o]}}}if(t!=-1){B-=a.s[t];a.s[t]=0;a.T=0}}}else{B-=a.s[i];a.s[i]=0;a.T=0}}}}B>0&&(B=WUb.mq(a,B));return B};WUb.mq=function mq(a,b){var c,d,e,f;b>0&&(b=WUb.pq(a,b,9));b>0&&(b=WUb.pq(a,b,17));b>0&&(b=WUb.pq(a,b,35));b>0&&(b=WUb.pq(a,b,53));if(b>0){for(c=0;c0){e=false;for(f=0;f0){a.s[d]=-1;a.T=0;--b;if(b==0)return 0;e=true;break}}if(e)continue}}}b>0&&(b=WUb.nq(a,b,8,16));b>0&&(b=WUb.nq(a,b,8,15));b>0&&(b=WUb.nq(a,b,8,6));b>0&&(b=WUb.nq(a,b,7,16));return b};WUb.nq=function nq(a,b,c,d){var e,f,g,h,i,j,k,l;for(e=0;e0){h=false;for(j=0;j999){RUb.KFb(a.a,' 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1:WUb.dm(a.j,c,8,true);break;case 2:WUb.dm(a.j,c,104,true);break;case 4:WUb.dm(a.j,c,56,true);}}}};WUb.Iq=function Iq(a){var b,c,d,e,f,g,h,i;h=null;c=UUb.lRb(a).indexOf('[');d=UUb.lRb(a).indexOf(']',c);if(c>=0&&d>0){b=Fhb(QUb.$ib,tWb,6,16,15,1);i=(UUb.fRb(c+1,d,UUb.lRb(a).length),UUb.lRb(a).substr(c+1,d-(c+1)));e=0;g=true;while(g&&e<16){c=UUb.lRb(i).indexOf(',');f=null;if(c==-1){f=i;g=false}else{f=(UUb.fRb(0,c,UUb.lRb(i).length),UUb.lRb(i).substr(0,c));i=(UUb.gRb(c+1,UUb.lRb(i).length+1),UUb.lRb(i).substr(c+1))}b[e++]=WUb.Ym(f)}h=Fhb(QUb.$ib,tWb,6,e,15,1);RUb.TFb(b,0,h,0,e)}return h};WUb.Jq=function Jq(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t;o=0;p=(i=WUb.Fq(b,o+1),i==-1?UUb.lRb(b).length:i);f=RUb.RDb((UUb.fRb(o,p,UUb.lRb(b).length),UUb.lRb(b).substr(o,p-o)),tYb,cWb);o=WUb.Eq(b,p);p=(j=WUb.Fq(b,o+1),j==-1?UUb.lRb(b).length:j);g=RUb.RDb((UUb.fRb(o,p,UUb.lRb(b).length),UUb.lRb(b).substr(o,p-o)),tYb,cWb);o=WUb.Eq(b,p);p=(k=WUb.Fq(b,o+1),k==-1?UUb.lRb(b).length:k);c=WUb.Bq(a,RUb.RDb((UUb.fRb(o,p,UUb.lRb(b).length),UUb.lRb(b).substr(o,p-o)),tYb,cWb));o=WUb.Eq(b,p);p=(l=WUb.Fq(b,o+1),l==-1?UUb.lRb(b).length:l);d=WUb.Bq(a,RUb.RDb((UUb.fRb(o,p,UUb.lRb(b).length),UUb.lRb(b).substr(o,p-o)),tYb,cWb));r=0;s=0;while((o=WUb.Eq(b,p))!=-1){p=(h=WUb.Fq(b,o+1),h==-1?UUb.lRb(b).length:h);q=(UUb.fRb(o,p,UUb.lRb(b).length),UUb.lRb(b).substr(o,p-o));n=RUb.iFb(q,wFb(61));m=(UUb.fRb(0,n,UUb.lRb(q).length),UUb.lRb(q).substr(0,n));t=RUb.RDb((UUb.gRb(n+1,UUb.lRb(q).length+1),UUb.lRb(q).substr(n+1)),tYb,cWb);if(RUb.eFb(m,'CFG')){switch(t){case 1:r=1;break;case 2:r=g==2?3:4;break;case 3:r=6;}}else RUb.eFb(m,'TOPO')?(s=t):undefined}e=WUb.xq(a,c,d,g,r,s);e+1!=f&&(!a.c&&(a.c=new XUb.QOb),XUb.IOb(a.c,new RUb.kEb(f),new RUb.kEb(e)))};WUb.Kq=function Kq(a,b){var c,d,e,f,g,h;h=WUb.Gq(b);if(h!=null){g=WUb.Mq(b,h);if(RUb.eFb(UUb.lRb(b).substr(0,13),'MDLV30/STEABS')){if(RUb.eFb(h,sYb))for(f=0;fg)&&(e=g);h[d]=RUb.RDb((UUb.fRb(f,e,UUb.lRb(a).length),UUb.lRb(a).substr(f,e-f)),tYb,cWb)}return h};WUb.Nq=function Nq(a){var b,c,d,e,f,g,h,i,j;i=Fhb(QUb.$ib,tWb,6,a.j.q,15,1);for(d=0;dWUb._k(a.j,b)){WUb.um(a.j,c,32);continue}}}}}};WUb.Oq=function Oq(a){var b,c;if(UUb.lRb(a).indexOf('[')>=0){b=UUb.lRb(a).indexOf(' NOT[');c=UUb.lRb(a).indexOf(']',b);if(b>=0&&c>0){return -(c+1)}else{b=UUb.lRb(a).indexOf(' [');c=UUb.lRb(a).indexOf(']',b);if(b>=0&&c>0){return c+1}}b=UUb.lRb(a).indexOf(" 'NOT[");c=UUb.lRb(a).indexOf("]'",b);if(b>=0&&c>0){return -(c+2)}else{b=UUb.lRb(a).indexOf(" '[");c=UUb.lRb(a).indexOf("]'",b);if(b>=0&&c>0){return c+2}}RUb.SFb();String.fromCharCode(10)}return 0};WUb.Pq=function Pq(a,b,c){a.j=b;return WUb.Rq(a,c)};WUb.Qq=function Qq(a){return UUb.lRb(a).length==0?0:RUb.RDb(a,tYb,cWb)};WUb.Rq=function Rq(b,c){var d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V;R=null;try{b.f=null;if(b.j){WUb.Zj(b.j);WUb.wm(b.j,false)}C=v=NVb.qCb(c);if(null==C){return false}if(null==(v=NVb.qCb(c))){return false}if(null==(v=NVb.qCb(c))){return false}b.k=UUb.lRb(v).indexOf("From CSD data. Using bond type 'Any'")!=-1;b.e=UUb.lRb(v).indexOf('From CSD data.')!=-1;if(null==(v=NVb.qCb(c))){return false}b.g=false;b.d=b.a;try{D=RUb.RDb(RUb.uFb((UUb.fRb(0,3,UUb.lRb(v).length),UUb.lRb(v).substr(0,3))),tYb,cWb);F=RUb.RDb(RUb.uFb((UUb.fRb(3,6,UUb.lRb(v).length),UUb.lRb(v).substr(3,3))),tYb,cWb);G=WUb.Qq(RUb.uFb((UUb.fRb(6,9,UUb.lRb(v).length),UUb.lRb(v).substr(6,3))));b.d=b.d|1==WUb.Qq(RUb.uFb((UUb.fRb(12,15,UUb.lRb(v).length),UUb.lRb(v).substr(12,3))));b.g=UUb.lRb(v).length>=39&&RUb.eFb(UUb.lRb(v).substr(34,UUb.lRb('V3000').length),'V3000')}catch(a){a=gub(a);if(Mib(a,18)){return false}else throw hub(a)}if(b.g){J=WUb.Sq(b,c);WUb.Cm(b.j,C);return J}!b.j&&(b.j=new WUb.ou(D,F));WUb.Cm(b.j,C);b.d||(b.j.L=true);if(0==D){while(v!=null&&!(RUb.eFb(v,uYb)||RUb.eFb(v,vYb)||RUb.eFb((UUb.gRb(1,UUb.lRb(v).length+1),UUb.lRb(v).substr(1)),'$'))){v=NVb.qCb(c)}return true}for(q=0;q=48&&(UUb.gRb(47,UUb.lRb(v).length),UUb.lRb(v).charCodeAt(47)==49)&&WUb.dm(b.j,e,rXb,true);Q=UUb.lRb(v).length<51?0:WUb.Qq(RUb.uFb((UUb.fRb(48,51,UUb.lRb(v).length),UUb.lRb(v).substr(48,3))));if(Q!=0){R==null&&(R=Fhb(QUb.$ib,tWb,6,D,15,1));R[e]=Q}}for(r=0;r0){d=10;S=14;for(t=1;t<=s;++t,d+=8,S+=8){e=RUb.RDb(RUb.uFb((UUb.fRb(d,d+3,UUb.lRb(v).length),UUb.lRb(v).substr(d,d+3-d))),tYb,cWb)-1;l=RUb.RDb(RUb.uFb((UUb.fRb(S,S+3,UUb.lRb(v).length),UUb.lRb(v).substr(S,S+3-S))),tYb,cWb);WUb.Tl(b.j,e,l)}}}if(RUb.eFb(UUb.lRb(v).substr(0,6),'M ISO')){s=RUb.RDb(RUb.uFb((UUb.fRb(6,9,UUb.lRb(v).length),UUb.lRb(v).substr(6,3))),tYb,cWb);if(s>0){d=10;S=14;for(t=1;t<=s;++t,d+=8,S+=8){e=RUb.RDb(RUb.uFb((UUb.fRb(d,d+3,UUb.lRb(v).length),UUb.lRb(v).substr(d,d+3-d))),tYb,cWb)-1;A=RUb.RDb(RUb.uFb((UUb.fRb(S,S+3,UUb.lRb(v).length),UUb.lRb(v).substr(S,S+3-S))),tYb,cWb);WUb.bm(b.j,e,A)}}}if(RUb.eFb(UUb.lRb(v).substr(0,6),'M RAD')){s=RUb.RDb(RUb.uFb((UUb.fRb(6,9,UUb.lRb(v).length),UUb.lRb(v).substr(6,3))),tYb,cWb);if(s>0){d=10;S=14;for(t=1;t<=s;++t,d+=8,S+=8){e=RUb.RDb(RUb.uFb((UUb.fRb(d,d+3,UUb.lRb(v).length),UUb.lRb(v).substr(d,d+3-d))),tYb,cWb)-1;I=RUb.RDb(RUb.uFb((UUb.fRb(S,S+3,UUb.lRb(v).length),UUb.lRb(v).substr(S,S+3-S))),tYb,cWb);switch(I){case 1:WUb.em(b.j,e,16);break;case 2:WUb.em(b.j,e,32);break;case 3:WUb.em(b.j,e,48);}}}}if(RUb.eFb(UUb.lRb(v).substr(0,6),'M RBC')||RUb.eFb(UUb.lRb(v).substr(0,6),'M RBD')){s=RUb.RDb(RUb.uFb((UUb.fRb(6,9,UUb.lRb(v).length),UUb.lRb(v).substr(6,3))),tYb,cWb);if(s>0){d=10;S=14;for(t=1;t<=s;++t,d+=8,S+=8){e=RUb.RDb(RUb.uFb((UUb.fRb(d,d+3,UUb.lRb(v).length),UUb.lRb(v).substr(d,d+3-d))),tYb,cWb)-1;K=RUb.RDb(RUb.uFb((UUb.fRb(S,S+3,UUb.lRb(v).length),UUb.lRb(v).substr(S,S+3-S))),tYb,cWb);switch(K){case 3:case -1:WUb.dm(b.j,e,112,true);break;case 1:WUb.dm(b.j,e,8,true);break;case 2:WUb.dm(b.j,e,104,true);break;case 4:WUb.dm(b.j,e,56,true);}}}}if(RUb.eFb(UUb.lRb(v).substr(0,6),'M ALS')){e=RUb.RDb(RUb.uFb((UUb.fRb(7,10,UUb.lRb(v).length),UUb.lRb(v).substr(7,3))),tYb,cWb)-1;if(e>=0){H=RUb.RDb(RUb.uFb((UUb.fRb(10,13,UUb.lRb(v).length),UUb.lRb(v).substr(10,3))),tYb,cWb);i=(UUb.gRb(14,UUb.lRb(v).length),UUb.lRb(v).charCodeAt(14)==84);Q=Fhb(QUb.$ib,tWb,6,H,15,1);d=16;for(t=0;t0){d=10;S=14;for(t=1;t<=s;++t,d+=8,S+=8){e=RUb.RDb(RUb.uFb((UUb.fRb(d,d+3,UUb.lRb(v).length),UUb.lRb(v).substr(d,d+3-d))),tYb,cWb)-1;M=RUb.RDb(RUb.uFb((UUb.fRb(S,S+3,UUb.lRb(v).length),UUb.lRb(v).substr(S,S+3-S))),tYb,cWb);if(M==-2){WUb.dm(b.j,e,sXb,true)}else if(M>0){N=0;for(j=0;jN&&WUb.dm(b.j,e,NWb,true)}}}}v=NVb.qCb(c)}}catch(a){a=gub(a);if(Mib(a,18)){n=a;RUb.oz(n,(RUb.SFb(),RUb.RFb),'');String.fromCharCode(10);return false}else throw hub(a)}if(b.e){WUb.Nq(b);WUb.yq(b)}(b.i&1)!=0&&(b.f=WUb.Qn(b.j));WUb.Dq(b,R);WUb.Yt(b.j,15);return true};WUb.Sq=function Sq(a,b){var c,d,e,f,g;!!a.b&&XUb.BOb(a.b);!!a.c&&XUb.BOb(a.c);e=0;d=NVb.qCb(b);while(d!=null&&RUb.eFb(UUb.lRb(d).substr(0,7),wYb)){d=RUb.uFb((UUb.gRb(7,UUb.lRb(d).length+1),UUb.lRb(d).substr(7)));while(g=UUb.lRb('-').length,RUb.eFb(UUb.lRb(d).substr(UUb.lRb(d).length-g,g),'-')){c=NVb.qCb(b);if(!RUb.eFb(UUb.lRb(c).substr(0,7),wYb)){return false}d=RUb.uFb(RUb.cFb(RUb.sFb(d,0,UUb.lRb(d).length-1),(UUb.gRb(7,UUb.lRb(c).length+1),UUb.lRb(c).substr(7))))}if(RUb.eFb(UUb.lRb(d).substr(0,5),'BEGIN')){f=RUb.uFb((UUb.gRb(6,UUb.lRb(d).length+1),UUb.lRb(d).substr(6)));if(RUb.eFb(UUb.lRb(f).substr(0,4),'CTAB')){e=1}else if(RUb.eFb(UUb.lRb(f).substr(0,4),'ATOM')){e=2}else if(RUb.eFb(UUb.lRb(f).substr(0,4),'BOND')){e=3}else if(RUb.eFb(UUb.lRb(f).substr(0,10),'COLLECTION')){e=4}else{return false}}else if(RUb.eFb(UUb.lRb(d).substr(0,3),'END')){e=0}else if(e==1){WUb.Lq(a,d)}else if(e==2){WUb.Hq(a,d)}else if(e==3){WUb.Jq(a,d)}else if(e==4){WUb.Kq(a,d)}else{return false}d=NVb.qCb(b)}while(d!=null&&!(RUb.eFb(UUb.lRb(d).substr(0,6),uYb)||RUb.eFb(d,vYb))){d=NVb.qCb(b)}return true};WUb.Tq=function Tq(){this.i=0};WUb.Uq=function Uq(){this.i=1};$ub(104,1,{},WUb.Tq,WUb.Uq);_.a=false;_.d=false;
_.e=false;_.g=false;_.i=0;_.k=false;QUb.Fjb=xDb(104);WUb.Vq=function Vq(a){};WUb.Wq=function Wq(a,b,c){var d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I;RUb.KFb(a.a,'M V30 BEGIN CTAB\n');RUb.KFb(a.a,xYb+b.q+' '+b.r+' 0 0 0'+XVb);RUb.KFb(a.a,'M V30 BEGIN ATOM\n');for(i=0;i0&&RUb.KFb(a.a,',');s=(WUb.Ij(),WUb.Cj)[k[r]];switch(UUb.lRb(s).length){case 2:case 3:case 1:RUb.KFb(a.a,s);break;default:RUb.KFb(a.a,'?');}}RUb.KFb(a.a,']')}else Fub(jub(b.B[i],1),0)?RUb.KFb(a.a,' A'):RUb.KFb(a.a,' '+(WUb.Ij(),WUb.Cj)[b.C[i]]);if(c){RUb.KFb(a.a,' '+Vib(lWb*a.b*b.J[i].a)/lWb);RUb.KFb(a.a,' '+Vib(lWb*a.b*-b.J[i].b)/lWb);RUb.KFb(a.a,' '+Vib(lWb*a.b*-b.J[i].c)/lWb)}else{RUb.KFb(a.a,' 0 0 0')}RUb.KFb(a.a,' '+$wnd.Math.abs(b.w[i]));b.s[i]!=0&&RUb.KFb(a.a,' CHG='+b.s[i]);if((b.u[i]&48)!=0){RUb.KFb(a.a,' RAD=');switch(b.u[i]&48){case 16:RUb.KFb(a.a,'1');break;case 32:RUb.KFb(a.a,'2');break;case 48:RUb.KFb(a.a,'3');}}if((b.u[i]&3)==1||(b.u[i]&3)==2){RUb.KFb(a.a,' CFG=');(b.u[i]&3)==1?RUb.KFb(a.a,'1'):RUb.KFb(a.a,'2')}b.A[i]!=0&&RUb.KFb(a.a,' MASS='+b.A[i]);I=((b.u[i]&XXb)>>>28)-1;I!=-1&&RUb.KFb(a.a,' VAL='+(I==0?'-1':RUb.wEb(I)));q=jub(QWb,b.B[i]);oub(q,384)==0?RUb.KFb(a.a,' HCOUNT=2'):oub(q,128)==0?RUb.KFb(a.a,' HCOUNT=1'):oub(q,RWb)==0?RUb.KFb(a.a,' HCOUNT=-1'):oub(q,1664)==0&&RUb.KFb(a.a,' HCOUNT=1');F=jub(b.B[i],6144);oub(F,0)!=0&&(Fub(jub(F,NWb),0)?RUb.KFb(a.a,' SUBST='+(b.e[i]+1)):RUb.KFb(a.a,' SUBST=-1'));B=jub(b.B[i],120);oub(B,0)!=0&&(oub(B,112)==0?RUb.KFb(a.a,' RBCNT=-1'):oub(B,8)==0?RUb.KFb(a.a,' RBCNT=2'):oub(B,104)==0?RUb.KFb(a.a,' RBCNT=2'):oub(B,88)==0?RUb.KFb(a.a,' RBCNT=3'):oub(B,56)==0&&RUb.KFb(a.a,' RBCNT=4'));RUb.KFb(a.a,XVb)}RUb.KFb(a.a,'M V30 END ATOM\n');RUb.KFb(a.a,'M V30 BEGIN BOND\n');for(m=0;m>19;H==1?++f[(b.u[j]&vXb)>>19!=1&&(b.u[j]&vXb)>>19!=2?-1:(b.u[j]&YXb)>>21]:H==2?++u[(b.u[j]&vXb)>>19!=1&&(b.u[j]&vXb)>>19!=2?-1:(b.u[j]&YXb)>>21]:++d}}e=0;v=Fhb(QUb.$ib,tWb,6,32,15,1);g=Fhb(QUb.$ib,tWb,6,32,15,1);for(n=0;n>10;H==1?++g[(b.F[n]&ZXb)>>10!=1&&(b.F[n]&ZXb)>>10!=2?-1:(b.F[n]&$Xb)>>12]:H==2?++v[(b.F[n]&ZXb)>>10!=1&&(b.F[n]&ZXb)>>10!=2?-1:(b.F[n]&$Xb)>>12]:++e}}if(A){RUb.KFb(a.a,'M V30 BEGIN COLLECTION\n');if(d!=0){RUb.KFb(a.a,'M V30 MDLV30/STEABS ATOMS=('+d);for(h=0;h>19==0&&RUb.KFb(a.a,' '+(h+1))}RUb.KFb(a.a,yYb)}if(e!=0){RUb.KFb(a.a,'M V30 MDLV30/STEABS BONDS=('+e);for(l=0;l>10==0&&RUb.KFb(a.a,' '+(l+1))}RUb.KFb(a.a,yYb)}for(p=0;p<32;p++){if(u[p]!=0){RUb.KFb(a.a,zYb+(p+1)+' ATOMS=('+u[p]);for(h=0;h>19==2&&((b.u[h]&vXb)>>19!=1&&(b.u[h]&vXb)>>19!=2?-1:(b.u[h]&YXb)>>21)==p&&RUb.KFb(a.a,' '+(h+1))}RUb.KFb(a.a,yYb)}if(f[p]!=0){RUb.KFb(a.a,AYb+(p+1)+' ATOMS=('+f[p]);for(h=0;h>19==1&&((b.u[h]&vXb)>>19!=1&&(b.u[h]&vXb)>>19!=2?-1:(b.u[h]&YXb)>>21)==p&&RUb.KFb(a.a,' '+(h+1))}RUb.KFb(a.a,yYb)}if(v[p]!=0){RUb.KFb(a.a,zYb+(p+1)+' BONDS=('+v[p]);for(l=0;l>10==2&&((b.F[l]&ZXb)>>10!=1&&(b.F[l]&ZXb)>>10!=2?-1:(b.F[l]&$Xb)>>12)==p&&RUb.KFb(a.a,' '+(l+1))}RUb.KFb(a.a,yYb)}if(g[p]!=0){RUb.KFb(a.a,AYb+(p+1)+' BONDS=('+g[p]);for(l=0;l>10==1&&((b.F[l]&ZXb)>>10!=1&&(b.F[l]&ZXb)>>10!=2?-1:(b.F[l]&$Xb)>>12)==p&&RUb.KFb(a.a,' '+(l+1))}RUb.KFb(a.a,yYb)}}RUb.KFb(a.a,'M V30 END COLLECTION\n')}RUb.KFb(a.a,'M V30 END CTAB\n')};WUb.Xq=function Xq(){WUb.Vq(this);this.a=new RUb.OFb};WUb.Yq=function Yq(a){WUb.Zq.call(this,a)};WUb.Zq=function Zq(a){WUb.$q.call(this,a,new RUb.OFb)};WUb.$q=function $q(a,b){var c,d;WUb.Vq(this);WUb.Yt(a,15);this.a=b;d=a.P!=null?a.P:'';RUb.KFb(this.a,d+XVb);RUb.KFb(this.a,'Actelion Java MolfileCreator 2.0\n\n');RUb.KFb(this.a,' 0 0 0 0 0 0 0 V3000\n');this.b=1;c=WUb.ar(a);c&&(this.b=WUb._q(a));WUb.Wq(this,a,c);RUb.KFb(this.a,rYb)};WUb._q=function _q(a){var b,c,d,e,f,g,h,i,j;j=1;d=WUb.Ik(a,a.q,a.r,(WUb.Ij(),WUb.Hj));if(d!=0){(d<1||d>3)&&(j=1.5/d)}else{i=BYb;for(b=1;be&&(i=e)}}j=3/$wnd.Math.max(0.75,i)}return j};WUb.ar=function ar(a){var b;if(a.q==1)return true;for(b=1;b0&&++c;return c};WUb.jr=function jr(b){var c;try{return eVb.JD((new eVb.LD,b.a))}catch(a){a=gub(a);if(Mib(a,18)){c=a;RUb.oz(c,(RUb.SFb(),RUb.RFb),'');return -999}else throw hub(a)}};WUb.kr=function kr(a){this.a=a;WUb.Jo(a)};$ub(332,1,{});QUb.Hjb=xDb(332);WUb.lr=function lr(a,b,c){var d,e,f,g,h,i,j,k,l,m,n,o,p;k=a.g.M;l=0;for(f=0;fb[f]){k=b[f];l=f}}p=Fhb(QUb.$ib,tWb,6,c,15,1);j=l>0?l-1:c-1;m=l=1){++g[h];if(g[h]==WUb.En(a.g,i[h])){j[i[h]]=false;--h;continue}f=WUb.Dn(a.g,i[h],g[h]);if(j[f]||c[f])continue;if(f==d&&h>1){WUb.lr(a,i,h+1);if(a.i.a.length>=SWb)return;continue}if(h+1=5&&o.length<=7){for(i=0;i0){f[p[h]>>>16][p[h]&32767]=n;f[n][i]=p[h]>>>16}else{p[h]=(n<<16)+CYb+i}}}}}g=Fhb(QUb.cub,FWb,6,a.i.a.length,16,1);q=0;l=-1;while(q>l){l=q;for(m=0;m1&&g==e){o=Fhb(QUb.$ib,tWb,6,j[i[h]],15,1);d=i[h];for(n=0;n1||WUb.Wk(a.g,b)==64};WUb.Gr=function Gr(a,b,c){var d,e,f;f=b.length;for(e=0;ef)&&(a.a[b[e]]=f);for(d=0;df)&&(a.b[c[d]]=f)};WUb.Hr=function Hr(a,b,c){var d;d=XUb.Ni(a.j,b).length;while(c>=d)c-=d;while(c<0)c+=d;return c};WUb.Ir=function Ir(a,b){WUb.Jr.call(this,a,b)};WUb.Jr=function Jr(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s;this.g=a;this.f=7;this.i=new XUb.aj;this.j=new XUb.aj;this.a=Fhb(QUb.$ib,tWb,6,this.g.f,15,1);this.b=Fhb(QUb.$ib,tWb,6,this.g.g,15,1);this.g.Lb(1);m=Fhb(QUb.cub,FWb,6,this.g.f,16,1);n=Fhb(QUb.cub,FWb,6,this.g.g,16,1);do{g=false;for(c=0;c