openchemlib 8.7.1 → 8.8.0

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Files changed (7) hide show
  1. package/README.md +3 -3
  2. package/dist/openchemlib-core.js +142 -144
  3. package/dist/openchemlib-full.js +155 -157
  4. package/dist/openchemlib-full.pretty.js +4271 -3965
  5. package/dist/openchemlib-minimal.js +108 -110
  6. package/package.json +7 -7
  7. package/types.d.ts +1 -0
package/dist/openchemlib-minimal.js CHANGED
@@ -1,7 +1,7 @@
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  /**
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  * openchemlib - Manipulate molecules
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- * @version v8.7.1
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- * @date 2023-10-16T16:59:46.377Z
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+ * @version v8.8.0
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+ * @date 2024-01-31T14:23:42.348Z
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  * @link https://github.com/cheminfo/openchemlib-js
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  * @license BSD-3-Clause
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  */
@@ -24,120 +24,118 @@
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c,d;for(d=0;d<a.Y.a.length;d++)a.u=Z0.Sw(a.u,T0.Yh(a.Y,d));S0.ad(a,b);c=0.1*b;a.u.c-=c;a.u.d-=c;a.u.b+=2*c;a.u.a+=2*c};S0.ad=function ad(a,b){var c,d,e,f,g,h,i;e=OL(N0.xQ,c2,5,a.J.o,16,1);for(d=0;d<a.J.p;d++){if(S0.vk(a.J,d)){e[S0.Uj(a.J,0,d)]=true;e[S0.Uj(a.J,1,d)]=true}}g=new Z0.Tw;for(c=0;c<a.J.o;c++){f=ZQ(EQ(S0.Kj(a.J,c),d2),0)?b*0.47:e[c]?b*0.38:0;if(f!=0){h=S0.hh(a.P,S0.Mj(a.J,c));i=S0.ih(a.P,S0.Nj(a.J,c));Z0.Rw(g,h-f,i-f,f*2,f*2);a.u=Z0.Sw(a.u,g)}}};S0.bd=function bd(a,b){var c;c=a.K!=0?a.K:a.B!=0?a.B:-1;return _0.YI(b,c)};S0.cd=function cd(a,b){var c,d;if((a.D&4224)!=0)return a.p[b];d=S0.dd(a,b);if(d==-1){c=S0.vm(a.J,b);if(c!=-1){b=c;d=S0.dd(a,b)}}if(d==-1)return a.p[b];switch(d&255){case 1:return 384;case 2:return 64;default:return 448;}};
74
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79
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80
- S0.Zn=function Zn(a,b,c){var d,e,f,g,h,i,j,k;j=-1;e=0;for(h=0;h<2;h++){d=a.f[b][h];for(i=0;i<a.c[d];i++){f=a.f[d][i];if(f!=b){g=a.i[d][i];k=S0.un(a,g,f);if(e<k&&(!c||!(a.F[g]==257||a.F[g]==129))){e=k;j=g}}}}return j};S0.$n=function $n(a,b){var c,d,e,f,g,h,i,j;i=-1;d=0;for(g=0;g<2;g++){c=a.B[g][b];for(h=0;h<a.c[c];h++){e=a.f[c][h];if(e!=a.B[1-g][b]){f=a.i[c][h];j=S0.un(a,f,e);if(d<j){d=j;i=f}}}}return i};S0._n=function _n(a,b,c){var d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A;d=a.c[b];e=OL(N0.fN,O2,5,d,15,1);for(q=0;q<d;q++)e[q]=S0.Tj(a,b,a.f[b][q]);for(r=1;r<d;r++){for(u=0;u<r;u++){f=$wnd.Math.abs(S0.fm(e[r],e[u]));if(f<0.08||f>z3){g=0;h=0;for(v=0;v<d;v++){if(v!=r&&v!=u){g+=$wnd.Math.abs(_0.SI(e[r],e[v]));h+=$wnd.Math.abs(_0.SI(e[u],e[v]))}}j=g<h?a.i[b][r]:a.i[b][u];if(S0.ak(a,j)==1&&(!c||!(a.F[j]==257||a.F[j]==129)))return j}}}t=OL(N0.xQ,c2,5,d,16,1);for(s=0;s<d;s++){k=-10;l=10;for(u=0;u<d;u++){if(u!=s){o=_0.SI(e[s],e[u]);o<0?k<o&&(k=o):l>o&&(l=o)}t[s]=l-k<h2}}w=-1;i=0;for(p=0;p<d;p++){m=a.f[b][p];n=a.i[b][p];A=S0.un(a,n,m);t[p]&&(A+=j2);if(i<A&&(!c||!(a.F[n]==257||a.F[n]==129))){i=A;w=n}}return w};S0.ao=function ao(a,b){var c,d,e,f;S0.Ls(a,b?15:1);a.o=a.d;a.p=a.e;for(d=0;d<a.d;d++){if(a.c[d]!=a.g[d]){c=S0.an(a,d,false);a.c[d]=a.g[d];if(c!=-1){f=S0.an(a,d,true);if(c!=f){e=((a.s[d]&n3)>>>27)-1;(e==-1||e<c)&&S0._k(a,d,c)}}}}b&&S0.ho(a);a.R=0};S0.bo=function bo(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A;if(a.g[b]!=2||a.j[b][0]!=2||a.j[b][1]!=2||a.g[a.f[b][0]]<2||a.g[a.f[b][1]]<2||a.k[a.f[b][0]]!=1||a.k[a.f[b][1]]!=1){S0.ml(a,b,0,false);return}v=-1;u=-1;t=-1;q=-1;f=0;for(l=0;l<2;l++){d=a.f[b][l];for(o=0;o<a.c[d];o++){g=a.f[d][o];if(g!=b){h=a.i[d][o];w=S0.un(a,h,g);if(f<w){f=w;u=g;v=h;t=d;q=a.f[b][1-l]}}}}if(u==-1)return;for(m=0;m<2;m++){d=a.f[b][m];for(o=0;o<a.c[d];o++){g=a.f[d][o];h=a.i[d][o];g!=b&&a.B[0][h]==d&&(a.F[h]=1)}}if(a.B[1][v]!=u){a.B[0][v]=a.B[1][v];a.B[1][v]=u}i=u1;for(n=0;n<a.g[t];n++){g=a.f[t][n];g!=b&&i>g&&(i=g)}r=OL(N0.hN,K1,5,2,15,1);s=0;for(k=0;k<a.g[q];k++){g=a.f[q][k];g!=b&&(r[s++]=g)}c=S0.em(a.H[b].a,a.H[b].b,a.H[q].a,a.H[q].b);e=0;if(s==2){if(r[0]>r[1]){A=r[0];r[0]=r[1];r[1]=A}j=S0.fm(c,S0.Tj(a,q,r[0]));p=S0.fm(c,S0.Tj(a,q,r[1]));e=j-p}else{e=S0.fm(c,S0.Tj(a,q,r[0]))}e<0^(a.s[b]&3)==1^i==u?(a.F[v]=257):(a.F[v]=129)};S0.co=function co(a,b,c,d){var e,f,g,h,i,j;e=a.c[b];h=OL(N0.hN,K1,5,e,15,1);j=S0.Wm(a,b,c,d,h);if(j==3)return false;g=(a.s[b]&3)==j?257:129;for(i=0;i<e;i++){if((h[i]&1)==1){f=a.i[b][c[i]];a.F[f]=g;if(a.B[0][f]!=b){a.B[1][f]=a.B[0][f];a.B[0][f]=b}}}return true};S0.eo=function eo(a,b){a.R|=248&(8|b)};S0.fo=function fo(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q;S0.rm(a,b);if((a.s[b]&3)==0||(a.s[b]&3)==3)return;if(a.k[b]==2&&a.g[b]==2){S0.bo(a,b);return}if(a.g[b]<3||a.g[b]>4){S0.ml(a,b,0,false);return}c=a.c[b];o=false;for(g=0;g<c;g++){if(S0.ak(a,a.i[b][g])==1){o=true;break}}if(!o)return;p=S0.sn(a,b);d=OL(N0.fN,O2,5,c,15,1);for(h=0;h<c;h++)d[h]=S0.Tj(a,a.f[b][p[h]],b);for(i=0;i<c;i++)a.B[0][a.i[b][i]]==b&&S0.ak(a,a.i[b][i])==1&&(a.F[a.i[b][i]]=1);if((!!a.n&&b<a.d?S0.oq(a.n,b):0)<=24&&S0.co(a,b,p,d))return;m=S0._n(a,b,true);if(a.B[0][m]!=b){a.B[1][m]=a.B[0][m];a.B[0][m]=b}n=-1;for(j=0;j<c;j++){if(m==a.i[b][p[j]]){n=j;break}}q=WL(IL(N0.hN,2),a3,6,0,[WL(IL(N0.hN,1),K1,5,15,[2,1,2,1]),WL(IL(N0.hN,1),K1,5,15,[1,2,2,1]),WL(IL(N0.hN,1),K1,5,15,[1,1,2,2]),WL(IL(N0.hN,1),K1,5,15,[2,1,1,2]),WL(IL(N0.hN,1),K1,5,15,[2,2,1,1]),WL(IL(N0.hN,1),K1,5,15,[1,2,1,2])]);for(f=1;f<c;f++)d[f]<d[0]&&(d[f]+=g2);if(c==3){k=false;switch(n){case 0:k=d[1]<d[2]&&d[2]-d[1]<h2||d[1]>d[2]&&d[1]-d[2]>h2;break;case 1:k=d[2]-d[0]>h2;break;case 2:k=d[1]-d[0]<h2;}e=(a.s[b]&3)==1^k?257:129}else{l=0;d[1]<=d[2]&&d[2]<=d[3]?(l=0):d[1]<=d[3]&&d[3]<=d[2]?(l=1):d[2]<=d[1]&&d[1]<=d[3]?(l=2):d[2]<=d[3]&&d[3]<=d[1]?(l=3):d[3]<=d[1]&&d[1]<=d[2]?(l=4):d[3]<=d[2]&&d[2]<=d[1]&&(l=5);e=(a.s[b]&3)==1^q[l][n]==1?129:257}a.F[m]=e};S0.go=function go(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A;if((a.C[b]&3)==0||(a.C[b]&3)==3||!S0.Gn(a,b))return;v=-1;t=-1;u=-1;s=-1;e=0;for(l=0;l<2;l++){d=a.B[l][b];for(o=0;o<a.c[d];o++){h=a.i[d][o];if(h!=b&&S0.ak(a,h)==1){g=a.f[d][o];w=S0.un(a,h,g);if(e<w){e=w;t=g;v=h;u=d;s=a.B[1-l][b]}}}}if(t==-1)return;for(m=0;m<2;m++){for(o=0;o<a.c[a.B[m][b]];o++){h=a.i[a.B[m][b]][o];h!=b&&S0.ak(a,h)==1&&(a.F[h]=1)}}if(a.B[1][v]!=t){a.B[0][v]=a.B[1][v];a.B[1][v]=t}i=u1;for(n=0;n<a.g[u];n++){g=a.f[u][n];a.i[u][n]!=b&&i>g&&(i=g)}q=OL(N0.hN,K1,5,2,15,1);r=0;for(k=0;k<a.g[s];k++)a.i[s][k]!=b&&(q[r++]=a.f[s][k]);f=S0.em(a.H[u].a,a.H[u].b,a.H[s].a,a.H[s].b);c=0;if(r==2){if(q[0]>q[1]){A=q[0];q[0]=q[1];q[1]=A}j=S0.fm(f,S0.Tj(a,s,q[0]));p=S0.fm(f,S0.Tj(a,s,q[1]));c=j-p}else{c=S0.fm(f,S0.Tj(a,s,q[0]))}c<0^(a.C[b]&3)==2^i==t?(a.F[v]=257):(a.F[v]=129)};S0.ho=function ho(a){var b,c,d,e;S0.Ls(a,7);for(d=0;d<a.e;d++)(a.F[d]==257||a.F[d]==129)&&(a.F[d]=1);for(b=0;b<a.d;b++)S0.fo(a,b);for(e=0;e<a.e;e++)S0.go(a,e);for(c=0;c<a.e;c++)a.F[c]==2&&(a.C[c]&3)==3&&(a.F[c]=386)};S0.io=function io(b,c){var d,e,f,g,h,i,j,k,l,m;i=OL(N0.hN,K1,5,b.o,15,1);h=S0.Ym(b,i,false,c);if(h<=1)return null;j=OL(N0.hN,K1,5,h,15,1);for(e=0;e<b.d;e++)++j[i[e]];l=0;m=j[0];for(k=1;k<h;k++){if(m<j[k]){m=j[k];l=k}}for(d=0;d<b.o;d++)i[d]!=l&&(b.A[d]=-1);for(g=0;g<b.p;g++)(!c&&b.F[g]==32||i[b.B[0][g]]!=l)&&(b.F[g]=512);f=S0.hj(b);b.R=0;try{S0.pm(b,true,true)}catch(a){a=BQ(a);if(!VM(a,13))throw CQ(a)}return f};S0.jo=function jo(a,b){if((a.s[b]&n3)!=0)return true;if(a.A[b]==1)return false;return S0.Gk(a,b)||a.A[b]==13||a.A[b]>=171};S0.ko=function ko(a){var b,c,d,e,f,g,h,i,j,k;f=S0.Rj(a,a.o,a.p,S0.Qi);g=f*f/16;for(d=1;d<a.o;d++){for(e=0;e<d;e++){i=a.H[e].a-a.H[d].a;j=a.H[e].b-a.H[d].b;k=a.H[e].c-a.H[d].c;if(i*i+j*j+k*k<g)throw CQ(new O0.FJ('The distance between two atoms is too close.'))}}S0.Ls(a,1);b=0;for(c=0;c<a.d;c++){if(S0.gn(a,c)>(h=S0.jk(a,c),h+S0.hk(a,c,h)))throw CQ(new O0.FJ('atom valence exceeded'));b+=a.q[c]}if(b!=0)throw CQ(new O0.FJ('unbalanced atom charge'))};S0.lo=function lo(a,b,c){var d;d=S0.Ul(a,b,c);if(d&&c==386){S0.Ls(a,7);d=d&(a.C[b]&128)==0}return d};S0.mo=function mo(){S0.Xl.call(this)};S0.no=function no(a,b){S0.Yl.call(this,a,b)};S0.oo=function oo(a){S0.Yl.call(this,!a?256:a.K,!a?256:a.L);!!a&&S0.lj(a,this)};sR(70,62,{70:1,62:1,4:1});_.wb=function po(a){S0.um(this,a)};_.vb=function qo(a){return S0.Jn(this,a)};_.d=0;_.e=0;N0.EN=LS(70);S0.ro=function ro(a,b){return $wnd.Math.pow(10,$wnd.Math.log(2000)*$wnd.Math.LOG10E*a/(b-1)-1)};S0.so=function so(a,b){var c,d;c=b;d=0;while(b!=0){if(a.d==0){a.f=(a.c[++a.e]&63)<<11;a.d=6}d|=(C1&a.f)>>16-c+b;a.f<<=1;--b;--a.d}return d};S0.to=function to(a,b,c){a.d=6;a.e=c;a.c=b;a.f=(b[a.e]&63)<<11};S0.uo=function uo(a,b){var c,d,e,f;d=b/2|0;e=a>=d;e&&(a-=d);f=b/32|0;c=f*a/(d-a);return e?-c:c};S0.vo=function vo(a,b){var c;return b==null||R0.I0(b).length==0?null:S0.xo(a,R0.n0((c=b,R0.i0(),c)),null)};S0.wo=function wo(a,b,c){var d,e;return b==null?null:S0.xo(a,R0.n0((e=b,R0.i0(),e)),c==null?null:R0.n0((d=c,d)))};S0.xo=function xo(a,b,c){var d,e,f,g,h;S0.to(a,b,0);d=S0.so(a,4);g=S0.so(a,4);d>8&&(d=g);e=S0.so(a,d);f=S0.so(a,g);h=new S0.bt(e,f);S0.yo(a,h,b,c,0);return h};S0.yo=function yo(b,c,d,e,f){var g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y,Z,$,ab,bb,cb,db,eb,fb,gb,hb,ib,jb,kb,lb,mb,nb,ob,pb,qb,rb,sb,tb,ub,vb,wb,xb,yb,zb,Ab,Bb,Cb,Db,Eb,Fb,Gb,Hb,Ib,Jb,Kb,Lb,Mb,Nb,Ob,Pb,Qb,Rb,Sb,Tb,Ub,Vb,Wb,Xb,Yb,Zb,$b,_b,ac,bc,cc,dc,ec,fc,gc,hc,ic,jc,kc,lc,mc,nc,oc,pc,qc,rc,sc,tc,uc,vc,wc,xc,yc,zc,Ac;S0.gj(c);if(0>=d.length)return;b.g=c;uc=8;e!=null&&(f<0||f>=e.length)&&(e=null);S0.to(b,d,0);i=S0.so(b,4);B=S0.so(b,4);if(i>8){uc=i;i=B}if(i==0){S0.Gl(b.g,S0.so(b,1)==1);return}j=S0.so(b,i);k=S0.so(b,B);ic=S0.so(b,i);mc=S0.so(b,i);lc=S0.so(b,i);O=S0.so(b,i);for(o=0;o<j;o++)S0.Ti(b.g,6);for(kb=0;kb<ic;kb++)S0.ul(b.g,S0.so(b,i),7);for(lb=0;lb<mc;lb++)S0.ul(b.g,S0.so(b,i),8);for(wb=0;wb<lc;wb++)S0.ul(b.g,S0.so(b,i),S0.so(b,8));for(Hb=0;Hb<O;Hb++)S0.bl(b.g,S0.so(b,i),S0.so(b,4)-8);P=1+k-j;V=S0.so(b,4);A=0;S0.rl(b.g,0,0);S0.sl(b.g,0,0);S0.tl(b.g,0,0);W=e!=null&&e[f]>=39;tc=0;wc=0;yc=0;Ac=0;R=false;S=false;if(W){if(e.length>2*j-2&&e[2*j-2]==39||e.length>3*j-3&&e[3*j-3]==39){S=true;R=e.length==3*j-3+9;_b=R?3*j-3:2*j-2;w=86*(e[_b+1]-40)+e[_b+2]-40;tc=$wnd.Math.pow(10,w/2000-1);_b+=2;vc=86*(e[_b+1]-40)+e[_b+2]-40;wc=$wnd.Math.pow(10,vc/1500-1);_b+=2;xc=86*(e[_b+1]-40)+e[_b+2]-40;yc=$wnd.Math.pow(10,xc/1500-1);if(R){_b+=2;zc=86*(e[_b+1]-40)+e[_b+2]-40;Ac=$wnd.Math.pow(10,zc/1500-1)}}else{R=e.length==3*j-3}}if(b.xb()&&R){e=null;W=false}for(Sb=1;Sb<j;Sb++){X=S0.so(b,V);if(X==0){if(W){S0.rl(b.g,Sb,S0.Mj(b.g,0)+8*(e[Sb*2-2]-83));S0.sl(b.g,Sb,S0.Nj(b.g,0)+8*(e[Sb*2-1]-83));R&&S0.tl(b.g,Sb,S0.Oj(b.g,0)+8*(e[2*j-3+Sb]-83))}++P;continue}A+=X-1;if(W){S0.rl(b.g,Sb,S0.Mj(b.g,A)+e[Sb*2-2]-83);S0.sl(b.g,Sb,S0.Nj(b.g,A)+e[Sb*2-1]-83);R&&S0.tl(b.g,Sb,S0.Oj(b.g,A)+(e[2*j-3+Sb]-83))}S0.Vi(b.g,A,Sb,1)}for(Wb=0;Wb<P;Wb++)S0.Vi(b.g,S0.so(b,i),S0.so(b,i),1);ac=OL(N0.xQ,c2,5,k,16,1);for(I=0;I<k;I++){J=S0.so(b,2);switch(J){case 0:ac[I]=true;break;case 2:S0.El(b.g,I,2);break;case 3:S0.El(b.g,I,4);}}h=S0.so(b,i);for(Xb=0;Xb<h;Xb++){n=S0.so(b,i);if(uc==8){nc=S0.so(b,2);if(nc==3){S0.gl(b.g,n,1,0);S0.ml(b.g,n,1,false)}else{S0.ml(b.g,n,nc,false)}}else{nc=S0.so(b,3);switch(nc){case 4:S0.ml(b.g,n,1,false);S0.gl(b.g,n,1,S0.so(b,3));break;case 5:S0.ml(b.g,n,2,false);S0.gl(b.g,n,1,S0.so(b,3));break;case 6:S0.ml(b.g,n,1,false);S0.gl(b.g,n,2,S0.so(b,3));break;case 7:S0.ml(b.g,n,2,false);S0.gl(b.g,n,2,S0.so(b,3));break;default:S0.ml(b.g,n,nc,false);}}}uc==8&&S0.so(b,1)==0&&(b.g.J=true);g=S0.so(b,B);for(Yb=0;Yb<g;Yb++){D=S0.so(b,B);if(S0.dk(b.g,D)==1){nc=S0.so(b,3);switch(nc){case 4:S0.Bl(b.g,D,1,false);S0.yl(b.g,D,1,S0.so(b,3));break;case 5:S0.Bl(b.g,D,2,false);S0.yl(b.g,D,1,S0.so(b,3));break;case 6:S0.Bl(b.g,D,1,false);S0.yl(b.g,D,2,S0.so(b,3));break;case 7:S0.Bl(b.g,D,2,false);S0.yl(b.g,D,2,S0.so(b,3));break;default:S0.Bl(b.g,D,nc,false);}}else{S0.Bl(b.g,D,S0.so(b,2),false)}}S0.Gl(b.g,S0.so(b,1)==1);m=null;kc=0;while(S0.so(b,1)==1){U=kc+S0.so(b,4);switch(U){case 0:jc=S0.so(b,i);for(Zb=0;Zb<jc;Zb++){n=S0.so(b,i);S0.nl(b.g,n,N2,true)}break;case 1:jc=S0.so(b,i);for($b=0;$b<jc;$b++){n=S0.so(b,i);gc=S0.so(b,8);S0.ll(b.g,n,gc)}break;case 2:jc=S0.so(b,B);for(mb=0;mb<jc;mb++){S0.so(b,B)}break;case 3:jc=S0.so(b,i);for(nb=0;nb<jc;nb++){n=S0.so(b,i);S0.nl(b.g,n,k2,true)}break;case 4:jc=S0.so(b,i);for(ob=0;ob<jc;ob++){n=S0.so(b,i);rc=aR(QQ(S0.so(b,4)),3);S0.nl(b.g,n,rc,true)}break;case 5:jc=S0.so(b,i);for(pb=0;pb<jc;pb++){n=S0.so(b,i);l=aR(QQ(S0.so(b,2)),1);S0.nl(b.g,n,l,true)}break;case 6:jc=S0.so(b,i);for(qb=0;qb<jc;qb++){n=S0.so(b,i);S0.nl(b.g,n,1,true)}break;case 7:jc=S0.so(b,i);for(rb=0;rb<jc;rb++){n=S0.so(b,i);hb=aR(QQ(S0.so(b,4)),7);S0.nl(b.g,n,hb,true)}break;case 8:jc=S0.so(b,i);for(sb=0;sb<jc;sb++){n=S0.so(b,i);t=S0.so(b,4);r=OL(N0.hN,K1,5,t,15,1);for(bc=0;bc<t;bc++){s=S0.so(b,8);r[bc]=s}S0.hl(b.g,n,r)}break;case 9:jc=S0.so(b,B);for(tb=0;tb<jc;tb++){D=S0.so(b,B);rc=S0.so(b,2)<<7;S0.Dl(b.g,D,rc,true)}break;case 10:jc=S0.so(b,B);for(ub=0;ub<jc;ub++){D=S0.so(b,B);L=S0.so(b,5);S0.Dl(b.g,D,L,true)}break;case 11:jc=S0.so(b,i);for(vb=0;vb<jc;vb++){n=S0.so(b,i);S0.nl(b.g,n,M2,true)}break;case 12:jc=S0.so(b,B);for(xb=0;xb<jc;xb++){D=S0.so(b,B);M=S0.so(b,8)<<9;S0.Dl(b.g,D,M,true)}break;case 13:jc=S0.so(b,i);for(yb=0;yb<jc;yb++){n=S0.so(b,i);oc=aR(QQ(S0.so(b,3)),14);S0.nl(b.g,n,oc,true)}break;case 14:jc=S0.so(b,i);for(zb=0;zb<jc;zb++){n=S0.so(b,i);hc=aR(QQ(S0.so(b,5)),17);S0.nl(b.g,n,hc,true)}break;case 15:case 31:kc+=16;break;case 16:jc=S0.so(b,i);for(Ab=0;Ab<jc;Ab++){n=S0.so(b,i);qc=aR(QQ(S0.so(b,3)),22);S0.nl(b.g,n,qc,true)}break;case 17:jc=S0.so(b,i);for(Bb=0;Bb<jc;Bb++){n=S0.so(b,i);S0._k(b.g,n,S0.so(b,4))}break;case 18:jc=S0.so(b,i);fc=S0.so(b,4);for(Cb=0;Cb<jc;Cb++){n=S0.so(b,i);T=S0.so(b,fc);cc=OL(N0.dN,d3,5,T,15,1);for(bc=0;bc<T;bc++)cc[bc]=S0.so(b,7)<<24>>24;S0.el(b.g,n,O0.vU(R0.l0(cc,0,(dc=cc.length,R0.i0(),dc))))}break;case 19:jc=S0.so(b,i);for(Db=0;Db<jc;Db++){n=S0.so(b,i);N=aR(QQ(S0.so(b,3)),25);S0.nl(b.g,n,N,true)}break;case 20:jc=S0.so(b,B);for(Eb=0;Eb<jc;Eb++){D=S0.so(b,B);qc=S0.so(b,3)<<17;S0.Dl(b.g,D,qc,true)}break;case 21:jc=S0.so(b,i);for(Fb=0;Fb<jc;Fb++){n=S0.so(b,i);S0.ol(b.g,n,S0.so(b,2)<<4)}break;case 22:jc=S0.so(b,i);for(Gb=0;Gb<jc;Gb++){n=S0.so(b,i);S0.nl(b.g,n,L2,true)}break;case 23:jc=S0.so(b,B);for(Ib=0;Ib<jc;Ib++){D=S0.so(b,B);S0.Dl(b.g,D,g3,true)}break;case 24:jc=S0.so(b,B);for(Jb=0;Jb<jc;Jb++){D=S0.so(b,B);l=S0.so(b,2)<<21;S0.Dl(b.g,D,l,true)}break;case 25:for(Kb=0;Kb<j;Kb++)S0.so(b,1)==1&&S0.pl(b.g,Kb,true);break;case 26:jc=S0.so(b,B);m=OL(N0.hN,K1,5,jc,15,1);for(Lb=0;Lb<jc;Lb++)m[Lb]=S0.so(b,B);break;case 27:jc=S0.so(b,i);for(Mb=0;Mb<jc;Mb++){n=S0.so(b,i);S0.nl(b.g,n,d2,true)}break;case 28:jc=S0.so(b,B);for(Nb=0;Nb<jc;Nb++)S0.El(b.g,S0.so(b,B),32);break;case 29:jc=S0.so(b,i);for(Ob=0;Ob<jc;Ob++){n=S0.so(b,i);gb=aR(QQ(S0.so(b,2)),30);S0.nl(b.g,n,gb,true)}break;case 30:jc=S0.so(b,i);for(Pb=0;Pb<jc;Pb++){n=S0.so(b,i);qc=aR(QQ(S0.so(b,7)),32);S0.nl(b.g,n,qc,true)}break;case 32:jc=S0.so(b,i);for(Qb=0;Qb<jc;Qb++){n=S0.so(b,i);sc=aR(QQ(S0.so(b,2)),44);S0.nl(b.g,n,sc,true)}break;case 33:jc=S0.so(b,i);for(Rb=0;Rb<jc;Rb++){n=S0.so(b,i);bb=aR(QQ(S0.so(b,5)),39);S0.nl(b.g,n,bb,true)}break;case 34:jc=S0.so(b,i);for(Tb=0;Tb<jc;Tb++){n=S0.so(b,i);S0.nl(b.g,n,n2,true)}break;case 35:jc=S0.so(b,B);for(Ub=0;Ub<jc;Ub++){D=S0.so(b,B);S0.Dl(b.g,D,j3,true)}break;case 36:jc=S0.so(b,B);for(Vb=0;Vb<jc;Vb++){D=S0.so(b,B);K=S0.so(b,2)<<5;S0.Dl(b.g,D,K,true)}break;case 37:jc=S0.so(b,B);for(jb=0;jb<jc;jb++){D=S0.so(b,B);K=S0.so(b,1)==0?8:16;S0.El(b.g,D,K)}}}S0.ae(new S0.ke(b.g),ac,false);if(m!=null)for(F=m,G=0,H=F.length;G<H;++G){D=F[G];S0.El(b.g,D,S0.dk(b.g,D)==2?4:2)}if(e==null&&!b.i&&d.length>b.e+1&&(d[b.e+1]==32||d[b.e+1]==9)){e=d;f=b.e+2}if(e!=null){try{if(e[f]==33||e[f]==35){S0.to(b,e,f+1);R=S0.so(b,1)==1;S=S0.so(b,1)==1;pc=2*S0.so(b,4);C=1<<pc;eb=0;D=0;for(p=1;p<j;p++){if(D<k&&S0.Uj(b.g,1,D)==p){eb=S0.Uj(b.g,0,D++);db=1}else{eb=0;db=8}S0.rl(b.g,p,S0.Mj(b.g,eb)+db*(S0.so(b,pc)-(C/2|0)));S0.sl(b.g,p,S0.Nj(b.g,eb)+db*(S0.so(b,pc)-(C/2|0)));R&&S0.tl(b.g,p,S0.Oj(b.g,eb)+db*(S0.so(b,pc)-(C/2|0)))}if(e[f]==35){ib=0;fb=OL(N0.hN,K1,5,j,15,1);for(q=0;q<j;q++)ib+=fb[q]=S0.bn(b.g,q);for(n=0;n<j;n++){for(jb=0;jb<fb[n];jb++){hb=S0.Ti(b.g,1);S0.Vi(b.g,n,hb,1);S0.rl(b.g,hb,S0.Mj(b.g,n)+(S0.so(b,pc)-(C/2|0)));S0.sl(b.g,hb,S0.Nj(b.g,n)+(S0.so(b,pc)-(C/2|0)));R&&S0.tl(b.g,hb,S0.Oj(b.g,n)+(S0.so(b,pc)-(C/2|0)))}}j+=ib;k+=ib}v=R?1.5:(S0.Ri(),S0.Ri(),S0.Qi);u=S0.Rj(b.g,j,k,v);if(S){tc=S0.ro(S0.so(b,pc),C);wc=tc*S0.uo(S0.so(b,pc),C);yc=tc*S0.uo(S0.so(b,pc),C);R&&(Ac=tc*S0.uo(S0.so(b,pc),C));db=tc/u;for(n=0;n<j;n++){S0.rl(b.g,n,wc+db*S0.Mj(b.g,n));S0.sl(b.g,n,yc+db*S0.Nj(b.g,n));R&&S0.tl(b.g,n,Ac+db*S0.Oj(b.g,n))}}else{tc=1.5;db=tc/u;for(n=0;n<j;n++){S0.rl(b.g,n,db*S0.Mj(b.g,n));S0.sl(b.g,n,db*S0.Nj(b.g,n));R&&S0.tl(b.g,n,db*S0.Oj(b.g,n))}}}else{R&&!S&&tc==0&&(tc=1.5);if(tc!=0&&b.g.p!=0){u=0;for(D=0;D<b.g.p;D++){Y=S0.Mj(b.g,S0.Uj(b.g,0,D))-S0.Mj(b.g,S0.Uj(b.g,1,D));Z=S0.Nj(b.g,S0.Uj(b.g,0,D))-S0.Nj(b.g,S0.Uj(b.g,1,D));$=R?S0.Oj(b.g,S0.Uj(b.g,0,D))-S0.Oj(b.g,S0.Uj(b.g,1,D)):0;u+=$wnd.Math.sqrt(Y*Y+Z*Z+$*$)}u/=b.g.p;cb=tc/u;for(n=0;n<b.g.o;n++){S0.rl(b.g,n,S0.Mj(b.g,n)*cb+wc);S0.sl(b.g,n,S0.Nj(b.g,n)*cb+yc);R&&S0.tl(b.g,n,S0.Oj(b.g,n)*cb+Ac)}}}}catch(a){a=BQ(a);if(VM(a,13)){ab=a;O0.nJ(ab,(O0.PU(),O0.OU),'');'Faulty id-coordinates:'+O0.rJ(ab,ab.Kb())+' '+O0.vU(R0.l0(d,0,(ec=d.length,R0.i0(),ec)))+' '+O0.vU(R0.l0(e,0,(dc=e.length,dc)));String.fromCharCode(10);e=null;R=false}else throw CQ(a)}}Q=e!=null&&!R;if(Q||b.xb()){S0.Ls(b.g,7);for(D=0;D<b.g.e;D++)S0.ak(b.g,D)==2&&!S0.Vn(b.g,D)&&S0.bk(b.g,D)==0&&S0.Cl(b.g,D)}S0.eo(b.g,0);if(!Q&&b.xb()){try{b.yb(b.g);Q=true}catch(a){a=BQ(a);if(VM(a,13)){ab=a;O0.nJ(ab,(O0.PU(),O0.OU),'');'2D-coordinate creation failed:'+O0.rJ(ab,ab.Kb())+' '+O0.vU(R0.l0(d,0,(dc=d.length,R0.i0(),dc)));String.fromCharCode(10)}else throw CQ(a)}}if(Q){S0.ho(b.g);S0.Ys(b.g)}else R||S0.eo(b.g,0)};S0.zo=function zo(a,b){var c,d,e,f,g,h;if(b.length<=0||b[0]<64)return;S0.to(a,b,0);h=S0.so(a,4);e=S0.so(a,1)==1;f=S0.so(a,1)==1;for(c=0;c<a.g.d;c++){g=S0.so(a,h);d=e;e&&f&&(d=S0.so(a,1)==1);S0.jl(a.g,c,g,d)}};S0.Ao=function Ao(){};sR(157,1,{},S0.Ao);_.xb=function Bo(){return false};_.yb=function Co(a){throw CQ(new O0.FJ('Unexpected request to invent coordinates. 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82
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- S0.ls=function ls(a,b,c,d,e,f,g){var 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,W,X,Y,Z,$,ab,bb,cb,db,eb,fb,gb,hb,ib,jb,kb,lb,mb,nb,ob,pb,qb,rb,sb,tb,ub,vb,wb,xb,yb,zb,Ab;a.i=b;S0.gj(a.i);!!a.n&&O0._R(a.n,0);a.b=0;i=a.k!=0;fb=null;p=OL(N0.hN,K1,5,32,15,1);p[0]=-1;lb=OL(N0.hN,K1,5,16,15,1);ob=OL(N0.hN,K1,5,16,15,1);nb=OL(N0.hN,K1,5,16,15,1);mb=OL(N0.hN,K1,5,16,15,1);for(M=0;M<16;M++)lb[M]=-1;m=0;H=-1;rb=false;P=false;qb=false;u=0;s=1;r=0;l=new _0.fJ;gb=new S0.Es(c);while(c[d]<=32)++d;while(d<e){tb=c[d++]&D1;if(xS(tb)||tb==42||tb==63||tb==33&&i&&rb||tb==35&&i&&rb){o=-1;w=0;W=0;h=-1;F=-1;eb=false;O=false;n=0;if(rb){if(tb==42){o=6;n=gR(_Q(N0.MQ(n),1))}else if(tb==63){o=0}else if(tb==35){Z=0;while(d<e&&wS(c[d]&D1)){Z=10*Z+c[d]-48;++d}if(Z<1||Z>=(S0.Ri(),S0.Li).length)throw CQ(new O0.FJ('SmilesParser: Atomic number out of 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S0.As(k,d-2,H,K,O))}}continue}if(tb==46){p[u]=-1;s=512;continue}if(tb==45||tb==61||tb==35||tb==36||tb==58||tb==47||tb==92||tb==60||tb==126||tb==33||tb==64){if(rb)throw CQ(new O0.FJ("SmilesParser: unexpected bond symbol inside square brackets: '"+String.fromCharCode(tb)+"'"));C=0;while(tb==45||tb==61||tb==35||tb==36||tb==58||tb==47||tb==92||tb==60||tb==126||tb==33||tb==64){if(tb==33){tb=c[d++]&D1;tb==64&&(r|=128);if(tb==45&&c[d]==62||tb==60&&c[d]==45){C|=32;++d}else if(tb==45)C|=1;else if(tb==61)C|=2;else if(tb==35)C|=4;else if(tb==36)C|=32;else if(tb==58)C|=8;else throw CQ(new O0.FJ("SmilesParser: bond symbol '"+String.fromCharCode(tb)+"' not allowed after '!'."))}else{if(tb==64)r|=256;else if(tb==61)s=2;else if(tb==35)s=4;else if(tb==36)s=8;else if(tb==58)s=64;else if(tb==126)r|=31;else if(tb==47){g&&(s=257)}else if(tb==92){g&&(s=129)}else if(tb==45&&c[d]==62||tb==60&&c[d]==45){s=32;++d}if(c[d]==44){r|=(s==32?62:tb)==61?2:(s==32?62:tb)==35?4:(s==32?62:tb)==36?32:(s==32?62:tb)==58?8:(s==32?62:tb)==62?16:(s==32?62:tb)==126?31:1;while(c[d]==44){if(c[d+1]==60&&c[d+2]==45||c[d+1]==45&&c[d+2]==62){r|=16;d+=3}else{r|=S0.gs(c[d+1]&D1);d+=2}}}}if(c[d]==59){++d;tb=c[d++]&D1;continue}C!=0&&(r|=31&~C);break}continue}if(tb<=32){d=e;continue}if(wS(tb)){Z=tb-48;if(rb){while(d<e&&wS(c[d]&D1)){Z=10*Z+c[d]-48;++d}m=Z}else{t=P?d-3:d-2;J=c[t]==45||c[t]==47||c[t]==92||c[t]==61||c[t]==35||c[t]==36||c[t]==58||c[t]==62||c[t]==126;if(P&&d<e&&wS(c[d]&D1)){Z=10*Z+c[d]-48;P=false;++d}if(Z>=lb.length){if(Z>=100)throw CQ(new O0.FJ('SmilesParser: ringClosureAtom number out of 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i1.CV(),SQ(dR(c,d),0)?i1._V(dR(c,d)):i1.MV(i1._V(YQ(dR(c,d))))}e=f!=h?f>h?1:-1:i1.AW(a.a,b.a,f);if(e==-1){l=-i;k=g==i?i1.DW(b.a,h,a.a,f):i1.yW(b.a,h,a.a,f)}else{l=g;if(g==i){if(e==0){return i1.CV(),i1.BV}k=i1.DW(a.a,f,b.a,h)}else{k=i1.yW(a.a,f,b.a,h)}}j=new i1.VV(l,k.length,k);i1.FV(j);return j};i1.DW=function DW(a,b,c,d){var e;e=OL(N0.hN,K1,5,b,15,1);i1.EW(e,a,b,c,d);return e};i1.EW=function EW(a,b,c,d,e){var f,g;f=0;for(g=0;g<e;g++){f=DQ(f,dR(EQ(N0.MQ(b[g]),A4),EQ(N0.MQ(d[g]),A4)));a[g]=gR(f);f=bR(f,32)}for(;g<c;g++){f=DQ(f,EQ(N0.MQ(b[g]),A4));a[g]=gR(f);f=bR(f,32)}};i1.IW=function IW(){i1.IW=uR;var 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Wc(a,b,c){$0.Ur(a,b-a.U/2,c-a.U/2,a.U)};$0.Xc=function Xc(a,b,c,d){var e;if($0.yk(a.K,$0.Om(a.K,c,d))){$0.Id(a,-3);e=c2+W0.iT(q1.nV(q1.kV(new q1.oV(b.a),(q1.gX(),q1.cX))))+d2+e2+W0.iT(q1.nV(q1.kV(new q1.oV(b.c),q1.cX)))+d2+f2+W0.iT(q1.nV(q1.kV(new q1.oV(b.b),q1.cX)))+d2+g2+W0.iT(q1.nV(q1.kV(new q1.oV(b.d),q1.cX)))+d2+h2+a.d+d2+i2+a.j+j2;$0.as(a,e);$0.Id(a,a.P)}else if(a.p[c]!=a.p[d]){$0.Uc(a,b,c,d)}else if(a.p[c]!=0){$0.Id(a,a.p[c]);e=c2+W0.iT(q1.nV(q1.kV(new q1.oV(b.a),(q1.gX(),q1.cX))))+d2+e2+W0.iT(q1.nV(q1.kV(new q1.oV(b.c),q1.cX)))+d2+f2+W0.iT(q1.nV(q1.kV(new q1.oV(b.b),q1.cX)))+d2+g2+W0.iT(q1.nV(q1.kV(new q1.oV(b.d),q1.cX)))+d2+h2+a.d+d2+i2+a.j+j2;$0.as(a,e);$0.Id(a,a.P)}else{e=c2+W0.iT(q1.nV(q1.kV(new q1.oV(b.a),(q1.gX(),q1.cX))))+d2+e2+W0.iT(q1.nV(q1.kV(new q1.oV(b.c),q1.cX)))+d2+f2+W0.iT(q1.nV(q1.kV(new q1.oV(b.b),q1.cX)))+d2+g2+W0.iT(q1.nV(q1.kV(new q1.oV(b.d),q1.cX)))+d2+h2+a.d+d2+i2+a.j+j2;$0.as(a,e)}};$0.Yc=function Yc(a,b,c,d,e,f,g){g.a=b.a+e;g.c=b.c+f;g.b=b.b+e;g.d=b.d+f;$0.Xc(a,g,c,d)};$0.Zc=function Zc(a,b,c,d){var e,f,g,h,i,j,k,l,m,n,o,p;l=b.b-b.a;o=b.d-b.c;i=$wnd.Math.sqrt(l*l+o*o);j=2*pR(YQ($wnd.Math.round(i/(4*a.X))));m=l/(j-1);p=o/(j-1);if($0.yk(a.K,$0.Om(a.K,c,d))){e=-3;f=-3}else{e=a.p[c];f=a.p[d]}k=b.a-a.X/2;n=b.c-a.X/2;$0.Id(a,e);for(h=0;h<(j/2|0);h++){$0.Ur(a,k,n,a.X);k+=m;n+=p}$0.Id(a,f);for(g=0;g<(j/2|0);g++){$0.Ur(a,k,n,a.X);k+=m;n+=p}$0.Id(a,a.P)};$0.$c=function $c(a,b,c,d){var e,f,g,h,i,j,k,l,m,n,o,p,q,r;i=(b.c-b.d)/9;n=(b.b-b.a)/9;j=b.b+i;o=b.d+n;k=b.b-i;p=b.d-n;l=(b.a+j)/2;q=(b.c+o)/2;m=(b.a+k)/2;r=(b.c+p)/2;g=new f1.Vw(3);h=new f1.Vw(4);f1.Uw(g,b.a,b.c);f1.Uw(g,l,q);f1.Uw(g,m,r);f1.Uw(h,m,r);f1.Uw(h,l,q);f1.Uw(h,j,o);f1.Uw(h,k,p);if($0.yk(a.K,$0.Om(a.K,c,d))){e=-3;f=-3}else{e=a.p[c];f=a.p[d];if(a.K.M!=1){f=$0.cd(a,c);e==$0.zj(a.K,c)&&(e=f)}}$0.Id(a,e);$0.Sr(a,g);$0.Id(a,f);$0.Sr(a,h);$0.Id(a,a.P)};$0._c=function _c(a,b){var c,d;for(d=0;d<a.Z.a.length;d++)a.v=f1.Zw(a.v,_0.Yh(a.Z,d));$0.ad(a,b);c=0.1*b;a.v.c-=c;a.v.d-=c;a.v.b+=2*c;a.v.a+=2*c};$0.ad=function ad(a,b){var c,d,e,f,g,h,i;e=WL(V0.GQ,k2,5,a.K.o,16,1);for(d=0;d<a.K.p;d++){if($0.wk(a.K,d)){e[$0.Uj(a.K,0,d)]=true;e[$0.Uj(a.K,1,d)]=true}}g=new f1.$w;for(c=0;c<a.K.o;c++){f=gR(NQ($0.Kj(a.K,c),l2),0)?b*0.47:e[c]?b*0.38:0;if(f!=0){h=$0.hh(a.Q,$0.Mj(a.K,c));i=$0.ih(a.Q,$0.Nj(a.K,c));f1.Yw(g,h-f,i-f,f*2,f*2);a.v=f1.Zw(a.v,g)}}};$0.bd=function bd(a,b){var c;c=a.L!=0?a.L:a.C!=0?a.C:-1;return h1.eJ(b,c)};$0.cd=function cd(a,b){var c,d;if((a.F&4224)!=0)return a.p[b];d=$0.dd(a,b);if(d==-1){c=$0.wm(a.K,b);if(c!=-1){b=c;d=$0.dd(a,b)}}if(d==-1)return a.p[b];switch(d&255){case 1:return 384;case 2:return 64;default:return 448;}};
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f,g,h,i,j,k,l,m,n,o;m=false;e.a=0;e.b=0;d>0?(f=m2):(f=n2);o=$0.Tj(a.K,b,c);for(k=0;k<$0.Rm(a.K,b);k++){g=$0.Sm(a.K,b,k);h=o;$0.Uj(a.K,0,g)==b?(l=$0.Uj(a.K,1,g)):(l=$0.Uj(a.K,0,g));if(l==c)continue;n=$0.Tj(a.K,b,l);h<n&&(h+=o2);i=h-n;if(d>0){i<p2&&(m=true);i>m2&&(i=m2);i<0.523598776&&(i=0.523598776);if(i<=f){f=i;j=a.S*$wnd.Math.tan(f-q2)/2;e.a=-(j*$wnd.Math.sin(h));e.b=-(j*$wnd.Math.cos(h))}}else{i>=p2&&(m=true);i<n2&&(i=n2);i>5.759586531&&(i=5.759586531);if(i>=f){f=i;j=a.S*$wnd.Math.tan(4.712388981-f)/2;e.a=-(j*$wnd.Math.sin(h));e.b=-(j*$wnd.Math.cos(h))}}}return m};$0.nd=function nd(a,b,c,d){var e;if(b==0){c<0?(d.a=a.S):(d.a=-a.S);d.b=0;return}e=$wnd.Math.atan(c/b);b<0&&(e+=p2);d.a=-(a.S*$wnd.Math.sin(e));d.b=a.S*$wnd.Math.cos(e)};$0.od=function od(a,b,c,d){var e,f,g,h,i,j,k,l,m,n,o,p;e=new $0.Qd;i=new $0.Qd;k=new f1.Rw;j=new 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c,d,e,f,g,h,i,j,k,l,m,n,o,p,q;$0.sm(a,b);if((a.s[b]&3)==0||(a.s[b]&3)==3)return;if(a.k[b]==2&&a.g[b]==2){$0.ho(a,b);return}if(a.g[b]<3||a.g[b]>4){$0.nl(a,b,0,false);return}c=a.c[b];o=false;for(g=0;g<c;g++){if($0.ak(a,a.i[b][g])==1){o=true;break}}if(!o)return;p=$0.vn(a,b);d=WL(V0.nN,W2,5,c,15,1);for(h=0;h<c;h++)d[h]=$0.Tj(a,a.f[b][p[h]],b);for(i=0;i<c;i++)a.B[0][a.i[b][i]]==b&&$0.ak(a,a.i[b][i])==1&&(a.F[a.i[b][i]]=1);if((!!a.n&&b<a.d?$0.tq(a.n,b):0)<=24&&$0.io(a,b,p,d))return;m=$0.co(a,b,true);if(m==-1)return;if(a.B[0][m]!=b){a.B[1][m]=a.B[0][m];a.B[0][m]=b}n=-1;for(j=0;j<c;j++){if(m==a.i[b][p[j]]){n=j;break}}q=cM(QL(V0.pN,2),i3,6,0,[cM(QL(V0.pN,1),S1,5,15,[2,1,2,1]),cM(QL(V0.pN,1),S1,5,15,[1,2,2,1]),cM(QL(V0.pN,1),S1,5,15,[1,1,2,2]),cM(QL(V0.pN,1),S1,5,15,[2,1,1,2]),cM(QL(V0.pN,1),S1,5,15,[2,2,1,1]),cM(QL(V0.pN,1),S1,5,15,[1,2,1,2])]);for(f=1;f<c;f++)d[f]<d[0]&&(d[f]+=o2);if(c==3){k=false;switch(n){case 0:k=d[1]<d[2]&&d[2]-d[1]<p2||d[1]>d[2]&&d[1]-d[2]>p2;break;case 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$0.Sq(a.i,3);v=WL(V0.GQ,k2,5,K.i.a.length,16,1);for(G=0;G<K.i.a.length;G++){I=_0.Yh(K.i,G);v[G]=true;for(q=0;q<I.length;q++){if(!$0.Ek(a.i,I[q])){v[G]=false;break}}if(v[G]){for(r=0;r<I.length;r++)w[I[r]]=true;J=_0.Yh(K.j,G);for(s=0;s<J.length;s++){if(!a.f[J[s]]){a.f[J[s]]=true;++a.c}}}}for(l=0;l<a.i.e;l++){!a.f[l]&&(K.b[l]&L1)!=0&&$0.Ek(a.i,$0.Uj(a.i,0,l))&&$0.Ek(a.i,$0.Uj(a.i,1,l))&&$0.js(a,l)}for(m=0;m<a.i.e;m++){if(!a.f[m]){e=$0.Uj(a.i,0,m);f=$0.Uj(a.i,1,m);if(!w[e]&&!w[f]&&$0.Ek(a.i,e)&&$0.Ek(a.i,f)){a.f[m]=true;++a.c}}}$0.Ss(a.i,7);u=WL(V0.GQ,k2,5,a.i.e,16,1);for(t=0;t<a.i.e;t++)u[t]=a.f[t];for(H=0;H<K.i.a.length;H++){if(v[H]){I=_0.Yh(K.i,H);for(p=0;p<I.length;p++){if(!$0.xs(a,I[p])){if($0.Ek(a.i,I[p])){$0.ll(a.i,I[p],false);--a.b}for(B=0;B<$0.Rm(a.i,I[p]);B++){o=$0.Sm(a.i,I[p],B);if(a.f[o]){a.f[o]=false;--a.c}}}}}}$0.ws(a);for(F=0;F<K.i.a.length;F++){if(v[F]&&_0.Yh(K.j,F).length==6){J=_0.Yh(K.j,F);A=true;for(h=J,i=0,j=h.length;i<j;++i){g=h[i];if(!a.f[g]){A=false;break}}if(A){$0.vs(a,J[0]);$0.vs(a,J[2]);$0.vs(a,J[4]);$0.ws(a)}}}for(D=5;D>=4;D--){do{C=false;for(g=0;g<a.i.e;g++){if(a.f[g]){c=0;for(p=0;p<2;p++){n=$0.Uj(a.i,p,g);for(B=0;B<$0.Rm(a.i,n);B++)a.f[$0.Sm(a.i,n,B)]&&++c}if(c==D){$0.vs(a,g);$0.ws(a);C=true;break}}}}while(C)}while(a.b>=2)if(!$0.ms(a,u))break;if(b){if(a.b!=0){for(d=0;d<a.i.d;d++){if($0.Ek(a.i,d)){$0.ll(a.i,d,false);$0.ol(a.i,d,2,true);--a.b}}}if(a.c!=0){for(g=0;g<a.i.e;g++){if(a.f[g]){a.f[g]=false;$0.Fl(a.i,g,64);--a.c}}}}else{for(d=0;d<a.i.d;d++){if($0.Ek(a.i,d)&&$0.dn(a.i,d)!=0){$0.ll(a.i,d,false);$0.pl(a.i,d,32);--a.b}}}if(a.b!=0)throw LQ(new W0.NJ(e4));if(a.c!=0)throw LQ(new W0.NJ(e4))};
85
+ $0.rs=function rs(a,b,c,d,e,f,g){var h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A,B,C,D,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y,Z,$,ab,bb,cb,db,eb,fb,gb,hb,ib,jb,kb,lb,mb,nb,ob,pb,qb,rb,sb,tb,ub,vb,wb;a.i=b;$0.gj(a.i);!!a.n&&W0.iS(a.n,0);a.b=0;i=a.k!=0;cb=null;q=WL(V0.pN,S1,5,32,15,1);q[0]=-1;ib=WL(V0.pN,S1,5,16,15,1);lb=WL(V0.pN,S1,5,16,15,1);kb=WL(V0.pN,S1,5,16,15,1);jb=WL(V0.pN,S1,5,16,15,1);for(N=0;N<16;N++)ib[N]=-1;n=0;I=-1;ob=false;Q=false;nb=false;v=0;t=1;s=0;m=new h1.nJ;db=new $0.Ls(c);l=new $0.Cs;while(c[d]<=32)++d;while(d<e){qb=c[d++]&L1;if(GS(qb)||qb==42||qb==63||qb==33&&i&&ob||qb==35&&i&&ob){p=-1;A=0;T=0;h=-1;G=-1;bb=false;P=false;o=0;if(ob){if(qb==42){p=6;o=pR(iR(V0.VQ(o),1))}else if(qb==63){p=0}else{R=qb==33;if(R){nb=true;o=pR(iR(V0.VQ(o),1));++d}if(c[d-1]==82&&i&&(FS(c[d]&L1)||a.a&&c[d]==123)){p=6;o=pR(iR(V0.VQ(o),1));--d;R&&--d}else{$0.os(c,d-1,e,l);p=l.a;d+=l.b-1;G=9;if(i&&(c[d]==44||R)){V=l.d;U=l.c;pb=d-l.b;while(pb<e){$0.os(c,pb,e,l);h1.lJ(m,W0.TT(l.a));V=V|l.d;U=U|l.c;pb+=l.b;if(c[pb]!=44)break;++pb;if(c[pb]==33){if(!R)throw LQ(new W0.NJ("SmilesParser: inconsistent '!' in atom list."));++pb}}if(m.a.a.length>1){G=-1;U?V||(o=pR(iR(V0.VQ(o),4))):(o=pR(iR(V0.VQ(o),2)))}d=pb}}}while(ob){if(c[d]==64){++d;if(c[d]==64){P=true;++d}bb=true;continue}if(c[d]==58){++d;while(FS(c[d]&L1)){T=10*T+c[d]-48;++d}continue}if(c[d]==91)throw LQ(new W0.NJ('SmilesParser: nested square brackets found'));if(c[d]==93){++d;ob=false;continue}if(c[d]==43){A=1;++d;while(c[d]==43){++A;++d}if(A==1&&FS(c[d]&L1)){A=c[d]-48;++d}A==0&&(o=pR(iR(V0.VQ(o),z2)));continue}if(c[d]==45){A=-1;++d;while(c[d]==45){--A;++d}if(A==-1&&FS(c[d]&L1)){A=48-c[d];++d}A==0&&(o=pR(iR(V0.VQ(o),z2)));continue}R=c[d]==33;R&&++d;if(c[d]==72){++d;d+=$0.Is(db,c,d,1);G=db.c;H=0;db.c<=0&&db.b>=0&&(H=pR(iR(V0.VQ(H),128)));db.c<=1&&db.b>=1&&(H=pR(iR(V0.VQ(H),256)));db.c<=2&&db.b>=2&&(H=pR(iR(V0.VQ(H),512)));db.c<=3&&db.b>=3&&(H=pR(iR(V0.VQ(H),x2)));if(R){o|=H;G=-1}else{if(db.b==db.c){G=db.c}else{o=pR(iR(V0.VQ(o),NQ(w2,V0.VQ(~H))));G=-1}}continue}if(c[d]==68){++d;d+=$0.Is(db,c,d,1);H=0;db.c<=0&&db.b>=0&&(H=iR(H,m3));db.c<=1&&db.b>=1&&(H=iR(H,c3));db.c<=2&&db.b>=2&&(H=iR(H,b3));db.c<=3&&db.b>=3&&(H=iR(H,o3));db.c<=4&&db.b>=4&&(H=iR(H,E2));if(SQ(H,0)!=0){R||(H=rR(H,D2));o=pR(iR(V0.VQ(o),H))}continue}if(c[d]==122&&a.a){++d;d+=$0.Is(db,c,d,4);H=0;db.c<=0&&db.b>=0&&(H=iR(H,O2));db.c<=1&&db.b>=1&&(H=iR(H,f4));db.c<=2&&db.b>=2&&(H=iR(H,g4));db.c<=3&&db.b>=3&&(H=iR(H,h4));db.c<=4&&db.b>=4&&(H=iR(H,N2));if(SQ(H,0)!=0){R||(H=rR(H,I2));o=pR(iR(V0.VQ(o),H))}continue}if(c[d]==88){++d;d+=$0.Is(db,c,d,1);wb=($0.Ri(),$0.Mi)[p];if(wb==null)continue;sb=wb[0];H=0;sb-db.c<=0&&sb-db.b>=0&&(H=iR(H,r2));sb-db.c<=1&&sb-db.b>=1&&(H=iR(H,C3));sb-db.c<=2&&sb-db.b>=2&&(H=iR(H,K1));if(SQ(H,0)!=0){R||(H=rR(H,C2));o=pR(iR(V0.VQ(o),H))}continue}if(c[d]==65||c[d]==97){++d;o=pR(iR(V0.VQ(o),R^c[d]==65?4:2));continue}if(c[d]==82){++d;d+=$0.Is(db,c,d,3);H=0;db.c<=0&&db.b>=0&&(H=iR(H,8));db.c<=1&&db.b>=1&&(H=iR(H,16));db.c<=2&&db.b>=2&&(H=iR(H,32));db.c<=3&&db.b>=3&&(H=iR(H,64));db.b>3&&$0.zs(a,(R?'!R':'R')+db.b);if(SQ(H,0)!=0){R||(H=rR(H,120));o=pR(iR(V0.VQ(o),H))}continue}if(c[d]==114){++d;d+=$0.Is(db,c,d,1);if(db.a){R?(o=pR(iR(V0.VQ(o),384))):(o=pR(iR(V0.VQ(o),8)));continue}mb=db.c;db.b>db.c&&$0.zs(a,(R?'!r':'r')+('{'+db.c+'-'+db.b+'}'));!R&&mb>=3&&mb<=7?(o|=mb<<22):db.b>db.c||$0.zs(a,(R?'!r':'r')+mb);continue}if(c[d]==118){++d;d+=$0.Is(db,c,d,1);sb=db.c;db.b>db.c&&$0.zs(a,(R?'!v':'v')+('{'+db.c+'-'+db.b+'}'));!R&&sb<=14?(h=sb):db.b>db.c||$0.zs(a,(R?'!v':'v')+sb);continue}if(i&&(c[d]==59||c[d]==38)){nb=true;++d;continue}throw LQ(new W0.NJ("SmilesParser: unexpected character inside brackets: '"+String.fromCharCode(c[d]&L1)+"'"))}}else if(qb==42){p=6;o=pR(iR(V0.VQ(o),1))}else if(qb==63){p=0}else if((qb==65||qb==97)&&i){p=6;o=pR(iR(V0.VQ(o),1));o=pR(iR(V0.VQ(o),qb==65?4:2));nb=true}else{switch(String.fromCharCode(qb).toUpperCase().charCodeAt(0)){case 66:if(d<e&&c[d]==114){p=35;++d}else p=5;break;case 67:if(d<e&&c[d]==108){p=17;++d}else p=6;break;case 70:p=9;break;case 73:p=53;break;case 78:p=7;break;case 79:p=8;break;case 80:p=15;break;case 83:p=16;}}if(p==-1&&qb!=63)throw LQ(new W0.NJ('SmilesParser: unknown element label found'));k=$0.Ti(a.i,p);$0.cl(a.i,k,A);$0.kl(a.i,k,T,false);$0.al(a.i,k,h);if(o!=0){nb=true;if(gR(NQ(V0.VQ(o),2),0)){o=pR(NQ(V0.VQ(o),-3));$0.ll(a.i,k,true);++a.b}else{$0.ll(a.i,k,false)}$0.ol(a.i,k,V0.VQ(o),true)}if(m.a.a.length!=0){nb=true;S=WL(V0.pN,S1,5,m.a.a.length,15,1);for(M=0;M<m.a.a.length;M++)S[M]=(M<0?null:_0.Yh(m.a,M)).a;$0.il(a.i,k,S);Z0.Q0(m.a.a).length=0}else{if(String.fromCharCode(qb).toLowerCase().charCodeAt(0)==qb&&GS(qb)){if(p!=5&&p!=6&&p!=7&&p!=8&&p!=15&&p!=16&&p!=33&&p!=34)throw LQ(new W0.NJ('SmilesParser: atomicNo '+p+' must not be aromatic'));$0.ll(a.i,k,true);++a.b}else{$0.ll(a.i,k,false)}}if(G!=-1&&p!=1){w=WL(V0.lN,l3,5,1,15,1);w[0]=(G==9?0:G)<<24>>24;$0.gl(a.i,k,w)}I=q[v];if(q[v]!=-1&&t!=512){r=$0.Vi(a.i,q[v],k,t);if(s!=0){nb=true;$0.El(a.i,r,s,true)}}t=1;s=0;q[v]=k;if(n!=0){$0.ml(a.i,k,n);n=0}if(g){$=!cb?null:_0.PY(cb,W0.TT(I));!!$&&$0.Es($,k,d);if(bb){!cb&&(cb=new _0.M$);L=G==9?0:G;_0.E$(cb,W0.TT(k),new $0.Hs(k,d-2,I,L,P))}}continue}if(qb==46){q[v]=-1;t=512;continue}if(qb==45||qb==61||qb==35||qb==36||qb==58||qb==47||qb==92||qb==60||qb==126||qb==33||qb==64){if(ob)throw LQ(new W0.NJ("SmilesParser: unexpected bond symbol inside square brackets: '"+String.fromCharCode(qb)+"'"));D=0;while(qb==45||qb==61||qb==35||qb==36||qb==58||qb==47||qb==92||qb==60||qb==126||qb==33||qb==64){if(qb==33){qb=c[d++]&L1;qb==64&&(s|=128);if(qb==45&&c[d]==62||qb==60&&c[d]==45){D|=32;++d}else if(qb==45)D|=1;else if(qb==61)D|=2;else if(qb==35)D|=4;else if(qb==36)D|=32;else if(qb==58)D|=8;else throw LQ(new W0.NJ("SmilesParser: bond symbol '"+String.fromCharCode(qb)+"' not allowed after '!'."))}else{if(qb==64)s|=256;else if(qb==61)t=2;else if(qb==35)t=4;else if(qb==36)t=8;else if(qb==58)t=64;else if(qb==126)s|=31;else if(qb==47){g&&(t=257)}else if(qb==92){g&&(t=129)}else if(qb==45&&c[d]==62||qb==60&&c[d]==45){t=32;++d}if(c[d]==44){s|=(t==32?62:qb)==61?2:(t==32?62:qb)==35?4:(t==32?62:qb)==36?32:(t==32?62:qb)==58?8:(t==32?62:qb)==62?16:(t==32?62:qb)==126?31:1;while(c[d]==44){if(c[d+1]==60&&c[d+2]==45||c[d+1]==45&&c[d+2]==62){s|=16;d+=3}else{s|=$0.ls(c[d+1]&L1);d+=2}}}}if(c[d]==59){++d;qb=c[d++]&L1;continue}D!=0&&(s|=31&~D);break}continue}if(qb<=32){d=e;continue}if(FS(qb)){X=qb-48;if(ob){while(d<e&&FS(c[d]&L1)){X=10*X+c[d]-48;++d}n=X}else{u=Q?d-3:d-2;K=c[u]==45||c[u]==47||c[u]==92||c[u]==61||c[u]==35||c[u]==36||c[u]==58||c[u]==62||c[u]==126;if(Q&&d<e&&FS(c[d]&L1)){X=10*X+c[d]-48;Q=false;++d}if(X>=ib.length){if(X>=100)throw LQ(new W0.NJ('SmilesParser: ringClosureAtom number out of range'));Y=ib.length;W=ib.length;while(W<=X)W=$wnd.Math.min(100,W+16);ib=(Z0.E0(W),_0.xZ(ib,WL(V0.pN,S1,5,W,15,1),W));lb=(Z0.E0(W),_0.xZ(lb,WL(V0.pN,S1,5,W,15,1),W));kb=(Z0.E0(W),_0.xZ(kb,WL(V0.pN,S1,5,W,15,1),W));jb=(Z0.E0(W),_0.xZ(jb,WL(V0.pN,S1,5,W,15,1),W));for(M=Y;M<W;M++)ib[M]=-1}if(ib[X]==-1){ib[X]=q[v];lb[X]=d-1;kb[X]=K?t:-1;jb[X]=K?s:0}else{if(ib[X]==q[v])throw LQ(new W0.NJ('SmilesParser: ring closure to same atom'));if(g&&!!cb){$=_0.PY(cb,W0.TT(ib[X]));!!$&&$0.Es($,q[v],lb[X]);$=_0.PY(cb,W0.TT(q[v]));!!$&&$0.Es($,ib[X],d-1)}kb[X]!=-1?(t=kb[X]):t==257?(t=129):t==129&&(t=257);r=$0.Vi(a.i,ib[X],q[v],t);jb[X]!=0&&(s=jb[X]);if(s!=0){nb=true;$0.El(a.i,r,jb[X],true)}ib[X]=-1}t=1;s=0}continue}if(qb==43){throw LQ(new W0.NJ("SmilesParser: '+' found outside brackets"))}if(qb==40){if(q[v]==-1)throw LQ(new W0.NJ('Smiles with leading parenthesis are not 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c,d,e;b&=63;if(b<22){c=V0.nM(a)<<b;d=V0.oM(a)<<b|V0.nM(a)>>22-b;e=V0.mM(a)<<b|V0.oM(a)>>22-b}else if(b<44){c=0;d=V0.nM(a)<<b-22;e=V0.oM(a)<<b-22|V0.nM(a)>>44-b}else{c=0;d=0;e=V0.nM(a)<<b-44}return V0.hM(c&G3,d&G3,e&z4)};V0.MM=function MM(a,b){var c,d,e,f,g;b&=63;c=V0.mM(a);d=(c&b3)!=0;d&&(c|=-1048576);if(b<22){g=c>>b;f=V0.oM(a)>>b|c<<22-b;e=V0.nM(a)>>b|V0.oM(a)<<22-b}else if(b<44){g=d?z4:0;f=c>>b-22;e=V0.oM(a)>>b-22|c<<44-b}else{g=d?z4:0;f=d?G3:0;e=c>>b-44}return V0.hM(e&G3,f&G3,g&z4)};V0.NM=function NM(a,b){var c,d,e,f;b&=63;c=V0.mM(a)&z4;if(b<22){f=c>>>b;e=V0.oM(a)>>b|c<<22-b;d=V0.nM(a)>>b|V0.oM(a)<<22-b}else if(b<44){f=0;e=c>>>b-22;d=V0.oM(a)>>b-22|V0.mM(a)<<44-b}else{f=0;e=0;d=c>>>b-44}return V0.hM(d&G3,e&G3,f&z4)};V0.OM=function OM(a,b){var c,d,e;c=V0.nM(a)-V0.nM(b);d=V0.oM(a)-V0.oM(b)+(c>>22);e=V0.mM(a)-V0.mM(b)+(d>>22);return V0.hM(c&G3,d&G3,e&z4)};V0.PM=function PM(a){if(V0.FM(a,(V0.XM(),V0.WM))<0){return -V0.AM(V0.IM(a))}return V0.nM(a)+V0.oM(a)*_3+V0.mM(a)*A4};V0.QM=function 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+ V0.OQ=function OQ(a){return a};V0.PQ=function PQ(a){return a};V0.QQ=function QQ(a){return a};V0.RQ=function RQ(a){return a|0};function SQ(a,b){var c;if(V0.aR(a)&&V0.aR(b)){c=V0.PQ(V0.QQ(a))-V0.PQ(V0.QQ(b));if(!isNaN(c)){return c}}return V0.FM(V0.aR(a)?V0.nR(V0.QQ(a)):V0.OQ(a),V0.aR(b)?V0.nR(V0.QQ(b)):V0.OQ(b))}
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+ function XQ(a,b){return SQ(a,b)==0}
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+ function YQ(a){if(C4<a&&a<A4){return V0.VQ(a<0?$wnd.Math.ceil(a):$wnd.Math.floor(a))}return V0.UQ(V0.GM(a))}
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97
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98
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99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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110
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111
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113
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114
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115
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116
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c,d,e,f,g,h,i,j,k,l,m,n,o,p,q;n=Z0.Q0(b).length;i=n;Z0.N0(0,Z0.Q0(b).length);if(Z0.Q0(b).charCodeAt(0)==45){l=-1;m=1;--n}else{l=1;m=0}f=(q1.vW(),q1.uW)[10];e=n/f|0;q=n%f;q!=0&&++e;h=WL(V0.pN,S1,5,e,15,1);c=q1.tW[8];g=0;o=m+(q==0?f:q);for(p=m;p<i;p=o,o=p+f){d=W0.jT((Z0.M0(p,o,Z0.Q0(b).length),Z0.Q0(b).substr(p,o-p)));j=(q1.PW(),q1.TW(h,h,g,c));j+=q1.IW(h,g,d);h[g++]=j}k=g;a.e=l;a.d=k;a.a=h;q1.MV(a)};q1.lW=function lW(a){q1.JV();return SQ(a,0)>=0?q1.gW(a):q1.TV(q1.gW(fR(a)))};BR(14,72,{4:1,27:1,72:1,14:1},q1.$V,q1._V,q1.aW,q1.bW,q1.cW);_.qb=function eW(a){return q1.LV(this,a)};_.ib=function fW(a){return q1.OV(this,a)};_.kb=function iW(){return q1.RV(this)};_.lb=function kW(){return q1.ZV(this)};_.b=-2;_.c=0;_.d=0;_.e=0;V0.PP=SS(14);q1.mW=function mW(a){var b,c,d;if(a.e==0){return 0}b=a.d<<5;c=a.a[a.d-1];if(a.e<0){d=q1.QV(a);if(d==a.d-1){--c;c=c|0}}b-=QT(c);return b};q1.nW=function nW(a,b){var c,d,e,f;c=b>>5;b&=31;e=a.d+c+(b==0?0:1);d=WL(V0.pN,S1,5,e,15,1);q1.oW(d,a.a,c,b);f=new 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vW(){q1.vW=DR;q1.tW=cM(QL(V0.pN,1),S1,5,15,[F1,1162261467,J3,1220703125,362797056,1977326743,J3,387420489,B4,214358881,429981696,815730721,1475789056,170859375,T2,410338673,612220032,893871739,1280000000,1801088541,113379904,148035889,191102976,244140625,308915776,387420489,481890304,594823321,729000000,887503681,J3,1291467969,1544804416,1838265625,60466176]);q1.uW=cM(QL(V0.pN,1),S1,5,15,[-1,-1,31,19,15,13,11,11,10,9,9,8,8,8,8,7,7,7,7,7,7,7,6,6,6,6,6,6,6,6,6,6,6,6,6,6,5])};q1.wW=function wW(a){var b,c,d;if(SQ(a,0)>=0){c=WQ(a,B4);d=dR(a,B4)}else{b=lR(a,1);c=WQ(b,500000000);d=dR(b,500000000);d=MQ(jR(d,1),NQ(a,1))}return iR(jR(d,32),NQ(c,J4))};q1.xW=function xW(a,b){q1.vW();var c,d,e,f,g,h,i,j,k,l,m,n,o,p;i=SQ(a,0)<0;i&&(a=fR(a));if(SQ(a,0)==0){switch(b){case 0:return '0';case 1:return '0.0';case 2:return '0.00';case 3:return '0.000';case 4:return P3;case 5:return '0.00000';case 6:return '0.000000';default:n=new W0.RU;b<0?(n.a+='0E+',n):(n.a+='0E',n);n.a+=b==F1?'2147483648':''+-b;return n.a;}}k=18;l=WL(V0.mN,k3,5,k+1,15,1);c=k;p=a;do{j=p;p=WQ(p,10);l[--c]=pR(MQ(48,mR(j,eR(p,10))))&L1}while(SQ(p,0)!=0);e=mR(mR(mR(V0.VQ(k),V0.VQ(c)),V0.VQ(b)),1);if(b==0){i&&(l[--c]=45);return W0.DU(l,c,k-c)}if(b>0&&SQ(e,-6)>=0){if(SQ(e,0)>=0){f=c+pR(e);for(h=k-1;h>=f;h--){l[h+1]=l[h]}l[++f]=46;i&&(l[--c]=45);return W0.DU(l,c,k-c+1)}for(g=2;bR(V0.VQ(g),MQ(fR(e),1));g++){l[--c]=48}l[--c]=46;l[--c]=48;i&&(l[--c]=45);return W0.DU(l,c,k-c)}o=c+1;d=k;m=new W0.SU;i&&(m.a+='-',m);if(d-o>=1){W0.KU(m,l[c]);m.a+='.';m.a+=W0.DU(l,c+1,k-c-1)}else{m.a+=W0.DU(l,c,k-c)}m.a+='E';SQ(e,0)>0&&(m.a+='+',m);m.a+=''+qR(e);return m.a};q1.yW=function yW(a,b){q1.vW();var 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;B=a.e;o=a.d;e=a.a;if(B==0){switch(b){case 0:return '0';case 1:return '0.0';case 2:return '0.00';case 3:return '0.000';case 4:return P3;case 5:return '0.00000';case 6:return '0.000000';default:w=new W0.RU;b<0?(w.a+='0E+',w):(w.a+='0E',w);w.a+=-b;return w.a;}}t=o*10+1+7;u=WL(V0.mN,k3,5,t+1,15,1);c=t;if(o==1){h=e[0];if(h<0){H=NQ(V0.VQ(h),J4);do{p=H;H=WQ(H,10);u[--c]=48+pR(mR(p,eR(H,10)))&L1}while(SQ(H,0)!=0)}else{H=h;do{p=H;H=H/10|0;u[--c]=48+(p-H*10)&L1}while(H!=0)}}else{D=WL(V0.pN,S1,5,o,15,1);G=o;W0.XU(e,0,D,0,G);I:while(true){A=0;for(j=G-1;j>=0;j--){F=MQ(jR(A,32),NQ(V0.VQ(D[j]),J4));r=q1.wW(F);D[j]=pR(r);A=ZQ(pR(kR(r,32)))}s=pR(A);q=c;do{u[--c]=48+s%10&L1}while((s=s/10|0)!=0&&c!=0);d=9-q+c;for(i=0;i<d&&c>0;i++){u[--c]=48}l=G-1;for(;D[l]==0;l--){if(l==0){break I}}G=l+1}while(u[c]==48){++c}}n=B<0;g=t-c-b-1;if(b==0){n&&(u[--c]=45);return W0.DU(u,c,t-c)}if(b>0&&g>=-6){if(g>=0){k=c+g;for(m=t-1;m>=k;m--){u[m+1]=u[m]}u[++k]=46;n&&(u[--c]=45);return W0.DU(u,c,t-c+1)}for(l=2;l<-g+1;l++){u[--c]=48}u[--c]=46;u[--c]=48;n&&(u[--c]=45);return W0.DU(u,c,t-c)}C=c+1;f=t;v=new W0.SU;n&&(v.a+='-',v);if(f-C>=1){W0.KU(v,u[c]);v.a+='.';v.a+=W0.DU(u,c+1,t-c-1)}else{v.a+=W0.DU(u,c,t-c)}v.a+='E';g>0&&(v.a+='+',v);v.a+=''+g;return v.a};q1.zW=function zW(a,b,c,d,e,f){var g,h,i,j,k,l,m,n,o,p,q,r,s,t,u,v,w,A;q=WL(V0.pN,S1,5,d+1,15,1);r=WL(V0.pN,S1,5,f+1,15,1);s=f;i=QT(e[f-1]);if(i!=0){q1.oW(r,e,0,i);q1.oW(q,c,0,i)}else{W0.XU(c,0,q,0,d);W0.XU(e,0,r,0,f)}j=r[s-1];l=b-1;m=d;while(l>=0){k=0;if(q[m]==j){k=-1}else{t=MQ(jR(NQ(V0.VQ(q[m]),J4),32),NQ(V0.VQ(q[m-1]),J4));w=q1.CW(t,j);k=pR(w);v=pR(kR(w,32));if(k!=0){o=0;A=0;u=false;++k;do{--k;if(u){break}o=eR(NQ(V0.VQ(k),J4),NQ(V0.VQ(r[s-2]),J4));A=MQ(jR(V0.VQ(v),32),NQ(V0.VQ(q[m-2]),J4));p=MQ(NQ(V0.VQ(v),J4),NQ(V0.VQ(j),J4));QT(pR(lR(p,32)))<32?(u=true):(v=pR(p))}while($Q(rR(o,K4),rR(A,K4)))}}if(k!=0){g=q1.DW(q,m-s,r,s,k);if(g!=0){--k;h=0;for(n=0;n<s;n++){h=MQ(h,MQ(NQ(V0.VQ(q[m-s+n]),J4),NQ(V0.VQ(r[n]),J4)));q[m-s+n]=pR(h);h=lR(h,32)}}}a[l]=k;--m;--l}if(i!=0){q1.sW(r,s,q,0,i);return r}W0.XU(q,0,r,0,f);return q};q1.AW=function AW(a,b,c){var d,e,f,g,h,i,j,k,l,m,n,o,p;n=a.a;o=a.d;p=a.e;if(o==1){d=NQ(V0.VQ(n[0]),J4);e=NQ(V0.VQ(b),J4);f=WQ(d,e);j=dR(d,e);p!=c&&(f=fR(f));p<0&&(j=fR(j));return 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t=g1.dA;_.cBondQFRing=g1.eA;_.cBondQFRingSize=g1.fA;_.cBondQFRingSizeBits=g1.gA;_.cBondQFRingSizeShift=g1.hA;_.cBondQFRingState=g1.iA;_.cBondQFRingStateBits=g1.jA;_.cBondQFRingStateShift=g1.kA;_.cBondQFSimpleFeatures=g1.lA;_.cBondQFSingle=g1.mA;_.cBondQFTriple=g1.nA;_.cBondTypeCross=g1.oA;_.cBondTypeDeleted=g1.pA;_.cBondTypeDelocalized=g1.qA;_.cBondTypeDouble=g1.rA;_.cBondTypeDown=g1.sA;_.cBondTypeIncreaseOrder=g1.tA;_.cBondTypeMaskSimple=g1.uA;_.cBondTypeMaskStereo=g1.vA;_.cBondTypeMetalLigand=g1.wA;_.cBondTypeQuadruple=g1.xA;_.cBondTypeQuintuple=g1.yA;_.cBondTypeSingle=g1.zA;_.cBondTypeTriple=g1.AA;_.cBondTypeUp=g1.BA;_.cChiralityDiastereomers=g1.CA;_.cChiralityEpimers=g1.DA;_.cChiralityIsomerCountMask=g1.EA;_.cChiralityKnownEnantiomer=g1.FA;_.cChiralityMeso=g1.GA;_.cChiralityNotChiral=g1.HA;_.cChiralityRacemic=g1.IA;_.cChiralityUnknown=g1.JA;_.cChiralityUnknownEnantiomer=g1.KA;_.cCommonOxidationState=g1.LA;_.cDefaultAVBL=g1.MA;_.cDefaultAllowedPseudoAtoms=g1.NA;_.cDefaultAtomValence=g1.OA;_.cESRGroupBits=g1.PA;_.cESRMaxGroups=g1.QA;_.cESRTypeAbs=g1.RA;_.cESRTypeAnd=g1.SA;_.cESRTypeOr=g1.TA;_.cHelperAll=g1.UA;_.cHelperBitCIP=g1.VA;_.cHelperBitIncludeNitrogenParities=g1.WA;_.cHelperBitNeighbours=g1.XA;_.cHelperBitParities=g1.YA;_.cHelperBitRings=g1.ZA;_.cHelperBitRingsSimple=g1.$A;_.cHelperBitSymmetrySimple=g1._A;_.cHelperBitSymmetryStereoHeterotopicity=g1.aB;_.cHelperBitsStereo=g1.bB;_.cHelperCIP=g1.cB;_.cHelperNeighbours=g1.dB;_.cHelperNone=g1.eB;_.cHelperParities=g1.fB;_.cHelperRings=g1.gB;_.cHelperRingsSimple=g1.hB;_.cHelperSymmetrySimple=g1.iB;_.cHelperSymmetryStereoHeterotopicity=g1.jB;_.cMaxAtomicNo=g1.kB;_.cMaxConnAtoms=g1.lB;_.cMoleculeColorDefault=g1.mB;_.cMoleculeColorNeutral=g1.nB;_.cPseudoAtomA=g1.oB;_.cPseudoAtomAttachmentPoint=g1.pB;_.cPseudoAtomPolymer=g1.qB;_.cPseudoAtomR=g1.rB;_.cPseudoAtomX=g1.sB;_.cPseudoAtomsAGroups=g1.tB;_.cPseudoAtomsAll=g1.uB;_.cPseudoAtomsAminoAcids=g1.vB;_.cPseudoAtomsHydrogenIsotops=g1.wB;_.cPseudoAtomsRGroups=g1.xB;_.cRoundedMass=g1.yB;_.fromIDCode=g1.xC;_.fromMolfile=g1.AC;_.fromMolfileWithAtomMap=g1.BC;_.fromSmiles=g1.CC;_.getAngle=g1.LC;_.getAngleDif=g1.MC;_.getAtomicNoFromLabel=g1.jD;_.getDefaultAverageBondLength=g1.ND;_.isAtomicNoElectronegative=g1.TE;_.isAtomicNoElectropositive=g1.UE;_.setDefaultAverageBondLength=g1.pG;_=HR('OCL.Reaction');_.create=g1.bH;_.fromMolecules=g1.cH;_.fromRxn=g1.dH;_.fromSmiles=g1.eH;_=HR('OCL.RingCollection');_.MAX_SMALL_RING_SIZE=g1.EH;_.MODE_SMALL_AND_LARGE_RINGS=g1.FH;_.MODE_SMALL_AND_LARGE_RINGS_AND_AROMATICITY=g1.GH;_.MODE_SMALL_RINGS_AND_AROMATICITY=g1.HH;_.MODE_SMALL_RINGS_ONLY=g1.IH;_=HR('OCL.SDFileParser',g1.bI);_=HR('OCL.SSSearcher',g1.nI);_=HR('OCL.SSSearcherWithIndex',g1.uI);_.bitCount=g1.vI;_.getHexStringFromIndex=g1.xI;_.getIndexFromHexString=g1.yI;_.getKeyIDCode=g1.zI;_.getSimilarityAngleCosine=g1.BI;_.getSimilarityTanimoto=g1.CI;_=HR('OCL.SmilesParser',g1.HI);_=HR('OCL.Util',g1.OI);_.getHoseCodesFromDiastereotopicID=g1.QI;_=HR('java.io.Serializable');_.$isInstance=_R;W0.sS();_=HR('java.lang.Boolean');_.$isInstance=yS;_=HR('java.lang.CharSequence');_.$isInstance=BS;_=HR('java.lang.Cloneable');_.$isInstance=eT;_=HR('java.lang.Comparable');_.$isInstance=fT;_=HR('java.lang.Double');_.$isInstance=qT;_=HR('java.lang.Number');_.$isInstance=W0.hT;_=HR('java.lang.String');_.$isInstance=rU;_=HR('java.lang.Throwable');_.of=JJ;_=HR('javaemul.internal.HashCodes',Z0.y0);_.getIdentityHashCode=Z0.z0;_.getNextHash=Z0.A0;_.getObjectIdentityHashCode=Z0.B0;_=HR('javaemul.internal.JsUtils');_.toDoubleFromUnsignedInt=Z0.P0;var U0=(Y0.wK(),zK);var gwtOnLoad=gwtOnLoad=wR;uR(KR);xR('permProps',[[['locale','default'],['user.agent','safari']]]);$sendStats('moduleStartup', 'moduleEvalEnd');gwtOnLoad(__gwtModuleFunction.__errFn, __gwtModuleFunction.__moduleName, __gwtModuleFunction.__moduleBase, __gwtModuleFunction.__softPermutationId,__gwtModuleFunction.__computePropValue);$sendStats('moduleStartup', 'end');$gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps);
134
132
 
135
133
 
136
134
  // End GWT code
137
135
 
138
136
  var toReturn = $wnd["OCL"];
139
137
 
140
- toReturn.version = '8.7.1';
138
+ toReturn.version = '8.8.0';
141
139
 
142
140
  return toReturn;
143
141
  }