diff options
Diffstat (limited to 'public/jsme/A3D2B7C95C4FC47DB0996CBDF930EA17.cache.html')
| -rw-r--r-- | public/jsme/A3D2B7C95C4FC47DB0996CBDF930EA17.cache.html | 657 |
1 files changed, 0 insertions, 657 deletions
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e,f,g,j,h,n,o;f=100*d+c;h=(c-1)*(a.Z+a.T);g=(d-1)*(a.Z+a.T);1==c&&2<d&&(g-=2*a.Z);T(b,zE);a.pb?(f==a.d&&T(b,WB(zE)),vC(b,h,g,a.Z,a.Z),T(b,(GB(),LB)),fF(b,h,g,a.Z-1,a.Z-1)):f==a.d?uC(b,h+1,g+1,a.Z,a.Z,!1):uC(b,h,g,a.Z,a.Z,!0);if(!(1301==f&&!a.Fb||107==f&&!a.Db))if(201!=f||a.Pb)if(103!=f||a.kb)if(!(105==f&&!a.ub&&!a.r)&&(109!=f||a.Gb))if(c=~~(a.Z/4),3>d)switch(T(b,(GB(),NB)),f){case 101:T(b,QB);f=h+3;d=g+3;c=a.Z-6;e=a.Z-6;gF(b,!0);hF(b,iF(b,f,d,c,e));T(b,NB);f=h+3;d=g+3;c=a.Z- -6;e=a.Z-6;b.o&&(gF(b,!1),hF(b,iF(b,f,d,c,e)));jF(b,h+6,g+6,a.Z-12,a.Z-12,-35,-110);vC(b,h+9,g+9,2,4);vC(b,h+a.Z-10,g+9,2,4);0.04>Math.random()&&(T(b,OB),vC(b,h+10,g+18,4,4));0.96<Math.random()&&(T(b,QB),vC(b,h+a.Z-10,g+8,2,3));break;case 112:d=h+c;e=h+a.Z-c;j=h+~~(a.Z/2);U(b,d,g+a.Z-c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+a.Z-c);n=g+a.Z-c;f=~~(a.Z/24);U(b,j-f,n,j-2*f,n);U(b,j+f,n,j+2*f,n);T(b,RB);U(b,d,g+c,j,g+~~(a.Z/2));U(b,h+~~(a.Z/2),g+~~(a.Z/2),e,g+c);n=g+c;U(b,j-f,n,j-2*f,n);U(b,j+f, -n,j+2*f,n);T(b,NB);break;case 107:T(b,PB);vC(b,h+4,g+4,a.Z-8,a.Z-8);T(b,NB);fF(b,h+4,g+4,a.Z-8,a.Z-8);jF(b,h+6,g+6,a.Z-11,a.Z-12,-35,-110);vC(b,h+9,g+9,2,4);vC(b,h+a.Z-10,g+9,2,4);break;case 108:f=~~(a.Z/4);U(b,h+f,g+a.Z-f,h+a.Z-f,g+f);f=~~(a.Z/2)-f;d=g+~~(2*a.Z/3);h+=~~(a.Z/2);U(b,h,d,h+f,d);g+=~~(a.Z/3);a=h-f;U(b,a,g,h,g);h=~~((a+h)/2);g-=~~(f/2);U(b,h,g,h,g+f);break;case 113:a.Jb&&(f=~~(c/2),d=a.Z-2*c-2*f,c=h+f+c,e=g+(c-h),T(b,TB),fF(b,c,e,d,d),T(b,MB),j=h+~~(a.Z/2),a=g+~~(a.Z/2),n=c+d,o=g+f,g= -o+f,U(b,c,g,j,o),U(b,j,o,n,g),g=e+d+f,o=g+f,U(b,c,g,j,o),U(b,j,o,n,g),h+=f,n=h+f,g=e+d,U(b,n,e,h,a),U(b,h,a,n,g),h=c+d+f,n=h+f,U(b,h,e,n,a),U(b,n,a,h,g));break;case 110:kF(b,h,g,a.Z,!0);break;case 111:kF(b,h,g,a.Z,!1);break;case 109:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)+~~(c/2));U(b,h+a.Z-c,g+~~(a.Z/2),h+a.Z-~~(3*c/2),g+~~(a.Z/2)-~~(c/2));break;case 102:T(b,HB);vC(b,h+3,g+5,a.Z-7,a.Z-11);T(b,NB);fF(b,h+3,g+5,a.Z-7,a.Z-11);break;case 103:T(b,zE); -a.qb&&uC(b,h+1,g+1,a.Z,a.Z,!1);T(b,NB);lF(a,b,h,g,"NEW");break;case 106:T(b,OB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,NB);U(b,h+c,g+~~(a.Z/2),h+12,g+~~(a.Z/2));lF(a,b,h+6,g,sc);break;case 104:T(b,OB);U(b,h+7,g+7,h+a.Z-7,g+a.Z-7);U(b,h+8,g+7,h+a.Z-6,g+a.Z-7);U(b,h+7,g+a.Z-7,h+a.Z-7,g+7);U(b,h+8,g+a.Z-7,h+a.Z-6,g+7);T(b,NB);break;case 105:a.Ob?(T(b,SB),U(b,h+11,g+5,h+9,g+9),U(b,h+9,g+9,h+4,g+9),U(b,h+4,g+9,h+8,g+12),U(b, -h+8,g+12,h+6,g+18),U(b,h+6,g+18,h+11,g+15),U(b,h+12,g+5,h+14,g+9),U(b,h+14,g+9,h+19,g+9),U(b,h+19,g+9,h+15,g+12),U(b,h+15,g+12,h+17,g+18),U(b,h+17,g+18,h+12,g+15),T(b,NB)):lF(a,b,h,g,"123");break;case 114:T(b,UB);f=a.Z-8;d=h+~~((a.Z-f)/2);c=g+~~((a.Z-f)/2);vC(b,d,c,f,f);T(b,NB);mF(a,b,h,g,HB,"i");break;case 201:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)+2);U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+a.Z-c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)-2);break;case 202:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2)); -break;case 203:U(b,h+c,g+~~(a.Z/2)-2,h+a.Z-c,g+~~(a.Z/2)-2);U(b,h+c,g+~~(a.Z/2)+2,h+a.Z-c,g+~~(a.Z/2)+2);break;case 204:U(b,h+c,g+~~(a.Z/2),h+a.Z-c,g+~~(a.Z/2));U(b,h+c,g+~~(a.Z/2)-3,h+a.Z-c,g+~~(a.Z/2)-3);U(b,h+c,g+~~(a.Z/2)+3,h+a.Z-c,g+~~(a.Z/2)+3);break;case 205:U(b,h+~~(c/2),g+2*c+~~(c/3),h+3*~~(c/2),g+2*c-~~(c/3));U(b,h+3*~~(c/2),g+2*c-~~(c/3),h+5*~~(c/2),g+2*c+~~(c/3));U(b,h+5*~~(c/2),g+2*c+~~(c/3),h+7*~~(c/2),g+2*c-~~(c/3));break;case 206:nF(a,b,h,g+2,3);break;case 207:nF(a,b,h,g,4);break; -case 208:nF(a,b,h,g,5);break;case 209:nF(a,b,h,g,1);break;case 210:nF(a,b,h,g,6);break;case 211:nF(a,b,h,g,7);break;case 212:nF(a,b,h,g,8);break;case 213:lF(a,b,h,g,"FG"),a.G=new KC(h,g)}else d=3,301==f?d=3:401==f?d=4:501==f?d=5:601==f?d=8:701==f?d=9:801==f?d=10:901==f?d=11:1001==f?d=12:1101==f?d=7:1201==f?d=18:1301==f&&(d=19),(a.Sb||1201!=f)&&null!=DE[d]&&mF(a,b,h,g,BE[d],DE[d])} -function oF(a){var b,c,d;a.lb&&(null==a.K&&(a.K=l),d=a.J.b,c=a.D.c-a.Z,b=a.Z,T(d,zE),vC(d,0,0,c,b),a.pb?(T(d,(GB(),LB)),fF(d,-1,0,c,b-1)):(T(d,AE),U(d,0,0,c-1-2,0),T(d,WB(zE)),U(d,0,b-1,c-1,b-1),U(d,c-1,0,c-1,b-1)),pF(d,a.Y),T(d,(GB(),NB)),-1!=a.K.toLowerCase().indexOf(qe)&&T(d,OB),qF(d,a.K,10,15),rF(a.Vb,a.J,a.Z,a.D.b-a.Z))} -function sF(a){var b,c,d,e;if(a.mb){d=a.R.b;c=a.Z;b=a.D.b-2*a.Z-a.T;T(d,zE);vC(d,0,0,c,b);a.pb?(T(d,(GB(),LB)),U(d,0,b-1,c,b-1),e=tF*(a.Z+a.T)+2,U(d,0,e,c,e),U(d,0,e,0,b),U(d,a.Z-1,e,a.Z-1,b-a.Z)):(T(d,AE),U(d,0,0,0,b-1),U(d,0,tF*a.Z,b-1,tF*a.Z),T(d,WB(zE)),U(d,c-1,0,c-1,b-1-a.Z),U(d,0,b-1,c-1,b-1));for(b=3;b<=tF+2;++b)eF(a,d,1,b);rF(a.Vb,a.R,0,2*a.Z+a.T)}} -function uF(a){var b,c,d,e;if(a.nb){e=a.db.b;c=a.D.c-a.Z;b=a.D.b-3*a.Z-a.T;T(e,a.u);vC(e,0,0,c,b);d=a.eb?(RC(),UC):(RC(),WC);if((RC(),SC)==(RC(),SC))d==UC?e.b=l:e.b=Hg;d=new eB(a.fb);(e.o=d)&&d&&(e.c='stroke-width="'+d.f+fa);for(d=1;d<=a.vb;++d){var f=a.gb[d],g=e,j=void 0,h=void 0,n=void 0,o=void 0,r=void 0,q=n=void 0,u=void 0,v=void 0,D=void 0,E=D=r=o=void 0,J=void 0,Q=void 0,tb=o=v=r=j=void 0,Y=o=j=void 0,L=h=r=h=void 0,ea=D=Q=void 0,J=h=q=r=r=E=u=L=j=Y=Y=v=L=J=q=Y=L=u=ea=q=J=n=Q=o=v=v=E=J=void 0, -D=Q=1,n=2,ea=3;f.x&&($E(f),XE(f.o,1,f.o.vb,0),f.x=!1);n*=f.o.C;ea*=f.o.C;j=1;0.7>f.o.C&&(j=1.2);j=O(N(vF(13*f.o.C*j)));wF(f.o,j);f.o.B&&(T(g,(GB(),NB)),fF(g,0,0,f.o.D.c-1,f.o.D.b-1));if(0!=f.u){if(-1==f.k){o=O(N(Math.round(12*n)));for(j=1;j<=f.u;++j)0<f.e[j]&&7>f.e[j]&&(T(g,(xE(),EE)[f.e[j]]),h=g,r=Yt(f.K[j]-o/2),Y=Yt(f.N[j]-o/2),L=u=o,gF(h,!0),hF(h,iF(h,r,Y,u,L)));for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],0!=f.e[h]&&f.e[h]==f.e[o]&&(T(g,(xE(),EE)[f.e[h]]),J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J* -J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=3*ea*Q,J=3*ea*D,Y=y(M,s,-1,4,1),r=y(M,s,-1,4,1),Y[0]=Yt(f.K[h]+q),r[0]=Yt(f.N[h]-J),Y[1]=Yt(f.K[o]+q),r[1]=Yt(f.N[o]-J),Y[2]=Yt(f.K[o]-q),r[2]=Yt(f.N[o]+J),Y[3]=Yt(f.K[h]-q),r[3]=Yt(f.N[h]+J),o=g,h=Y,gF(o,!0),hF(o,xF(o,h,r,4,!0)))}for(j=1;j<=f.v;++j){T(g,(GB(),NB));h=f.I[j];o=f.J[j];1==f.k&&0!=f.e[h]&&f.e[h]==f.e[o]&&T(g,(xE(),EE)[f.e[h]]);if(3==f.C[j]||4==f.C[j])r=h,h=o,o=r;L=f.K[h];u=f.N[h];Y=f.K[o];r=f.N[o];if(1!=f.t[j]||0!=f.C[j])J=Y-L,Q=r-u,D=Math.sqrt(J*J+Q*Q), -1>D&&(D=1),Q/=D,D=J/D;switch(f.t[j]){case 2:10<=f.C[j]&&T(g,RB);q=n*Q;J=n*D;U(g,O(N(Math.round(L+q))),O(N(Math.round(u-J))),O(N(Math.round(Y+q))),O(N(Math.round(r-J))));U(g,O(N(Math.round(L-q))),O(N(Math.round(u+J))),O(N(Math.round(Y-q))),O(N(Math.round(r+J))));T(g,NB);break;case 3:o=O(N(Math.round(L)));h=O(N(Math.round(u)));Y=O(N(Math.round(Y)));r=O(N(Math.round(r)));U(g,o,h,Y,r);L=O(N(Math.round(ea*Q)));u=O(N(Math.round(ea*D)));U(g,o+L,h-u,Y+L,r-u);U(g,o-L,h+u,Y-L,r+u);break;case 9:case 0:for(h= -0;10>h;++h)v=L-(L-Y)/10*h,E=u-(u-r)/10*h,U(g,O(N(Math.round(v))),O(N(Math.round(E))),O(N(Math.round(v))),O(N(Math.round(E))));pF(g,f.o.n);o=yF(f.o.o);J=f.f[j];h=sb;null!=J&&(h=J);J=ZC(f.o.o,h);L=O(N(Math.round((L+Y)/2-J/2)));q=O(N(Math.round((u+r)/2+~~(o/2)-1)));T(g,RB);qF(g,h,L,q);T(g,NB);break;default:if(1==f.C[j]||3==f.C[j])q=ea*Q,J=ea*D,E=y(M,s,-1,3,1),v=y(M,s,-1,3,1),E[0]=O(N(Math.round(Y+q))),v[0]=O(N(Math.round(r-J))),E[1]=O(N(Math.round(L))),v[1]=O(N(Math.round(u))),E[2]=O(N(Math.round(Y- -q))),v[2]=O(N(Math.round(r+J))),o=g,h=E,r=v,gF(o,!0),hF(o,xF(o,h,r,3,!0));else if(2==f.C[j]||4==f.C[j]){q=ea*Q;J=ea*D;for(h=0;10>h;++h)v=L-(L-Y)/10*h,E=u-(u-r)/10*h,o=h/10,U(g,O(N(Math.round(v+q*o))),O(N(Math.round(E-J*o))),O(N(Math.round(v-q*o))),O(N(Math.round(E+J*o))))}else U(g,O(N(Math.round(L))),O(N(Math.round(u))),O(N(Math.round(Y))),O(N(Math.round(r))))}}D=y(YE,m,-1,f.u+1,1);Q=y(M,s,-1,f.u+1,1);for(j=1;j<=f.v;++j)h=f.I[j],o=f.J[j],n=f.K[h],r=f.K[o],++Q[h],++Q[o],D[h]=D[h]/Q[h]+r/Q[h],D[o]= -D[o]/Q[o]+n/Q[o];pF(g,f.o.n);o=yF(f.o.o);J=y(au,m,1,f.u+1,0);Y=y(M,s,-1,f.u+1,1);r=y(M,s,-1,f.u+1,1);n=y(zF,m,100,f.u+1,0);u=2;1!=f.o.C&&(u=O(N(vF(2*f.o.C))));for(j=1;j<=f.u;++j)h=AF(f,j),(null==h||1>h.length)&&(h=wa),3==f.c[j]&&0<f.A[j]&&0==f.B[j]?(J[j]=h,Y[j]=r[j]=ZC(f.o.o,h),n[j]=BF(f,u,j,Y[j],Y[j],o,!1)):(L=D[j]<f.K[j],E=!0,1<Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/3&&(E=!1),2<Q[j]&&(E=!1),1==Q[j]&&(0>=D[j]-f.K[j]?0-(D[j]-f.K[j]):D[j]-f.K[j])<25*f.o.C/10&&(L=!0),q=h,tb=l,f.o.Lb&& -0<f.y[j]&&(tb+=Yb,1<f.y[j]&&(tb+=f.y[j])),v=l,0!=f.B[j]&&(1<ik(f.B[j])&&(v+=ik(f.B[j])),0<f.B[j]?v+=xa:v+=Ba),L||!E?h=h+tb+v+l:h=v+tb+l+h,E||(q=h),J[j]=h,q=ZC(f.o.o,q),v=ZC(f.o.o,h),Y[j]=q,r[j]=v,v=n[j]=BF(f,u,j,q,v,o,L),L=v.d+u+1,q=v.e+o+u,T(g,f.o.u),-1==f.k&&0!=f.e[j]&&T(g,(xE(),EE)[f.e[j]]),vC(g,v.d,v.e,v.c,v.b),1==f.k?0!=f.e[j]?T(g,(xE(),EE)[f.e[j]]):T(g,(GB(),NB)):T(g,(xE(),BE)[f.c[j]]),qF(g,h,L,q));for(h=1;h<=f.z;++h)j=f.r[h][0],q=Y[j],v=r[j],L=O(N(vF(f.K[j]-q/2))),q=O(N(vF(f.N[j]+~~(o/2)-1))), -T(g,(GB(),RB)),qF(g,ba+f.r[h][1],L+v,q);if(0<f.E||0<f.F)if(T(g,104==f.o.d?(GB(),OB):(GB(),UB)),0<f.E&&106!=f.o.d&&(v=n[f.E],fF(g,v.d,v.e,v.c,v.b)),0<f.F&&(h=f.I[f.F],o=f.J[f.F],J=f.K[o]-f.K[h],Q=f.N[o]-f.N[h],D=Math.sqrt(J*J+Q*Q),1>D&&(D=1),Q/=D,D=J/D,q=(ea+1)*Q,J=(ea+1)*D,E=y(M,s,-1,5,1),v=y(M,s,-1,5,1),E[0]=O(N(vF(f.K[h]+q))),E[1]=O(N(vF(f.K[o]+q))),v[0]=O(N(vF(f.N[h]-J))),v[1]=O(N(vF(f.N[o]-J))),E[3]=O(N(vF(f.K[h]-q))),E[2]=O(N(vF(f.K[o]-q))),v[3]=O(N(vF(f.N[h]+J))),v[2]=O(N(vF(f.N[o]+J))),E[4]= -E[0],v[4]=v[0],106!=f.o.d&&(ea=g,j=E,Q=v,ea.o&&(gF(ea,!1),hF(ea,xF(ea,j,Q,5,!0)))),106==f.o.d&&CF(f,f.I[f.F],f.J[f.F]))){ea=0;for(j=1;j<=f.u;++j)0<f.b[j]&&++ea;if(ea>~~(f.u/2))for(j=1;j<=f.u;++j)0<f.b[j]?f.b[j]=0:f.b[j]=1;T(g,(GB(),OB));for(j=1;j<=f.u;++j)0<f.b[j]&&(v=n[j],fF(g,v.d,v.e,v.c,v.b))}}}a.A||(a.pb?(T(e,(GB(),LB)),U(e,c-1,0,c-1,b-1)):(T(e,WB(zE)),U(e,c-1,0,c-1,b-1),T(e,zE),U(e,c-2,0,c-2,b-1),T(e,AE),U(e,c-3,0,c-3,b-1)));a.Gb&&(d=~~((c-48)/2),T(e,(GB(),RB)),U(e,d,~~(b/2),d+48,~~(b/2)),U(e, -d+48,~~(b/2),d+48-6,~~(b/2)+6),U(e,d+48,~~(b/2),d+48-6,~~(b/2)-6));a.A&&(a.U=new iC(Zb,0,13),a.X=new YC(a.U),null!=a.cb&&(d=ZC(a.X,a.cb),c=O(N(Math.round((c-d)/2))),b-=13,T(e,(GB(),NB)),pF(e,a.U),qF(e,a.cb,c,b)));rF(a.Vb,a.db,a.Z,2*a.Z+a.T)}} -function nF(a,b,c,d,e){var f,g,j,h,n;f=~~(a.Z/4);g=!1;h=y(M,s,-1,9,1);n=y(M,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]=Yt(c+a*Math.sin(j)),n[f]=Yt(d+a*Math.cos(j));f=e+1;b.o&&(gF(b,!1),hF(b,xF(b,h,n,f,2<f)));if(g){for(f=0;f<=e;++f)j=6.283185307179586/e*(f-0.5),h[f]=Yt(c+(a-3)*Math.sin(j)),n[f]=Yt(d+(a-3)*Math.cos(j));U(b,h[0],n[0],h[1],n[1]);U(b,h[2],n[2],h[3],n[3]);U(b,h[4],n[4],h[5],n[5])}} -function DF(a){var b,c,d;if(a.ob){d=a.Rb.b;b=a.D.c;c=2*a.Z+a.T;T(d,zE);vC(d,0,0,b,c);a.pb?(T(d,(GB(),LB)),c=14*(a.Z+a.T),fF(d,c,0,b-c-1,2*a.Z+a.T-1)):(T(d,WB(zE)),U(d,b-1,0,b-1,c-1),U(d,0,c-1,b-1-2,c-1),T(d,AE),U(d,0,0,b-1,0));c=a.d;233<=a.d&&262>=a.d&&(a.d=213);for(b=1;14>=b;++b)eF(a,d,b,1),eF(a,d,b,2);a.d=c;rF(a.Vb,a.Rb,0,0)}} -function kF(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);U(a,j,q,f,h);U(a,g,q,f,h);j=~~(n/3);U(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);jF(a,b,c+o-j,f,d-4-j-1,e,h)} -function EF(a,b,c){var d,e,f,g,j,h;FF(a,c);if(0==b.indexOf("$RXN")){a.Gb=!0;a.kb=!0;j=GF(b);b=new dE(b,j,!0);e=l;for(d=1;5>=d;++d)e=HF(b,j);d=IF(JD(to(e.substr(0,3)),10)).b;g=IF(JD(to(e.substr(3,3)),10)).b;HF(b,j);for(e=1;e<=d+g;++e){for(f=l;!(h=HF(b,j),null==h||H(h,"$MOL"));)f+=h+j;a.gb[++a.vb]=new JF(a,f)}XE(a,1,d,1);XE(a,d+1,d+g,3)}else{a.Gb=!1;a.$=new JF(a,b);if(!a.$||0==a.$.u)return a.lb=!0,a.K="ERROR - problems in reading/processing MOL input",rE(a),!1;null!=a.j&&a.$&&KF(a.$,a.j,!0);null!=a.k&& -a.$&&KF(a.$,a.k,!1);j=LF(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 MF(a,a.$,e)}a.f=1;a.$=a.gb[a.f];XE(a,1,j,0)}c&&rE(a);return!0}function ds(a,b){a.lb=!0;a.K=b}function wF(a,b){100>b&&(!GE[b]&&(GE[b]=new iC(Zb,0,b)),!IE[b]&&Vt(IE,b,new YC(GE[b])),a.n=GE[b],a.o=IE[b])} -function hs(a,b){var c,d;if(0==b)return!1;UE(a);c=a.d;a.d=b;if(300>=b)switch(a.ob=!0,a.mb=!0,b){case 102:bF(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;NF(a,OF(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 vw("Cannot redo. Index is out of range.");if(!d.b.d)throw new vw(bc); -d.b=d.b.d;NF(a,d.b.b);a.nb=!0;break;case 152:a.d=c;d=a.Ib;d.b<d.d-1?(++d.b,d=nv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(ds(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=PF(d),QF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 151:a.d=c;d=a.Ib;0<d.b?(--d.b,d=nv(d,d.b)):d=null;null==d?(a.lb=!0,a.K=lc):(ds(a,hc+(a.Ib.b+1)+ca+a.Ib.d),d=PF(d),QF(a,d,!1,!0),null!=a.tb&&fE(a.tb,null));break;case 101:a.Mb&&RF(a.Mb);a.Mb=new SF(1,a);a.d=c;break;case 107:!a.Eb?a.Eb=new TF(a):a.Eb.hc.d.hb?UF(a.Eb.hc.d):VF(a.Eb);break;case 114:a.c&& -RF(a.c);a.c=new SF(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,WF(a.$),a.d=c);a.z=1;break;case 109:a.d=c;d=XF(a.$);if(2==d){a.lb=!0;a.K="Copying the agent not possible !";break}d=y(YE,m,-1,4,1);ZE(a.$,d);a.nb=!0;a.$=new ME(a.$);d=Yt(~~((a.D.c-a.Z)/2)-d[0]);for(c=1;c<=a.$.u;++c)a.$.K[c]+=2*d;YF(a.$);a.gb[++a.vb]=a.$;a.f=a.vb;break;case 104:0<a.$.E?(a.nb=!0,ZF(a.$,a.$.E),a.$.E=0,VE(a)):0<a.$.F&&(a.nb=!0,$F(a.$,a.$.F),a.$.F=0,VE(a));aG(a.$);break;case 213:a.d= -c;if(!a.F){var e,f,g,j;j=new OC;for(d=a.H,e=0,f=d.length;e<f;++e)c=d[e],g=new HC(c),NC(j,g),g.d=c,$A(g.e,a);Xz(a,j);a.F=j}bG(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&&(RF(a.p),a.p=null);0==a.$.E&&(a.p=new SF(2,a));a.e=18;break;case 1301:a.e=19;break;case 1302:a.e= -20;break;case 1303:a.e=21;break;case 1304:a.e=22}0<a.$.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,VE(a)),18==a.e&&(d=Fo((es(),fs).hc.b.pb,jh),cG(a.$,a.$.E,d),VE(a)),aG(a.$))}rE(a);return!0} -function Ar(a){var b,c,d;d=QE(a);c=l;if(a.Gb){var e,f,g;g=Pt([4,a.vb+1]);for(f=1;3>=f;++f){e=0;for(b=1;b<=a.vb;++b)XF(a.gb[b])==f&&(g[f][++e]=b);g[f][0]=e}c=c+"$RXN\n\n\nJME Molecular Editor\n"+(dG(g[1][0],3)+dG(g[3][0],3)+aa);for(b=1;b<=g[1][0];++b)c+=ma+eG(a.gb[g[1][b]],d);for(b=1;b<=g[3][0];++b)c+=ma+eG(a.gb[g[3][b]],d)}else 1<a.vb&&(a.$=new fG(a,a.gb,a.vb)),c=eG(a.$,d),1<a.vb&&(a.$=a.gb[a.f]);return c} -function gG(a,b,c,d){var e;e=c;var f=d,g,j;(g=hG(b),j=0!=(b.f&2),g||j)?(g=a.Gb?(!a.x&&(a.x=dF(a,!0)),a.x):(!a.w&&(a.w=dF(a,!1)),a.w),bG(g.b,a,e,f),e=!0):e=!1;if(e)return!0;if(a.A)return!1;e=!0;a.lb=!1;a.Tb=c-a.Z;a.Ub=d-(2*a.Z+a.T);a.lb=!0;a.K=l;a.hb=iG(b);a.ib=!1;if(c<a.Z||d<2*a.Z+a.T){e=0;for(b=1;14>=b;++b)if(c<b*(a.Z+a.T)){e=b;break}c=0;for(b=1;b<=tF+2;++b)if(d<b*(a.Z+a.T)){c=b;break}if(0==e||0==c)return!1;d=100*c+e;if(112==d)return a.Nb=!0,a.lb=!0,a.K="Next ring will be added as spiro",rE(a),!0; -if(113==d)if(a.Jb)a.lb=!0,a.K="Move one atom",rE(a);else return!0;if(!a.Sb&&1201==d||!a.Db&&107==d||!a.Pb&&201==d||!a.kb&&103==d||!a.ub&&!a.r&&105==d||!a.Gb&&109==d||214==d)return!1;e=hs(a,d)}else{if(d>a.D.b-a.Z-1)return!1;a.ib=!0;c-=a.Z;d-=2*a.Z+a.T;if(0<a.$.E)if(104==a.d)ZF(a.$,a.$.E),a.$.E=0,VE(a);else{if(106==a.d)return!0;if(108==a.d)jG(a.$,a.$.E,0),VE(a);else if(157==a.d)jG(a.$,a.$.E,1),VE(a);else if(158==a.d)jG(a.$,a.$.E,-1),VE(a);else if(202==a.d||203==a.d||204==a.d||201==a.d||205==a.d)a.P= -1,W(a.$,0),a.$.G=a.$.E,205==a.d?(a.$.w=1,a.$.j[1]=a.$.u,a.$.j[0]=a.$.E,a.$.F=0):VE(a);else if(206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(230==a.d)a.P=3,VE(a);else if(233<=a.d&&262>a.d)lG(a.$,!1),VE(a),a.P=3;else if(107==a.d){if(a.Eb.c)return!0;cG(a.$,a.$.E,Fo(a.Eb.f.hc.b.pb,jh));a.$.n=!0;VE(a)}else if(105==a.d)mG(a.$),VE(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=Fo((es(),fs).hc.b.pb,jh),1>d.length&&(d=Pc),cG(a.$,a.$.E, -d)),VE(a)}else e=!1}else if(0<a.$.E&&206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(0<a.$.F)if(104==a.d)$F(a.$,a.$.F),a.$.F=0,VE(a);else if(106==a.d){d=a.$;c=a.$.F;if(0<d.b[d.I[c]]&&0<d.b[d.J[c]])ds(d.o,"Removal of substituent not possible.");else for(;;){c=0;for(b=d.u;1<=b;--b)0<d.b[b]&&b>c&&(c=b);if(0==c)break;ZF(d,c);d.b[c]=0}a.$.F=0;VE(a)}else if(201==a.d)nG(a.$,a.$.F),VE(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),VE(a),a.$.C[a.$.F]= -0;else if(203==a.d)a.$.t[a.$.F]=2,a.$.C[a.$.F]=0,VE(a);else if(204==a.d)a.$.t[a.$.F]=3,a.$.C[a.$.F]=0,VE(a);else if(206<=a.d&&229>=a.d)a.P=2,kG(a.$),VE(a);else if(107==a.d){if(!a.Eb.c)return!0;d=Fo(a.Eb.f.hc.b.pb,jh);a.$.t[a.$.F]=9;a.$.f[a.$.F]=d;VE(a)}else 105==a.d?(a.lb=!0,a.K="Only atoms may be marked !"):e=!1;else if(0==a.vb||a.qb){if(201>=a.d)return!1;++a.vb;a.f=a.vb;a.gb[a.vb]=new cF(a);a.$=a.gb[a.vb];a.qb=!1;202<=a.d&&204>=a.d||205==a.d?(oG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E= -1,a.$.G=1,a.P=1,W(a.$,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.$.P=d,a.P=2,kG(a.$)):300<a.d?(oG(a.$),a.$.c[1]=a.e,a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,18==a.e&&(d=Fo((es(),fs).hc.b.pb,jh),1>d.length&&(d=Pc),cG(a.$,1,d))):230==a.d?pG(a,null,!0):233<=a.d&&262>a.d?(oG(a.$),a.$.v=0,a.$.A[1]=0,a.$.K[1]=c,a.$.N[1]=d,a.$.E=1,lG(a.$,!0)):vD();VE(a)}else e=!1;e&&(aG(a.$),a.mb=!1,a.ob=!1,a.nb=!0,rE(a))}return e} -function qG(a,b,c,d){var e,f;if(a.A||!a.ib||hG(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.$;e=c;f=d;var g,j,h,n,o,r,q;b.E=0;b.K[0]=e;b.N[0]=f;g=rG(b,0);if(0<g&&205!=b.o.d)b.E=g,g!=b.G?(b.K[b.u]=b.K[g],b.N[b.u]=b.N[g]):(b.K[b.u]=b.M,b.N[b.u]=b.P);else if(205==b.o.d){b.F=0;g=b.j[b.w];n=b.j[b.w-1];j=b.K[g]-b.K[n];h=b.N[g]-b.N[n];g=Math.sqrt(j*j+h*h);1>g&&(g=1);h/=g;j/=g;o=g/2/Math.tan(0.5235987755982988);r=e-b.K[n];q=f-b.N[n];n=-g/2+r*j+ 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if(113==a.d&&0<a.$.E)a.jb||(a.jb= -!0),b=a.$,0<b.E&&(e=b.E,b.K[e]=c,b.N[e]=d);else if(iG(b)||hG(b))TE(a.$,e),a.P=5;else if(0==a.$.E&&0==a.$.F){5!=a.P&&(e=f=0);b=a.$;for(g=1;g<=b.u;++g)b.K[g]+=e,b.N[g]+=f;h=y(YE,m,-1,4,1);ZE(b,h);g=h[0];h=h[1];if(!(0<g&&g<b.o.D.c-b.o.Z&&0<h&&h<b.o.D.b-3*b.o.Z))for(g=1;g<=b.u;++g)b.K[g]-=e,b.N[g]-=f;a.P=5}a.E=!1;UE(a);a.nb=!0;rE(a);a.Tb=c;a.Ub=d;return!0} -function sG(a,b,c,d){var e,f,g;if(!(a.A&&null==a.sb||hG(b))){c-=a.Z;d-=2*a.Z;g=!1;f=0;b=1;a:for(;b<=a.vb;++b){e=a.gb[b];for(var j=c,h=d,n=void 0,o=void 0,r=void 0,q=void 0,u=void 0,n=void 0,r=0,u=((xE(),FE)?350:170)+1,q=1;q<=e.v;++q)n=j-e.L[q],o=h-e.O[q],n=n*n+o*o,n<u&&(u=n,r=q);r*=-1;for(q=1;q<=e.u;++q)n=j-e.K[q],o=h-e.N[q],n=n*n+o*o,n<u&&(u=n,r=q);e=r;if(0!=e){a.gb[b].E=0<e?e:0;a.gb[b].F=0>e?-e:0;f=b;g=!0;tG(a,a.gb[b].E);113==a.d&&0>e&&(g=!1,a.gb[b].F=0);break a}else if(tG(a,0),0<a.gb[b].E||0<a.gb[b].F)a.gb[b].E= -0,a.gb[b].F=0,g=!0}if(g){for(b=a.f+1;b<=a.vb;++b)a.gb[b].E=0,a.gb[b].F=0;a.E=!1;UE(a);a.nb=!0;rE(a)}!a.A&&0!=f&&f!=a.f&&(a.f=f,a.$=a.gb[a.f])}} -function uG(a){if(a.A)return!0;a.jb&&(a.jb=!1,VE(a));a.lb=!1;a.Q=th;if(1==a.P){if(205==a.d){var b=a.$,c,d;b.D&&(c=rG(b,b.u),6>b.A[c]&&(vG(b),d=b.j[b.w-1],b.I[b.v]=c,b.J[b.v]=d,b.H[c][++b.A[c]]=d,b.H[d][++b.A[d]]=c),ZF(b,b.u));b.D=!1;VE(a)}else a:{var b=a.$,e,f;c=rG(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):ds(b.o,"Maximum allowed bond order is 3 !");break a}6==b.A[c]?(--b.v,--b.A[b.G],ds(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(vF((b.K[b.G]+b.K[c])/2))),b.O[b.v]=O(N(vF((b.N[b.G]+b.N[c])/2))))}}aF(a.$);a.s&&(b=a._,b.b!=b.c&&b.b.c!=b.c&&(c=b.b.d,OF(b),b.b.d=c),VE(a),a.s=!1)}else 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b,c,d,e;b=TA(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.Ue(a.db,d,c),a.A&&e&&XE(a,1,a.vb,0),uF(a),a.A||(a.Rb=a.Ue(a.Rb,b.c,2*a.Z+a.T),DF(a),c=b.b-2*a.Z+a.T,1>c&&(c=1),a.R=a.Ue(a.R,a.Z,c),sF(a),a.J=a.Ue(a.J,d,a.Z),oF(a))):(uF(a),a.A||(oF(a),a.E&&(DF(a),sF(a)),a.E=!0));a.mb=!0;a.ob=!0;a.nb=!0;a.lb=!0} -function AG(a,b){var c,d,e;e=l;for(d=1;d<=a.vb;++d){if(0<b&&(c=XF(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=AF(c,h);c.o.N&&0<c.y[h]&&(j+=Yb,1<c.y[h]&&(j+=c.y[h]));0!=c.B[h]&&(0<c.B[h]?j+=xa:j+=Ba,1<ik(c.B[h])&&(j+=ik(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+BG(0.055999999999999994*c.K[h],0,2)+ba+BG(0.055999999999999994*-c.N[h], 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if(258==a.o.d)W(a,0),a.c[a.u]=4, -c=1;else if(259==a.o.d)W(a,0),a.c[a.u]=5,c=1;else if(246==a.o.d)W(a,0),a.E=a.u,W(a,0),c=2;else if(247==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),c=3;else if(248==a.o.d)W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(a,0),a.E=a.u,W(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;W(a,0);e=a.K[a.u];g=a.N[a.u];ZF(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)oG(a),a.c[a.u]=o.c[h],a.B[a.u]=o.B[h], 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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 kG(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])LI(a,j,f,h);else if(!a.o.hb&&!a.o.Nb)n=a.E,W(a,0),a.E=a.u,LI(a,j,f,h);else{a.o.Nb=!1;if(209==a.o.d||221==a.o.d||223==a.o.d){ds(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[II(a,a.E,a.H[a.E][d])],2<d||1!=b){ds(a.o,"ERROR - spiro ring not possible here !");a.o.P=9;return}b=y(YE,m,-1,2,1);JI(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)oG(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)oG(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)oG(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)vG(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[II(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[II(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(M,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(vF((a.K[b]+a.K[e])/2))),a.O[c]=O(N(vF((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;vG(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(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/ -2)));a.O[a.v]=O(N(vF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))}else 0<h[b]?(vG(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(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(vF((a.N[a.I[a.v]]+a.N[a.J[a.v]])/2)))):0<h[e]&&(vG(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(vF((a.K[a.I[a.v]]+a.K[a.J[a.v]])/2))),a.O[a.v]=O(N(vF((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]&&(ZF(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&&KI(a,j);-1<n&&(a.E=n)} -function LI(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)oG(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 KI(a,b){var c,d;0==b&&(b=a.u);for(c=a.u;c>a.u-b;--c)d=rG(a,c),0!=d&&(a.K[c]+=6,a.N[c]+=6)} -function II(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 MI(a,b,c){var d,e,f,g;e=th;for(f=g=0;;){++g;for(d=1;d<=a.u;++d)if(Gu(c[d])){e=c[d];break}for(d=1;d<=a.u;++d)Gu(c[d])&&!uu(c[d],e)&&(e=c[d]);for(d=1;d<=a.u;++d)Au(c[d],e)&&(b[d]=g,c[d]=th,++f);if(f==a.u)break}return g==a.u} -function $E(a){var b,c,d;b=y(YE,m,-1,4,1);d=c=0;a.o&&a.o.D&&0<a.o.D.c&&(c=a.o.D.c-a.o.Z,d=a.o.D.b-3*a.o.Z);if(0>=c||0>=d)a.x=!0;else{ZE(a,b);c=~~(c/2)-O(N(Math.round(b[0])));d=~~(d/2)-O(N(Math.round(b[1])));if(!a.o.rb)for(b=1;b<=a.u;++b)a.K[b]+=c,a.N[b]+=d;aF(a)}} -function ZE(a,b){var c,d,e,f,g;f=9999;d=-9999;g=9999;e=-9999;for(c=1;c<=a.u;++c)a.K[c]<f&&(f=a.K[c]),a.K[c]>d&&(d=a.K[c]),a.N[c]<g&&(g=a.N[c]),a.N[c]>e&&(e=a.N[c]);b[0]=f+(d-f)/2;b[1]=g+(e-g)/2;b[2]=d-f;b[3]=e-g;25>b[2]&&(b[2]=25);25>b[3]&&(b[3]=25)} -function jG(a,b,c){var d;if(1==c)++a.B[b];else if(-1==c)--a.B[b];else switch(d=NI(a,b),-1==d&&0==c&&(0==a.B[b]?a.B[b]=1:1==a.B[b]?a.B[b]=-1:-1==a.B[b]&&(a.B[b]=0)),a.c[b]){case 2:2<d&&ds(a.o,"Charge change not possible on this boron !");0==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0);break;case 3:3<d?ds(a.o,"Charge change not possible on this carbon !"):4>d&&(0==a.B[b]?a.B[b]=-1:-1==a.B[b]?a.B[b]=1:1==a.B[b]&&(a.B[b]=0));break;case 4:case 7:3<d?ds(a.o,"Charge change not possible on multibonded N or P !"): -3==d&&0==a.B[b]?a.B[b]=1:3==d&&1==a.B[b]?a.B[b]=0:3>d&&0==a.B[b]?a.B[b]=1:3>d&&1==a.B[b]?a.B[b]=-1:3>d&&-1==a.B[b]&&(a.B[b]=0);break;case 5:case 8:case 13:2<d?ds(a.o,"Charge change not possible on multibonded O or S !"):2==d&&0==a.B[b]?a.B[b]=1:2==d&&1==a.B[b]?a.B[b]=0:2>d&&0==a.B[b]?a.B[b]=-1:2>d&&-1==a.B[b]?a.B[b]=1:2>d&&1==a.B[b]&&(a.B[b]=0);break;case 9:case 10:case 11:case 12:0==d&&0==a.B[b]?a.B[b]=-1:0==d&&-1==a.B[b]?a.B[b]=0:ds(a.o,"Charge change not possible on the halogen !");break;case 18:ds(a.o, -"Use X button to change charge on the X atom !")}} -function LF(a,b){var c,d,e,f,g;f=0;g=!1;for(a.b=y(M,s,-1,a.u+1,1);;){for(e=1;e<=a.u;++e)if(0==a.b[e]){a.b[e]=++f;g=!0;break}if(!g)break;for(;g;){g=!1;for(e=1;e<=a.v;++e)c=a.I[e],d=a.J[e],0<a.b[c]&&0==a.b[d]?(a.b[d]=f,g=!0):0<a.b[d]&&0==a.b[c]&&(a.b[c]=f,g=!0)}}if(2>f||!b)return f;g=y(M,s,-1,f+1,1);for(c=1;c<=a.u;++c)++g[a.b[c]];e=0;for(c=d=1;c<=f;++c)g[c]>e&&(e=g[c],d=c);for(c=a.u;1<=c;--c)a.b[c]!=d&&ZF(a,c);$E(a);ds(a.o,"Smaller part(s) removed !");return 1} -function rG(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 wG(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];aG(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),aG(a));4==a.t[d]&&(a.t[d]=1)}} -function HI(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 YF(a){var b;OI(a);b=a.t.length;a.L=y(M,s,-1,b,1);a.O=y(M,s,-1,b,1);aF(a);aG(a)} -function oG(a){var b,c;++a.u;a.u>a.c.length-1&&(c=a.c.length+10,b=y(M,s,-1,c,1),bI(a.c,b,a.c.length),a.c=b,b=y(M,s,-1,c,1),bI(a.B,b,a.B.length),a.B=b,b=y(M,s,-1,c,1),bI(a.y,b,a.y.length),a.y=b,b=y(M,s,-1,c,1),bI(a.e,b,a.e.length),a.e=b,b=y(au,m,1,c,0),bI(a.d,b,a.d.length),a.d=b,b=y(au,m,1,c,0),bI(a.p,b,a.p.length),a.p=b,b=y(YE,m,-1,c,1),bI(a.K,b,a.K.length),a.K=b,b=y(YE,m,-1,c,1),bI(a.N,b,a.N.length),a.N=b,b=Pt([c,7]),bI(a.H,b,a.H.length),a.H=b,c=y(M,s,-1,c,1),bI(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 BF(a,b,c,d,e,f,g){var j;j=O(N(vF(a.K[c]-d/2)));g||(j-=e-d);a=O(N(vF(a.N[c]-~~(f/2))));return new FA(j-1-b,a-b,e+1+2*b,f+2*b)} -function vG(a){var b,c;++a.v;a.v>a.t.length-1&&(b=a.t.length+10,c=y(M,s,-1,b,1),bI(a.I,c,a.I.length),a.I=c,c=y(M,s,-1,b,1),bI(a.J,c,a.J.length),a.J=c,c=y(M,s,-1,b,1),bI(a.t,c,a.t.length),a.t=c,c=y(M,s,-1,b,1),bI(a.C,c,a.C.length),a.C=c,c=y(M,s,-1,b,1),bI(a.L,c,a.L.length),a.L=c,c=y(M,s,-1,b,1),bI(a.O,c,a.O.length),a.O=c,b=y(au,m,1,b,0),bI(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 eG(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+=(xE(),aa);j+="JME 2013-10-12 "+new pI+"\n \n";j+=dG(a.u,3)+dG(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+=BG(0.055999999999999994*(a.K[e]-c),10,4)+BG(0.055999999999999994*(g-a.N[e]),10,4)+BG(0,10,4);h=AF(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"+dG(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+=dG(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:PI(a,e)&&(g=2),c=dG(a.I[e],3)+dG(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=dG(a.J[e],3)+dG(a.I[e],3)),1==a.t[e]&&4==a.C[e]&&(d=6,c=dG(a.J[e],3)+dG(a.I[e],3)),j+=c+dG(g,3)+dG(d,3)+" 0 0 0\n"; -for(e=1;e<=a.u;++e)0!=a.B[e]&&(j+="M CHG 1"+dG(e,4)+dG(a.B[e],4)+aa);return j+"M END\n"} -function DG(a){var b,c,d,e,f,g,j,h,n,o,r,q,u,v,D,E,J,Q,tb,Y,L,ea,Nc,ug,zb,Ud,Vd,Wd,$a,Oc;r=y(M,s,-1,a.u+10,1);q=y(M,s,-1,a.u+10,1);n=y(M,s,-1,a.u+1,1);o=y(M,s,-1,7,1);zb=y(M,s,-1,a.u+1,1);v=y(QI,m,-1,a.u+1,2);D=y(QI,m,-1,a.v+1,2);ea=0;if(0==a.u)return l;LF(a,!0);ug=!0;for(h=1;h<=a.v;++h)if(9==a.t[h]){ug=!1;break}if(a.o.t&&ug){RI(a);wG(a);SI(a,D);TI(a,v,D);var Jb,Ad,tf,fc,Ie,Bd,Cd,ib,VJ,be,w,Aa,mn,nn,wt,zf,Qa,on,pn,Rc,qn;Jb=y(M,s,-1,a.u+1,1);Ad=y(M,s,-1,a.u+1,1);ib=y(UI,m,-1,a.u+1,3);var xt=a.u,rn, -Jh,yt,Gg,Uj,Pe,Af;Uj=y(UI,m,-1,xt+2,3);Pe=y(M,s,-1,100,1);Af=5;Gg=0;Pe[0]=3;Uj[1]=vh;Uj[2]=wh;yt=2;if(!(3>xt))for(;Af<Pe[Gg]*Pe[Gg];){Jh=0;for(rn=!0;rn&&Jh<=Gg&&Af>=Pe[Jh]*Pe[Jh];)0==Af%Pe[Jh]?rn=!1:++Jh;if(rn){Uj[++yt]=Du(Af);if(yt>=xt)break;Gg<Pe.length-1&&(++Gg,Pe[Gg]=Af)}Af+=2}for(w=1;w<=a.u;++w){for(Aa=pn=1;Aa<=a.v;++Aa)(a.I[Aa]==w||a.J[Aa]==w)&&(pn*=a.i[Aa]);on=a.c[w];18==on&&(qn=a.p[w],Bd=qn.charCodeAt(0)-65+1,Cd=0,1<qn.length&&(Cd=qn.charCodeAt(1)-97),0>Bd&&(Bd=0),0>Cd&&(Cd=0),on=28*Bd+Cd); -zf=0;-2>a.B[w]?zf=1:-2==a.B[w]?zf=2:-1==a.B[w]?zf=3:1==a.B[w]?zf=4:2==a.B[w]?zf=5:2<a.B[w]&&(zf=6);Rc=1;ib[w]=Du(pn);Rc*=126;ib[w]=yu(ib[w],Du(a.y[w]*Rc));Rc*=7;ib[w]=yu(ib[w],Du(zf*Rc));Rc*=7;ib[w]=yu(ib[w],Du(on*Rc));Rc*=783;ib[w]=yu(ib[w],Du(a.A[w]*Rc))}for(Ie=0;!MI(a,Jb,ib);){wt=!1;for(w=1;w<=a.u;++w)Jb[w]!=Ad[w]&&(Ad[w]=Jb[w],wt=!0);if(wt){for(w=1;w<=a.u;++w){ib[w]=uh;for(Aa=1;Aa<=a.A[w];++Aa)ib[w]=Hu(ib[w],Uj[Jb[a.H[w][Aa]]])}Ie=0}else if(0<Ie){for(w=1;w<=a.u;++w)ib[w]=uh;w=1;a:for(;w<=a.u- -1;++w)for(Aa=w+1;Aa<=a.u;++Aa)if(Jb[w]==Jb[Aa]){ib[w]=vh;break a}}else{for(w=1;w<=a.u;++w){ib[w]=uh;for(Aa=1;Aa<=a.A[w];++Aa)tf=a.H[w][Aa],ib[w]=Hu(ib[w],Du(a.c[tf]*a.i[II(a,w,tf)]))}Ie=1}MI(a,Jb,ib);for(w=1;w<=a.u;++w)ib[w]=Du(Ad[w]*a.u+Jb[w])}for(w=1;w<=a.u;++w)Ad[w]=Jb[w];for(Qa=1;Qa<=a.u;++Qa)for(w=1;w<=a.u;++w)if(Ad[w]==Qa){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[Qa];a.B[w]=a.B[Qa];a.K[w]=a.K[Qa];a.N[w]=a.N[Qa];a.A[w]=a.A[Qa];a.c[Qa]=a.c[0];a.B[Qa]=a.B[0]; -a.K[Qa]=a.K[0];a.N[Qa]=a.N[0];a.A[Qa]=a.A[0];Ad[w]=Ad[Qa];Ad[Qa]=Qa;a.p[0]=a.p[w];a.p[w]=a.p[Qa];a.p[Qa]=a.p[0];a.e[0]=a.e[w];a.e[w]=a.e[Qa];a.e[Qa]=a.e[0];a.d[0]=a.d[w];a.d[w]=a.d[Qa];a.d[Qa]=a.d[0];a.y[0]=a.y[w];a.y[w]=a.y[Qa];a.y[Qa]=a.y[0];break}for(w=1;w<=a.z;++w)a.r[w][0]=Jb[a.r[w][0]];for(w=1;w<=a.v;++w)a.I[w]=Jb[a.I[w]],a.J[w]=Jb[a.J[w]],a.I[w]>a.J[w]&&(be=a.I[w],a.I[w]=a.J[w],a.J[w]=be,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){nn=mn= -a.u;fc=0;for(Aa=w;Aa<=a.v;++Aa)a.I[Aa]<mn?(mn=a.I[Aa],nn=a.J[Aa],fc=Aa):a.I[Aa]==mn&&a.J[Aa]<nn&&(nn=a.J[Aa],fc=Aa);be=a.I[w];a.I[w]=a.I[fc];a.I[fc]=be;be=a.J[w];a.J[w]=a.J[fc];a.J[fc]=be;be=a.t[w];a.t[w]=a.t[fc];a.t[fc]=be;be=a.C[w];a.C[w]=a.C[fc];a.C[fc]=be;VJ=a.f[w];a.f[w]=a.f[fc];a.f[fc]=VJ}YF(a);aG(a);SI(a,D);TI(a,v,D)}else{SI(a,D);a.i=y(M,s,-1,a.v+1,1);for(u=1;u<=a.v;++u)a.i[u]=a.t[u]}c=1;a.b=y(M,s,-1,a.u+1,1);Oc=1;a.b[1]=1;for(Y=0;;){L=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!=zb[c]){Nc=!0;for(J=1;J<=ea;++J)if(r[J]==c&&q[J]==g||r[J]==g&&q[J]==c){Nc=!1;break}Nc&&(++ea,r[ea]=c,q[ea]=g)}}else o[++L]=g;if(0==L){if(Oc==a.u)break;c=n[Y--]}else if(1==L)zb[o[1]]=c,c=o[1],a.b[c]=++Oc;else{n[++Y]=c;e=0;for(u=1;u<=L;++u)if(h=II(a,o[u],c),!D[h]){e=o[u];break}if(0==e)for(u=1;u<=L;++u)if(h=II(a,o[u],c),2==a.i[h]||3==a.i[h]){e=o[u];break}0==e&&(e=o[1]);zb[e]=c;c=e;a.b[e]=++Oc}}zb=y(M,s,-1,a.u+1,1);b=y(M,s,-1,a.u+1,1);Q=y(QI,m,-1,a.u+1,2);Ud=y(QI,m,-1,a.u+1,2);f=Oc=Y=0;for(u= -1;u<=a.u;++u)if(1==a.b[u]){c=u;break}a:for(;;){0<f&&(zb[c]=f);b[++Oc]=c;for(a.b[c]=0;;){L=e=0;tb=a.u+1;u=1;b:for(;u<=a.A[c];++u){g=a.H[c][u];for(E=1;E<=ea;++E)if(r[E]==g&&q[E]==c||r[E]==c&&q[E]==g)continue b;0<a.b[g]&&(++L,a.b[g]<tb&&(e=g,tb=a.b[g]))}if(0==e){if(0==Y)break a;Ud[c]=!0;c=n[Y--]}else break}f=c;c=e;1<L&&(n[++Y]=f,Q[e]=!0)}Vd=y(M,s,-1,a.v+1,1);Wd=y(M,s,-1,a.u+1,1);if(a.o.Pb){var XJ=zb,fO=ea,zt,YJ,Kh,Qe,At,Bt,Oa,Vj,Ct;Kh=y(M,s,-1,a.u+1,1);for(Oa=1;Oa<=a.u;++Oa)Kh[b[Oa]]=Oa;At=y(QI,m,-1, -a.v+1,2);for(Oa=1;Oa<=a.u;++Oa)zt=b[Oa],YJ=XJ[zt],Qe=II(a,zt,YJ),0!=Qe&&(VI(a,Qe,Kh,Vd,D),At[Qe]=!0);for(Oa=1;Oa<=a.v;++Oa)At[Oa]||VI(a,Oa,Kh,Vd,D);Oa=1;a:for(;Oa<=a.u;++Oa)if(!(2>a.A[Oa]||4<a.A[Oa])){Bt=Ct=0;for(Vj=1;Vj<=a.A[Oa];++Vj){Qe=II(a,Oa,a.H[Oa][Vj]);if(5==a.i[Qe])continue a;1==a.t[Qe]&&0!=WI(a,Qe,Oa)&&++Ct;2==a.t[Qe]&&(Bt=a.H[Oa][Vj])}if(0!=Ct)if(0<Bt){var ka=a,$J=Oa,Bf=Kh,bd=Wd,uc=void 0,Wj=void 0,Sc=void 0,Re=void 0,Tc=void 0,sn=void 0,tn=void 0,un=void 0,ce=void 0,cd=void 0,dd=void 0, -Dt=void 0,Xj=void 0,de=void 0,Yj=void 0,Se=void 0,Zj=void 0,Et=void 0,$j=void 0,Te=void 0,aK=void 0,Cf=void 0,bK=void 0,Ft=void 0,ak=void 0,Df=void 0,dd=1,Wj=$J,uc=y(M,s,-1,ka.u+1,1);for(uc[1]=$J;;){Dt=!1;for(cd=1;cd<=ka.A[Wj];++cd)if(Sc=ka.H[Wj][cd],!(Sc==uc[1]||Sc==uc[dd-1]))if(Re=II(ka,Wj,Sc),2==ka.t[Re]&&5!=ka.i[Re]){Wj=uc[++dd]=Sc;Dt=!0;break}if(!Dt)break}if(!(0==dd%2||2>ka.A[uc[dd]]||3<ka.A[uc[dd]])){Df=uc[1];Tc=uc[~~((dd+1)/2)];ce=uc[dd];Cf=Te=Se=de=0;Ft=Et=!1;for(cd=1;cd<=ka.A[Df];++cd)Sc= -ka.H[Df][cd],Re=II(ka,Df,Sc),1!=ka.t[Re]||5==ka.i[Re]||(0==de?de=Sc:Se=Sc);0<Bf[Se]&&Bf[de]>Bf[Se]&&(sn=de,de=Se,Se=sn);Xj=de;0==de&&(Xj=Se,Et=!0);for(cd=1;cd<=ka.A[ce];++cd)Sc=ka.H[ce][cd],Re=II(ka,ce,Sc),1!=ka.t[Re]||5==ka.i[Re]||(0==Te?Te=Sc:Cf=Sc);0<Bf[Cf]&&Bf[Te]>Bf[Cf]&&(sn=Te,Te=Cf,Cf=sn);$j=Te;0==Te&&($j=Cf,Ft=!0);Yj=WI(ka,II(ka,Df,de),Df);Zj=WI(ka,II(ka,Df,Se),Df);aK=WI(ka,II(ka,ce,Te),ce);bK=WI(ka,II(ka,ce,Cf),ce);1<(0>Yj+Zj?-(Yj+Zj):Yj+Zj)||0!=aK||0!=bK?ds(ka.o,"Bad stereoinfo on allene !"): -(tn=ka.K[uc[dd-1]]-ka.K[ce],un=ka.N[uc[dd-1]]-ka.N[ce],ak=Math.sqrt(tn*tn+un*un),0.001>ak&&(ak=0.001),0<(ka.N[$j]-ka.N[uc[dd-1]])*(tn/ak)-(ka.K[$j]-ka.K[uc[dd-1]])*(un/ak)?bd[Tc]=1:bd[Tc]=-1,Et&&(bd[Tc]*=-1),Ft&&(bd[Tc]*=-1),Xj==de&&0>Yj&&(bd[Tc]*=-1),Xj==Se&&0>Zj&&(bd[Tc]*=-1),Bf[Xj]>Bf[$j]&&(bd[Tc]*=-1))}}else b:{var vc=a,wc=Oa,gO=XJ,hO=Kh,iO=r,jO=q,kO=fO,vn=Wd,wn=void 0,ed=void 0,Gt=void 0,Lh=void 0,Ea=void 0,Mh=void 0,Ed=void 0,bk=void 0,ee=void 0,Sb=void 0,ia=void 0,Lb=void 0,Ue=void 0,xn=void 0, -fd=void 0,pa=void 0,yn=void 0,Lb=y(M,s,-1,4,1),xn=y(M,s,-1,4,1),Nh=vc,fe=wc,cK=hO,Ht=gO,dK=iO,eK=jO,lO=kO,Mb=Lb,ck=void 0,gd=void 0,zn=void 0,An=void 0,It=void 0,dk=void 0,dk=-1;0<Ht[fe]&&(Mb[++dk]=Ht[fe]);for(gd=1;gd<=lO;++gd)dK[gd]==fe&&(Mb[++dk]=eK[gd]),eK[gd]==fe&&(Mb[++dk]=dK[gd]);for(gd=dk+1;gd<Nh.A[fe];++gd){It=Nh.u+1;zn=1;c:for(;zn<=Nh.A[fe];++zn){ck=Nh.H[fe][zn];for(An=0;An<gd;++An)if(ck==Mb[An])continue c;cK[ck]<It&&(It=cK[ck],Mb[gd]=ck)}}0==Ht[fe]&&0<Nh.y[fe]?(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]= -Mb[0],Mb[0]=-1):0<Nh.y[fe]&&(Mb[3]=Mb[2],Mb[2]=Mb[1],Mb[1]=-1);for(Ea=bk=Mh=Lh=yn=Ed=Sb=0;4>Ea;++Ea)0>=Lb[Ea]||(wn=II(vc,wc,Lb[Ea]),xn[Ea]=WI(vc,wn,wc),0<xn[Ea]?(++Sb,yn=Lb[Ea],Mh=Lb[Ea]):0>xn[Ea]?(++Ed,Lh=Lb[Ea],Mh=Lb[Ea]):bk=Lb[Ea]);ee=Sb+Ed;pa=y(M,s,-1,4,1);fd=0;if(3==vc.A[wc]){if(1==Sb&&1==Ed||3==ee&&0<Sb&&0<Ed){ds(vc.o,"Error in C3H stereospecification !");break b}Ue=Lb[0];1==ee?Ue=Mh:2==ee&&(Ue=bk);ia=GI(vc,wc,Ue,Lb);pa[0]=Mh;pa[1]=-1;pa[2]=ia[2];pa[3]=ia[1];0<Sb?fd=1:fd=-1}else if(4==vc.A[wc])if(1== -ee)ia=GI(vc,wc,Mh,Lb),pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],0<Sb?fd=1:fd=-1;else{Ue=Lb[0];1<bk&&(Ue=bk);1==Sb?Ue=yn:1==Ed&&(Ue=Lh);ia=GI(vc,wc,Ue,Lb);ed=y(M,s,-1,4,1);for(Ea=0;4>Ea;++Ea)wn=II(vc,wc,ia[Ea]),ed[Ea]=WI(vc,wn,wc);if(4==ee){if(0==Sb||0==Ed){ds(vc.o,"Error in C4 stereospecification !");break b}if(1==Sb||1==Ed)pa[0]=ia[0],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[1],fd=ed[0];else{for(Ea=0;4>Ea;++Ea)-1==ed[Ea]&&(ed[Ea]=0);ee=2}}else if(3==ee)if(3==Sb||3==Ed)pa[0]=ia[0],pa[1]=ia[3],pa[2]= -ia[2],pa[3]=ia[1],0<Sb?fd=-1:fd=1;else{1==Sb?Sb=Gt=1:Ed=Gt=-1;for(Ea=0;4>Ea;++Ea)ed[Ea]==Gt&&(ed[Ea]=0);ee=2}if(2==ee)if(1==Sb&&1==Ed)ia[1]==Lh?(ia[1]=ia[2],ia[2]=ia[3]):ia[2]==Lh&&(ia[2]=ia[3]),pa[0]=yn,pa[1]=Lh,pa[2]=ia[2],pa[3]=ia[1],fd=1;else{if(ed[0]==ed[1]||ed[1]==ed[2]){ds(vc.o,"Error in C4 stereospecification ! 2/0r");break b}0!=ed[0]?(pa[0]=ia[0],pa[1]=ia[2],pa[2]=ia[1],pa[3]=ia[3]):(pa[0]=ia[1],pa[1]=ia[3],pa[2]=ia[2],pa[3]=ia[0]);1<Sb?fd=1:fd=-1}}var $=pa,ek=Lb,pb=void 0;ek[0]==$[1]?(pb= -$[0],$[0]=$[1],$[1]=pb,pb=$[2],$[2]=$[3],$[3]=pb):ek[0]==$[2]?(pb=$[2],$[2]=$[0],$[0]=pb,pb=$[1],$[1]=$[3],$[3]=pb):ek[0]==$[3]&&(pb=$[3],$[3]=$[0],$[0]=pb,pb=$[1],$[1]=$[2],$[2]=pb);ek[1]==$[2]?(pb=$[1],$[1]=$[2],$[2]=pb,pb=$[2],$[2]=$[3],$[3]=pb):ek[1]==$[3]&&(pb=$[1],$[1]=$[3],$[3]=pb,pb=$[2],$[2]=$[3],$[3]=pb);pa[2]==Lb[2]?vn[wc]=1:pa[2]==Lb[3]?vn[wc]=-1:ds(vc.o,"Error in stereoprocessing ! - t30");vn[wc]*=fd}}}$a=new aI;j=y(M,s,-1,a.u+1,1);for(u=1;u<=a.u;++u)j[b[u]]=u;for(u=1;u<=a.u;++u){c=b[u]; -Q[c]&&($a.b.b+=ua);0<zb[u]&&XI(a,c,zb[c],$a,Vd);var Oh=v[c],Nb=void 0,fk=void 0,Ph=void 0,V=void 0,V=Pc,Nb=!1;0!=a.B[c]&&(Nb=!0);0!=Wd[c]&&(Nb=!0);Ph=-1;for(fk=1;fk<=a.z;++fk)if(a.r[fk][0]==c){Ph=a.r[fk][1];break}-1<Ph&&(Nb=!0);a.o.Ob&&0<a.e[c]&&(Nb=!0,Ph=1);switch(a.c[c]){case 2:V=Bb;break;case 3:Oh?V="c":V=Fb;break;case 4:Oh?(V=Lf,0<a.y[c]&&(Nb=!0)):V=ic;break;case 5:Oh?V="o":V=pc;break;case 7:Oh?(V="p",0<a.y[c]&&(Nb=!0)):V=rc;break;case 8:Oh?V=yg:V=Fc;break;case 13:Oh?V=Cg:V=Hc;Nb=!0;break;case 6:V= -Ic;Nb=!0;break;case 9:V=Ub;break;case 10:V=Kb;break;case 11:V=Eb;break;case 12:V=$b;break;case 1:V=Yb;Nb=!0;break;case 19:V=sc;Nb=!0;break;case 20:V=tc;Nb=!0;break;case 21:V=xc;Nb=!0;break;case 22:V=yc;Nb=!0;break;case 18:Nb=!0,V=a.p[c],(H(V,wa)||H(V,Zc)||H(V,wb))&&(Nb=!1)}Nb&&(V=Qc+V,1==Wd[c]?V+=ub:-1==Wd[c]&&(V+=vb),1==a.y[c]?V+=Yb:1<a.y[c]&&(V+=Yb+a.y[c]),0!=a.B[c]&&(0<a.B[c]?V+=xa:V+=Ba,1<ik(a.B[c])&&(V+=ik(a.B[c]))),-1<Ph&&(V+=lb+Ph),V+=Wc);In($a.b,V);for(E=1;E<=ea;++E)if(r[E]==c||q[E]==c)d= -q[E],d==c&&(d=r[E]),j[c]<j[d]&&XI(a,r[E],q[E],$a,Vd),9<E&&($a.b.b+="%"),Hn($a,l+(new S(E)).b);Ud[c]&&($a.b.b+=va)}return $a.b.b}function CG(a){a=new ME(a);YF(a);return a} -function ZF(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)bF(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 $F(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]&&ZF(a,c);0==a.A[d]&&ZF(a,d)} -function RI(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=II(a,c,d);1==a.t[b]&&(0==a.C[b]||!a.o.Pb)&&ZF(a,c)}}}function OI(a){var b;b=a.c.length;a.H=Pt([b,7]);a.A=y(M,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 TI(a,b,c){var d,e,f,g,j,h,n,o,r;a.i=y(M,s,-1,a.v+1,1);r=y(QI,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[II(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(QI,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(QI,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:PI(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(QI,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 aF(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(vF((a.K[b]+a.K[c])/2))),a.O[d]=O(N(vF((a.N[b]+a.N[c])/2)))}function SI(a,b){var c;for(c=1;c<=a.v;++c)CF(a,a.I[c],a.J[c])?b[c]=!1:b[c]=!0} -function AF(a,b){var c;c=(xE(),DE)[a.c[b]];18==a.c[b]&&(c=a.p[b]);return c}function PI(a,b){return 2==a.t[b]?!0:!1}function CF(a,b,c){var d,e,f,g;g=1;a.b=y(M,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 mG(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=Pt([b+5,2]),bI(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 WF(a){var b;a.z=0;a.s=0;DG(a);for(b=1;b<=a.u;++b)a.E=b,mG(a);a.E=0} -function XF(a){var b,c;b=y(YE,m,-1,4,1);ZE(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 TE(a,b){var c,d,e,f,g,j,h,n;c=y(YE,m,-1,4,1);ZE(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;ZE(a,c);for(g=1;g<=a.u;++g)a.K[g]+=d-c[0],a.N[g]+=e-c[1]} -function zG(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 cG(a,b,c){var d,e,f,g,j;if(0==c.indexOf(Qc)&&WH(c,Wc))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(ya)&&(f=!0);-1<c.indexOf(nb)&&(f=!0);-1<c.indexOf(la)&&(f=!0);-1<c.indexOf("!")&&(f=!0);d=c.indexOf(lb);e=c.indexOf(Yb);g=hk(c.indexOf(xa),c.indexOf(Ba));if(-1<d){j=Bo(c,d+1);try{a.o.z=JD(j,10)}catch(h){if(h=bj(h),A(h,124))a.o.z=0;else throw h;}a.E=b;mG(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]=H(d,Fb)?3:H(d,Bb)?2:H(d,ic)?4:H(d,pc)?5:H(d,rc)?7:H(d,Fc)?8:H(d,Ub)?9:H(d,Kb)?10:H(d,Eb)?11:H(d,$b)?12:H(d,Yb)?1:H(d,Hc)?13:H(d,Ic)?6:H(d,sc)?19:H(d,tc)?20:H(d,xc)?21:H(d,yc)?22:18;18==a.c[b]&&(a.p[b]=d);c+=ba;d=0;0<e&&(d=1,e=HH(c,++e),48<=e&&57>=e&&(d=e-48));18==a.c[b]&&(a.y[b]=d);d=0;if(0<g&&(e=HH(c,g++),43==e?d=1:45==e&&(d=-1),0!=d&&(e=HH(c,g++),!(48<=e&&57>=e)))){for(;43==e;)++d,e=HH(c,g++);for(;45==e;)--d,e=HH(c,g++)}a.B[b]=d}}} -function KF(a,b,c){var d,e;a.k=1;c&&(a.k=-1);b=new eE(b);try{for(;b.k=YD(b,b.b),b.k<b.j;)d=IF(JD(aE(b),10)).b,c=e=IF(JD(aE(b),10)).b,(0>c||6<c)&&(c=0),a.e[d]=c}catch(f){if(f=bj(f),A(f,124))Fn(f);else throw f;}}function XI(a,b,c,d,e){b=II(a,b,c);5!=a.i[b]&&PI(a,b)?d.b.b+=qb:3==a.t[b]?d.b.b+=la:9==a.t[b]?(e=sb,a=a.f[b],null!=a&&(e=a),In(d.b,e)):1==e[b]?d.b.b+=Xa:-1==e[b]&&(d.b.b+=Vc)} -function nG(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,ds(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:ds(a.o,"Stereomarking allowed only on single and double bonds!")} -function VI(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=II(a,e,o);0!=d[h]?b=o:1==a.t[h]&&5!=a.i[h]&&(b=o);0==b&&(h=II(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=II(a,f,r);1==a.t[h]&&5!=a.i[h]&&0==d[h]&&(o=r);0==o&&(h=II(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))ds(a.o,"Not unique E/Z geometry !");else{j=II(a,b,e);f=II(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=II(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 NI(a,b){var c,d,e;e=0;for(d=1;d<=a.A[b];++d)if(c=II(a,b,a.H[b][d]),1==a.t[c])e+=1;else if(PI(a,c))e+=2;else if(3==a.t[c])e+=3;else if(9==a.t[c])return-1;return e}function WI(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 aG(a){var b;for(b=1;b<=a.u;++b){var c=a,d=b,e=void 0,e=NI(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 cF(a){FI(this);this.o=a;this.z=this.v=this.u=0} -function JF(a,b){var c,d,e,f,g,j,h;cF.call(this,a);f=l;j=GF(b);if(null!=j){h=new dE(b,j,!0);for(e=1;4>=e;++e)f=HF(h,j);g=IF(JD(to(f.substr(0,3)),10)).b;c=IF(JD(to(f.substr(3,3)),10)).b;for(e=1;e<=g;++e)oG(this),f=HF(h,j),this.K[e]=(new TH(QH(to(f.substr(0,10))))).b,this.N[e]=-(new TH(QH(to(f.substr(10,10))))).b,d=34,34>f.length&&(d=f.length),d=to(f.substr(31,d-31)),cG(this,e,d),62<=f.length&&(f=to(f.substr(60,3)),0<f.length&&(f=IF(JD(f,10)).b,0<f&&(this.E=e,a.z=f,mG(this),this.E=0)));for(e=1;e<=c;++e)vG(this), -f=HF(h,j),this.I[e]=IF(JD(to(f.substr(0,3)),10)).b,this.J[e]=IF(JD(to(f.substr(3,3)),10)).b,g=IF(JD(to(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=IF(JD(to(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);OI(this);zG(this);$E(this);for(YF(this);(h.k=YD(h,h.b),h.k<h.j)&&!(null==(f=aE(h)));){if(0==f.indexOf("M END"))break;if(0==f.indexOf("M CHG")){g=new cE(f);aE(g);aE(g);j=IF(JD(aE(g),10)).b; -for(e=1;e<=j;++e)c=IF(JD(aE(g),10)).b,this.B[c]=IF(JD(aE(g),10)).b}if(0==f.indexOf("M APO")){g=new cE(f);aE(g);aE(g);j=IF(JD(aE(g),10)).b;for(e=1;e<=j;++e)c=IF(JD(aE(g),10)).b,f=IF(JD(aE(g),10)).b,this.E=c,W(this,0),cG(this,this.u,sc+f),this.E=0}}RI(this);YF(this)}} -function GG(a,b){var c,d,e,f,g;cF.call(this,a);0==b.indexOf(da)&&(b=b.substr(1,b.length-1));WH(b,da)&&(b=b.substr(0,b.length-1-0));if(1>b.length)this.u=0;else{try{f=new cE(b);d=IF(JD(aE(f),10)).b;e=IF(JD(aE(f),10)).b;for(c=1;c<=d;++c)g=aE(f),oG(this),cG(this,this.u,g),this.K[c]=(new TH(QH(aE(f)))).b,this.N[c]=-(new TH(QH(aE(f)))).b;for(c=1;c<=e;++c)if(vG(this),this.I[c]=IF(JD(aE(f),10)).b,this.J[c]=IF(JD(aE(f),10)).b,this.t[c]=IF(JD(aE(f),10)).b,-1==this.t[c])this.t[c]=1,this.C[c]=1;else if(-2==this.t[c])this.t[c]= -1,this.C[c]=2;else if(-5==this.t[c])this.t[c]=2,this.C[c]=10;else if(11==this.t[c]||12==this.t[c]||13==this.t[c]||14==this.t[c])this.C[c]=this.t[c],this.t[c]=9;OI(this);zG(this);$E(this)}catch(j){j=bj(j);if(A(j,124)){j.Ic();this.u=0;return}throw j;}RI(this);YF(this)}} -function MF(a,b,c){var d,e,f;cF.call(this,a);f=y(M,s,-1,b.u+1,1);for(a=1;a<=b.u;++a)b.b[a]==c&&(oG(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))vG(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;YF(this);$E(this)} -function fG(a,b,c){var d,e,f,g,j;cF.call(this,a);for(a=1;a<=c;++a)this.u+=b[a].u,this.v+=b[a].v,this.z+=b[a].z;this.c=y(M,s,-1,this.u+1,1);this.B=y(M,s,-1,this.u+1,1);this.y=y(M,s,-1,this.u+1,1);this.e=y(M,s,-1,this.u+1,1);this.d=y(au,m,1,this.u+1,0);this.K=y(YE,m,-1,this.u+1,1);this.N=y(YE,m,-1,this.u+1,1);this.p=y(au,m,1,this.u+1,0);this.I=y(M,s,-1,this.v+1,1);this.J=y(M,s,-1,this.v+1,1);this.t=y(M,s,-1,this.v+1,1);this.f=y(au,m,1,this.v+1,0);this.C=y(M,s,-1,this.v+1,1);this.r=Pt([this.z+1,2]); -f=j=g=e=0;for(a=1;a<=c;++a){for(d=1;d<=b[a].u;++d)++e,this.c[e]=b[a].c[d],this.K[e]=b[a].K[d],this.N[e]=b[a].N[d],this.B[e]=b[a].B[d],this.y[e]=b[a].y[d],this.e[e]=b[a].e[d],this.d[e]=b[a].d[d],this.p[e]=b[a].p[d];for(d=1;d<=b[a].v;++d)++g,this.t[g]=b[a].t[d],this.C[g]=b[a].C[d],this.I[g]=b[a].I[d]+f,this.J[g]=b[a].J[d]+f,this.f[g]=b[a].f[d];for(d=1;d<=b[a].z;++d)++j,this.r[j][0]=b[a].r[d][0]+f,this.r[j][1]=b[a].r[d][1];f=e}YF(this);$E(this)} -function ME(a){var 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