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b,c,d,e,f,g,h,i,j,k,l;a.n=OJ(OY.WM,pZ,43,a.H.o,0,1);for(h=0;h0':A+','+'h>0'):t==384?(A=A==null?'h>1':A+','+'h>1'):t==896?(A=A==null?'h>2':A+','+'h>2'):t==ZZ?(A=A==null?'h<3':A+','+'h<3'):t==1536&&(A=A==null?'h<2':A+','+'h<2')}if((K&$Z)!=0){h=K&$Z;h==167772160?(A=A==null?'c0':A+','+'c0'):h==_Z?(A=A==null?'c+':A+','+'c+'):h==a$&&(A=A==null?'c-':A+','+'c-')}if((K&b$)!=0){I=K&b$;I==98304?(A=A==null?'pi0':A+','+'pi0'):I==81920?(A=A==null?'pi1':A+','+'pi1'):I==49152?(A=A==null?'pi2':A+','+'pi2'):I==EZ&&(A=A==null?'pi>0':A+','+'pi>0')}if((K&c$)!=0){H=K&c$;H==3801088?(A=A==null?'n1':A+','+'n1'):H==3538944?(A=A==null?'n2':A+','+'n2'):H==3014656?(A=A==null?'n3':A+','+'n3'):H==3145728?(A=A==null?'n<3':A+','+'n<3'):H==d$?(A=A==null?'n<4':A+','+'n<4'):H==e$?(A=A==null?'n>1':A+','+'n>1'):H==917504?(A=A==null?'n>2':A+','+'n>2'):H==1966080&&(A=A==null?'n>3':A+','+'n>3')}if((K&120)!=0){N=K&120;N==112?(A=A==null?'!r':A+','+'!r'):N==8?(A=A==null?'r':A+','+'r'):N==104?(A=A==null?'rb2':A+','+'rb2'):N==88?(A=A==null?'rb3':A+','+'rb3'):N==56&&(A=A==null?'rb4':A+','+'rb4')}(K&f$)!=0&&(A=A==null?'r'+((K&f$)>>22):A+','+('r'+((K&f$)>>22)));(K&g$)!=0&&(A=A==null?'f':A+','+'f')}TY.yj(a.H,b)!=0&&(A=TY.Pc(A,''+TY.yj(a.H,b)));Q=0;if(TY.Bj(a.H,b)!=0){switch(TY.Bj(a.H,b)){case 16:J=J==null?'|':J+','+'|';break;case 32:Q=1;break;case 48:Q=2;}}k=null;if((a.B&64)==0){if(TY.ek(a.H,b))k='?';else if(TY.nj(a.H,b)!=0){if(TY.pm(a.H,b)==2){switch(TY.nj(a.H,b)){case 2:k=TY.gk(a.H,b)?'p':'P';break;case 1:k=TY.gk(a.H,b)?'m':'M';break;default:k='*';}}else{switch(TY.nj(a.H,b)){case 1:k=TY.gk(a.H,b)?'r':'R';break;case 2:k=TY.gk(a.H,b)?'s':'S';break;default:k='*';}}}}(a.B&1792)!=0&&(k=TY.Pc(k,''+TY.Fr(a.H,b)));F=null;(a.B&16)!=0&&TY.xj(a.H,b)!=0&&(F=''+TY.xj(a.H,b));o=null;if(TY.Om(a.H,b)!=-1){n=TY._c(a,b);n!=-1&&(o=n==0?'abs':((n&255)==1?'&':'or')+(1+(n>>8)))}u=0;a.H.I?(TY.Aj(a.H,b)&h$)!=0&&(u=TY.Bm(a.H,b)):(TY.Fj(a.H,b)!=6||!a.p[b]||TY.Bj(a.H,b)!=0)&&(u=TY.Bm(a.H,b));D=false;e=TY.qj(a.H,b);if(e!=null&&PY.wS(SY.AY(e).substr(0,1),']')){A=TY.Pc(SY.AY(e).substr(1),A);e=null;D=true}if(e!=null){u=0}else if(TY.vj(a.H,b)!=null){d=(TY.Aj(a.H,b)&1)!=0?'[!':'[';e=d+TY.wj(a.H,b)+']';SY.AY(e).length>5&&(e=d+TY.vj(a.H,b).length+']');(TY.Aj(a.H,b)&h$)!=0&&(u=-1)}else if((TY.Aj(a.H,b)&1)!=0){e='?';(TY.Aj(a.H,b)&h$)!=0&&(u=-1)}else (TY.Fj(a.H,b)!=6||J!=null||A!=null||u>0||!a.p[b])&&(e=TY.uj(a.H,b));C=0;!TY.wk(a.H,b)&(TY.Aj(a.H,b)&SZ)!=0&&TY.Fd(a,-8);if(e!=null){C=(L=(S=gZ.FP(a.e,e),new hZ.WP(0,0,S,0)).b,L);TY.rd(a,TY.dh(a.M,TY.Cj(a.H,b)),TY.eh(a.M,TY.Dj(a.H,b)),e,true);a.q[b]=true}else TY.gd(a,b)&&TY.qd(a,TY.dh(a.M,TY.Cj(a.H,b)),TY.eh(a.M,TY.Dj(a.H,b)),b);if(J!=null){TY.Qq(a,(a.S*2+1)/3|0);U=TY.dh(a.M,TY.Cj(a.H,b))+((C+(L=(S=gZ.FP(a.e,J),new hZ.WP(0,0,S,0)).b,L))/2+1);W=TY.eh(a.M,TY.Dj(a.H,b))-((a.j*4-4)/8|0);TY.rd(a,U,W,J,true);TY.Qq(a,a.S)}(a.B&2)!=0&&(A=''+b);if(A!=null){D?TY.Qq(a,(a.S*5+1)/6|0):TY.Qq(a,(a.S*2+1)/3|0);U=TY.dh(a.M,TY.Cj(a.H,b))-(C+(L=(S=gZ.FP(a.e,A),new hZ.WP(0,0,S,0)).b,L))/2;W=TY.eh(a.M,TY.Dj(a.H,b))-((a.j*4-4)/8|0);TY.rd(a,U,W,A,true);TY.Qq(a,a.S)}if(k!=null){TY.Qq(a,(a.S*2+1)/3|0);U=TY.dh(a.M,TY.Cj(a.H,b))-(C+(L=(S=gZ.FP(a.e,k),new hZ.WP(0,0,S,0)).b,L))/2;W=TY.eh(a.M,TY.Dj(a.H,b))+((a.j*4+4)/8|0);P=a.w;a.H.M!=1&&TY.Fd(a,448);TY.rd(a,U,W,k,false);TY.Fd(a,P);TY.Qq(a,a.S)}if(F!=null){TY.Qq(a,(a.S*2+1)/3|0);U=TY.dh(a.M,TY.Cj(a.H,b))+((C+(L=(S=gZ.FP(a.e,F),new hZ.WP(0,0,S,0)).b,L))/2+1);W=TY.eh(a.M,TY.Dj(a.H,b))+((a.j*4+4)/8|0);P=a.w;TY.Fd(a,TY.ik(a.H,b)?384:448);TY.rd(a,U,W,F,true);TY.Fd(a,P);TY.Qq(a,a.S)}if(o!=null){c=TY.vd(a,b);TY.Qq(a,(a.S*2+1)/3|0);U=TY.dh(a.M,TY.Cj(a.H,b))+0.7*a.j*$wnd.Math.sin(c);W=TY.eh(a.M,TY.Dj(a.H,b))+0.7*a.j*$wnd.Math.cos(c);P=a.w;a.H.M!=1&&TY.Fd(a,TY.$c(a,b));TY.rd(a,U,W,o,false);TY.Fd(a,P);TY.Qq(a,a.S)}if(u==0&&Q==0){a.w==-8&&TY.Fd(a,-9);return}r=OJ(OY.cL,QZ,6,4,15,1);for(w=0;w1){p=''+u;TY.Qq(a,(a.S*2+1)/3|0);q=(L=(S=gZ.FP(a.e,p),new hZ.WP(0,0,S,0)).b,L)}if(r[1]<0.6||r[3]<0.6){j=TY.eh(a.M,TY.Dj(a.H,b));if(r[1]<=r[3]){r[1]+=10;i=TY.dh(a.M,TY.Cj(a.H,b))+(C+s)/2}else{r[3]+=10;i=TY.dh(a.M,TY.Cj(a.H,b))-(C+s)/2-q}}else{i=TY.dh(a.M,TY.Cj(a.H,b));if(r[0]0){U=i+(s+q)/2;W=j+((a.j*4+4)/8|0);TY.rd(a,U,W,p,true);TY.Qq(a,a.S)}TY.rd(a,i,j,'H',true)}f=0;if(Q!=0){G=50;l=0;for(v=0;v<4;v++){m=v>1?v-2:v+2;if(r[v]l){f=v;l=r[m]}}}switch(f){case 0:i=TY.dh(a.M,TY.Cj(a.H,b));j=TY.eh(a.M,TY.Dj(a.H,b))-a.Q-C/2;break;case 1:i=TY.dh(a.M,TY.Cj(a.H,b))+a.Q+C/2;j=TY.eh(a.M,TY.Dj(a.H,b));break;case 2:i=TY.dh(a.M,TY.Cj(a.H,b));j=TY.eh(a.M,TY.Dj(a.H,b))+a.Q+C/2;break;default:i=TY.dh(a.M,TY.Cj(a.H,b))-a.Q-C/2;j=TY.eh(a.M,TY.Dj(a.H,b));}if(Q==1){UY.Oh(a.V,new hZ.WP(i-a.Q,j-a.Q,2*a.Q,2*a.Q));a.G||UY.Oh(a.P,new TY.Md(i,j,TY.ed(a,b)?-3:a.o[b]))}else{switch(f){case 2:case 0:V=2*a.Q;X=0;i-=a.Q;break;case 1:V=0;X=2*a.Q;j-=a.Q;break;default:V=0;X=2*a.Q;j-=a.Q;}UY.Oh(a.V,new hZ.WP(i-a.Q,j-a.Q,2*a.Q,2*a.Q));a.G||UY.Oh(a.P,new TY.Md(i,j,TY.ed(a,b)?-3:a.o[b]));UY.Oh(a.V,new hZ.WP(i+V-a.Q,j+X-a.Q,2*a.Q,2*a.Q));a.G||UY.Oh(a.P,new TY.Md(i+V,j+X,TY.ed(a,b)?-3:a.o[b]))}}a.w==-8&&TY.Fd(a,-9)};TY.od=function od(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p;n=new TY.Nd;c=new TY.Nd;f=new TY.Nd;l=new hZ.KP;k=new hZ.KP;d=TY.Jj(a.H,0,b);e=TY.Jj(a.H,1,b);((TY.Aj(a.H,d)|TY.Aj(a.H,e))&SZ)!=0;TY.Nq(a,d,e,TY.dh(a.M,TY.Cj(a.H,d)),TY.eh(a.M,TY.Dj(a.H,d)),TY.dh(a.M,TY.Cj(a.H,e)),TY.eh(a.M,TY.Dj(a.H,e)));!TY.wk(a.H,d)&&!TY.wk(a.H,e)&&((TY.Aj(a.H,d)|TY.Aj(a.H,e))&SZ)!=0&&TY.Fd(a,-8);if(!a.n[d]){n.a=TY.dh(a.M,TY.Cj(a.H,d));n.c=TY.eh(a.M,TY.Dj(a.H,d))}else{n.a=a.n[d].a;n.c=a.n[d].b}if(!a.n[e]){n.b=TY.dh(a.M,TY.Cj(a.H,e));n.d=TY.eh(a.M,TY.Dj(a.H,e))}else{n.b=a.n[e].a;n.d=a.n[e].b}if((TY.Tj(a.H,b)&j$)!=0){TY.Bd(a,n)&&TY.Iq(a,n);TY.Fd(a,-9);return}g=TY.Uj(a.H,b)==64?0:TY.Uj(a.H,b)==32?1:TY.Rj(a.H,b);switch(g){case 1:switch(TY.Uj(a.H,b)){case 1:TY.Bd(a,n)&&TY.Uc(a,n,d,e);break;case 17:TY.xd(a,n,d,e);break;case 9:o=n.b-n.a;p=n.d-n.c;if(TY.lk(a.H,TY.mm(a.H,d,e))){h=-3;i=-3}else{h=a.o[d];i=TY.$c(a,d);h==TY.pj(a.H,d)&&(h=i)}for(j=2;j<17;j+=2){c.a=n.a+j*o/17-j*p/128;c.c=n.c+j*p/17+j*o/128;c.b=n.a+j*o/17+j*p/128;c.d=n.c+j*p/17-j*o/128;if(TY.Bd(a,c)){TY.Fd(a,j<9?h:i);TY.Hq(a,c);TY.Fd(a,a.L)}}break;case 32:TY.Bd(a,n)&&TY.Vc(a,n,d,e);}break;case 0:case 2:if((a.q[d]||TY.fm(a.H,d)==2)&&(a.q[e]||TY.fm(a.H,e)==2)&&!TY.jn(a.H,b)&&g==2){if(!TY.Bd(a,n))break;TY.jd(a,n.b-n.a,n.d-n.c,l);o=l.a/2;p=l.b/2;c.a=n.a+o;c.c=n.c+p;c.b=n.b+o;c.d=n.d+p;f.a=n.a-o;f.c=n.c-p;f.b=n.b-o;f.d=n.d-p;TY.Uj(a.H,b)==26&&TY.zd(c,f);TY.Uc(a,c,d,e);TY.Uc(a,f,d,e)}else if((a.q[e]||TY.fm(a.H,e)==2)&&g==2){TY.kd(a,n,b,false)}else 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c,d,e,f,g,h;a.nb(1);for(g=0;g<2;g++){c=a.B[g][b];if(a.A[c]==7){d=a.B[1-g][b];for(h=0;h=2)return true}}}return false};TY.Zm=function Zm(a,b){return (a.s[b]&DZ)!=0};TY.$m=function $m(a,b){return (a.C[b]&256)!=0};TY._m=function _m(a,b){var c,d,e,f,g,h;if(a.F[b]!=1||(a.C[b]&256)!=0||(a.C[b]&64)!=0&&(!!a.n&&b2&&++h}for(f=0;f2&&++h}return h>2};TY.an=function an(a,b){var c;c=a.A[b];return c==8||c==16||c==34||c==52};TY.bn=function bn(a,b){return (a.C[b]&512)!=0};TY.cn=function cn(a,b){var c;c=a.A[b];return c==12||c==20||c==38||c==56};TY.dn=function dn(a,b){var c,d,e,f,g,h,i,j,k,l,m;if(a.A[b]!=7)return false;if((a.s[b]&DZ)!=0||a.k[b]!=0||(a.w[b]&g$)!=0)return true;if(a.q[b]==1)return false;f=0;for(h=0;h=5){m=0;for(k=0;k=3&&++m}if(m==2||m==1&&a.g[b]==3)continue}return 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b,c,d,e,f,g,h,i,j;f=TY.Hj(a,a.o,a.p,TY.Hi);g=f*f/16;for(d=1;d(h=TY.$j(a,c),h+TY.Yj(a,c,h)))throw yO(new PY.CH('atom valence exceeded'));b+=a.q[c]}if(b!=0)throw yO(new PY.CH('unbalanced atom charge'))}; -TY.Cn=function Cn(a,b,c){var d;d=TY.Gl(a,b,c);if(d&&c==26){TY.vr(a,3);d=d&(a.C[b]&128)==0}return d};TY.Dn=function Dn(a){var b,c,d,e,f,g,h,i,j,k,l,m,n;if(!a.I)return false;for(c=0;c0){if((a.w[b]&h$)==0){k=(a.w[b]&YZ)==896?3:(a.w[b]&YZ)==384?2:(a.w[b]&128)==128?1:0;i=(n=TY.$j(a,b),n+TY.Yj(a,b,n)-TY.Gm(a,b));a.q[b]==0&&(a.w[b]&$Z)==0&&a.A[b]!=6&&++i;l=h;h>3-k&&(l=3-k);l>i+h-k&&(l=i+h-k);if(l>0){m=k==0?0:(a.w[b]&YZ)<>16-c+b;a.e<<=1;--b;--a.c}return d};TY.Kn=function Kn(a,b,c){a.c=6;a.d=c;a.b=b;a.e=(b[a.d]&63)<<11};TY.Ln=function Ln(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};TY.Mn=function Mn(a,b){var c;return b==null||SY.AY(b).length==0?null:TY.On(a,SY.jY((c=b,SY.eY(),c)),null)};TY.Nn=function Nn(a,b,c){var d,e;return 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ereotopic=MZ.Yz;_.cHelperBitSymmetryEnantiotopic=MZ.Zz;_.cHelperBitSymmetrySimple=MZ.$z;_.cHelperBitsStereo=MZ._z;_.cHelperCIP=MZ.aA;_.cHelperNeighbours=MZ.bA;_.cHelperNone=MZ.cA;_.cHelperParities=MZ.dA;_.cHelperRings=MZ.eA;_.cHelperSymmetryDiastereotopic=MZ.fA;_.cHelperSymmetryEnantiotopic=MZ.gA;_.cHelperSymmetrySimple=MZ.hA;_.cMaxAtomicNo=MZ.iA;_.cMaxConnAtoms=MZ.jA;_.cMoleculeColorDefault=MZ.kA;_.cMoleculeColorNeutral=MZ.lA;_.cRoundedMass=MZ.mA;_.fromIDCode=MZ.kB;_.fromMolfile=MZ.nB;_.fromMolfileWithAtomMap=MZ.oB;_.fromSmiles=MZ.pB;_.getAngle=MZ.yB;_.getAngleDif=MZ.zB;_.getAtomicNoFromLabel=MZ.ZB;_.getDefaultAverageBondLength=MZ.BC;_.isAtomicNoElectronegative=MZ.ED;_.isAtomicNoElectropositive=MZ.FD;_.setDefaultAverageBondLength=MZ.bF;_=SP('OCL.MoleculeProperties',LZ.pw);_=SP('OCL.Reaction');_.create=MZ.NF;_.fromMolecules=MZ.OF;_.fromRxn=MZ.PF;_.fromSmiles=MZ.QF;_=SP('OCL.RingCollection');_.MAX_SMALL_RING_SIZE=MZ.nG;_.MODE_SMALL_AND_LARGE_RINGS=MZ.oG;_.MODE_SMALL_AND_LARGE_RINGS_AND_AROMATICITY=MZ.pG;_.MODE_SMALL_RINGS_AND_AROMATICITY=MZ.qG;_.MODE_SMALL_RINGS_ONLY=MZ.rG;_=SP('OCL.SDFileParser',MZ.KG);_=SP('OCL.SSSearcher',MZ.VG);_=SP('OCL.SSSearcherWithIndex',MZ._G);_.bitCount=MZ.aH;_.getHexStringFromIndex=MZ.cH;_.getIndexFromHexString=MZ.dH;_.getKeyIDCode=MZ.eH;_.getSimilarityAngleCosine=MZ.fH;_.getSimilarityTanimoto=MZ.gH;LZ.Kw();_=SP('OCL.ToxicityPredictor',LZ.Lw);_.RISK_HIGH=LZ.Aw;_.RISK_LOW=LZ.Bw;_.RISK_NAMES=LZ.Cw;_.RISK_NO=LZ.Dw;_.RISK_UNKNOWN=LZ.Ew;_.TYPE_IRRITANT=LZ.Fw;_.TYPE_MUTAGENIC=LZ.Gw;_.TYPE_REPRODUCTIVE_EFFECTIVE=LZ.Hw;_.TYPE_TUMORIGENIC=LZ.Iw;_=SP('OCL.Util',MZ.kH);_.getHoseCodesFromDiastereotopicID=MZ.lH;AZ.YQ();_=SP('java.lang.Boolean');_.$isInstance=cR;_=SP('java.lang.CharSequence');_.$isInstance=fR;_=SP('java.lang.Comparable');_.$isInstance=MR;_=SP('java.lang.Double');_.$isInstance=XR;_=SP('java.lang.Number');_.$isInstance=AZ.OR;_=SP('java.lang.String');_.$isInstance=kT;_=SP('java.lang.Throwable');_.of=aI;var yZ=(CZ.RI(),UI);var gwtOnLoad=gwtOnLoad=GP;EP(VP);HP('permProps',[[['locale','default'],['user.agent','safari']]]);$sendStats('moduleStartup', 'moduleEvalEnd');gwtOnLoad(__gwtModuleFunction.__errFn, __gwtModuleFunction.__moduleName, __gwtModuleFunction.__moduleBase, __gwtModuleFunction.__softPermutationId,__gwtModuleFunction.__computePropValue);$sendStats('moduleStartup', 'end');$gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps); // End GWT code var toReturn = $wnd["OCL"]; - toReturn.version = '5.8.0'; + toReturn.version = '5.9.0'; return toReturn; } diff --git a/dist/openchemlib-full.js b/dist/openchemlib-full.js index 7d28aeee..a93f77b1 100644 --- a/dist/openchemlib-full.js +++ b/dist/openchemlib-full.js @@ -1,7 +1,7 @@ /** * openchemlib - Manipulate molecules - * @version v5.8.0 - * @date 2018-12-10T14:02:04.077Z + * @version v5.9.0 + * @date 2018-12-17T19:24:40.042Z * @link https://github.com/cheminfo/openchemlib-js * @license BSD-3-Clause */ @@ -24,136 +24,136 @@ var $moduleName, $moduleBase; // Start GWT code -var DBb='object',EBb='anonymous',FBb='fnStack',GBb='\n',HBb={4:1,9:1,5:1,7:1},IBb='Unknown',JBb='boolean',KBb='number',LBb='string',MBb='function',NBb=2147483647,OBb='__java$exception',PBb='For input string: "',QBb='null',RBb=-2147483648,SBb=524288,TBb=1048576,UBb='__noinit__',VBb={4:1,16:1,25:1},WBb=4096,XBb=16384,YBb={4:1,9:1,14:1,5:1,11:1,7:1,13:1},ZBb=65536,$Bb=65535,_Bb=10000,aCb=', length: ',bCb='Index: ',cCb=', Size: ',dCb='fromIndex: ',eCb=', toIndex: ',fCb={8:1,4:1,5:1},gCb=16777215,hCb=0.30000001192092896,iCb={19:1,4:1,5:1},jCb={15:1,4:1,5:1},kCb=536870912,lCb=2.617993878,mCb=3.665191429,nCb=6.283185307179586,oCb=3.141592653589793,pCb=1.5707963267948966,qCb=1920,rCb=1024,sCb=234881024,tCb=167772160,uCb=100663296,vCb=201326592,wCb=114688,xCb=4063232,yCb=3801088,zCb=3538944,ACb=3014656,BCb=2097152,CCb=393216,DCb=917504,ECb=1966080,FCb=29360128,GCb=268435456,HCb=2048,ICb=-1.5707963267948966,JCb=32640,KCb=1572864,LCb=229376,MCb=-2.0943951023931953,NCb=1.0471975511965976,OCb=0.5235987755982988,PCb={4:1,5:1,7:1},QCb=262144,RCb={4:1,5:1},SCb='unsupported atomicNo:',TCb=8192,UCb={l:0,m:0,h:64},VCb='Bit already set!',WCb={l:0,m:0,h:128},XCb={50:1,4:1,9:1,5:1,7:1},YCb={4:1,5:1,11:1,7:1},ZCb=-16777216,$Cb={10:1,4:1,5:1},_Cb=131072,aDb=196608,bDb=-65536,cDb=4.9E-324,dDb=1.7976931348623157E308,eDb={28:1,53:1,55:1},fDb={28:1,53:1,89:1,55:1,106:1},gDb={4:1,5:1,28:1,53:1,89:1,21:1,55:1,106:1,190:1},hDb='??',iDb={167:1,4:1,9:1,5:1,7:1},jDb=-268435456,kDb=65011712,lDb=3072,mDb=126976,nDb=67108864,oDb=134217728,pDb=16777216,qDb=-66584577,rDb=-3.141592653589793,sDb=0.7853981633974483,tDb=3.061592653589793,uDb={12:1,4:1,5:1,7:1},vDb=281.17,wDb=289.19,xDb=294.21,yDb='ATOMS',zDb='M END',ADb='$$$$',BDb='M V30 ',CDb=')\n',DDb='M V30 MDLV30/STEREL',EDb='M V30 MDLV30/STERAC',FDb=3.4028234663852886E38,GDb=32768,HDb=4194303,IDb=239060990,JDb='" ',KDb='stroke-width:',LDb='class="event" ',MDb='Assignment of aromatic double bonds failed',NDb={103:1,4:1},ODb='Members of ESR groups must only be stereo centers with known configuration.',PDb='Ambiguous configuration at stereo center because of 2 parallel 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c,d;for(d=0;d1&&(a.A[a.f[i][m]]==6?(a.s[e]|=TCb):!QAb.yn(a,a.i[i][m])&&QAb.Ok(a,a.f[i][m])&&(a.s[e]|=XBb))}}}while(true){k=false;for(c=0;c0&&(20480&a.s[c])==XBb){for(l=0;l1){i=a.f[c][l];j=a.i[c][l];for(m=0;m=6)for(c=0;c3&&(a.s[b]|=lDb)}for(i=0;i=3&&g<=4||g>=11&&g<=13||g>=19&&g<=31||g>=37&&g<=51||g>=55&&g<=84||g>=87&&g<=103)&&(j[d]=false);j[e]&&(f=a.A[d],f>=3&&f<=4||f>=11&&f<=13||f>=19&&f<=31||f>=37&&f<=51||f>=55&&f<=84||f>=87&&f<=103)&&(j[e]=false);k[d]=true;k[e]=true}for(h=0;h4)return false;i=E6(LAb.khb,jCb,6,4,16,1);for(h=0;h0.0872664675116539)return false;e[h]=3&S7(f/pCb);if(i[e[h]])return false;i[e[h]]=true;if((e[h]&1)==0){if(a.F[a.i[b][c[h]]]!=1)return false}else{if(!QAb.Yk(a,a.i[b][c[h]],b))return false}}return i[0]&&i[2]};QAb.Um=function Um(a,b,c,d,e){var f,g,h,i,j,k,l,m;f=a.c[b];e==null&&(e=E6(LAb.X7,fCb,6,f,15,1));if(!QAb.Tm(a,b,c,d,e))return 3;i=-1;for(j=0;j=0&&d[e]);for(b=0;b>1}g-=QAb.vk(a,b,g);f=((a.s[b]&jDb)>>>28)-1;if(f==-1){if(a.A[b]>=171&&a.A[b]<=190){f=2}else{h=a.A[b]>>28)-1;if(e==-1){f=a.A[b]f[c]&&c=171&&a.A[b]<=190){c=a.c[b];c>2&&(e-=(c-2)*QAb.dj[1])}}return e};QAb.cn=function cn(a,b){var c,d;c=a.g[b];for(d=0;d0){b[m-1]=o[b[m]];--m}return j[n]}if(j[g]==0){i[++k]=g;j[g]=j[n]+1;o[g]=n}}}++h}return -1};QAb.fn=function fn(a,b,c,d){var e,f;QAb.es(a,1);for(e=0;e1&&(a.s[e]&WBb)==0&&QAb.mm(a.A[e])){h=false;break}}}}h&&!QAb.Gn(a,d)&&++j}}return j};QAb.ln=function ln(a,b){var c,d,e,f;c=a.c[b];f=E6(LAb.X7,fCb,6,c,15,1);for(e=0;el)h=f;else{h=l;l=f}}}if(a.g[d]==2){if(a.g[e]==2)return n==2?l:-1;return n==2?l:h}else{if(a.g[e]==2)return n==2^b=0&&h[i]);for(b=0;b=0&&g[j]);for(e=0;e0)return true;return false};QAb.un=function un(a,b){var c;c=a.A[b];return c==3||c==11||c==19||c==37||c==55};QAb.vn=function vn(a,b){return (a.s[b]&TCb)!=0};QAb.wn=function wn(a,b){var c,d,e,f,g,h;a.Eb(1);for(g=0;g<2;g++){c=a.B[g][b];if(a.A[c]==7){d=a.B[1-g][b];for(h=0;h=2)return true}}}return false};QAb.xn=function xn(a,b){return (a.s[b]&WBb)!=0};QAb.yn=function yn(a,b){return (a.C[b]&256)!=0};QAb.zn=function zn(a,b){var c,d,e,f,g,h;if(a.F[b]!=1||(a.C[b]&256)!=0||(a.C[b]&64)!=0&&(!!a.n&&b2&&++h}for(f=0;f2&&++h}return h>2};QAb.An=function An(a,b){var c;c=a.A[b];return c==8||c==16||c==34||c==52};QAb.Bn=function Bn(a,b){return (a.C[b]&512)!=0};QAb.Cn=function Cn(a,b){var c;c=a.A[b];return c==12||c==20||c==38||c==56};QAb.Dn=function Dn(a,b){var c,d,e,f,g,h,i,j,k,l,m;if(a.A[b]!=7)return false;if((a.s[b]&WBb)!=0||a.k[b]!=0||(a.w[b]&GCb)!=0)return true;if(a.q[b]==1)return false;f=0;for(h=0;h=5){m=0;for(k=0;k=3&&++m}if(m==2||m==1&&a.g[b]==3)continue}return true}for(j=0;jtDb){f=0;g=0;for(p=0;p>>28)-1;(d==-1||dg&&(i=g)}s=E6(LAb.X7,fCb,6,2,15,1);t=0;for(k=0;ks[1]){B=s[0];s[0]=s[1];s[1]=B}j=QAb.km(c,QAb.fk(a,r,s[0]));q=QAb.km(c,QAb.fk(a,r,s[1]));e=j-q}else{e=QAb.km(c,QAb.fk(a,r,s[0]))}e<0^(a.s[b]&3)==1^i==v?(a.F[w]=17):(a.F[w]=9)};QAb.Tn=function Tn(a,b,c,d){var e,f,g,h,i,j;e=a.c[b];h=E6(LAb.X7,fCb,6,e,15,1);j=QAb.Um(a,b,c,d,h);if(j==3)return false;g=(a.s[b]&3)==j?17:9;for(i=0;i4){QAb.yl(a,b,0,false);return}c=a.c[b];q=false;for(h=0;hd[2]&&d[1]-d[2]>oCb;break;case 1:m=d[2]-d[0]>oCb;break;case 2:m=d[1]-d[0]g&&(i=g)}q=E6(LAb.X7,fCb,6,2,15,1);r=0;for(k=0;kq[1]){A=q[0];q[0]=q[1];q[1]=A}j=QAb.km(f,QAb.fk(a,s,q[0]));p=QAb.km(f,QAb.fk(a,s,q[1]));c=j-p}else{c=QAb.km(f,QAb.fk(a,s,q[0]))}c<0^(a.C[b]&3)==2^i==t?(a.F[v]=17):(a.F[v]=9)};QAb.Xn=function Xn(a){var b,c,d;QAb.es(a,3);for(b=0;b=5&&c<=9||c>=14&&c<=17||c>=32&&c<=35||c>=52&&c<=53||a.A[b]==13||a.A[b]>=171};QAb.$n=function $n(a){var b,c,d,e,f,g,h,i,j;f=QAb.ek(a,a.o,a.p,QAb.ej);g=f*f/16;for(d=1;d(h=QAb.xk(a,c),h+QAb.vk(a,c,h)))throw phb(new MAb.xY('atom valence exceeded'));b+=a.q[c]}if(b!=0)throw phb(new MAb.xY('unbalanced atom charge'))};QAb._n=function _n(a,b,c){var d;d=QAb.dm(a,b,c);if(d&&c==26){QAb.es(a,3);d=d&(a.C[b]&128)==0}return d};QAb.ao=function ao(a){var b,c,d,e,f,g,h,i,j,k,l,m,n;if(!a.I)return false;for(c=0;c0){if((a.w[b]&HCb)==0){k=(a.w[b]&qCb)==896?3:(a.w[b]&qCb)==384?2:(a.w[b]&128)==128?1:0;i=(n=QAb.xk(a,b),n+QAb.vk(a,b,n)-QAb.dn(a,b));a.q[b]==0&&(a.w[b]&sCb)==0&&a.A[b]!=6&&++i;l=h;h>3-k&&(l=3-k);l>i+h-k&&(l=i+h-k);if(l>0){m=k==0?0:(a.w[b]&qCb)<>16-c+b;a.e<<=1;--b;--a.c}return d};QAb.io=function io(a,b,c){a.c=6;a.d=c;a.b=b;a.e=(b[a.d]&63)<<11};QAb.jo=function jo(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};QAb.ko=function ko(a,b){var c;return b==null||PAb.xAb(b).length==0?null:QAb.mo(a,PAb.eAb((c=b,PAb._zb(),c)),null)};QAb.lo=function lo(a,b,c){var d,e;return 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0;QAb.Nq(a,c);d=E6(LAb.khb,jCb,6,a.A.d,16,1);a.w=E6(LAb.X7,fCb,6,a.d.d,15,1);RAb.Svb(a.w);h=E6(LAb.X7,fCb,6,a.t,15,1);RAb.Vvb(h,h.length,-1);f=0;while(true){k=a.q[f]==-1?a.A.d:QAb.Bm(a.A,a.w[a.q[f]]);++h[f];if(h[f]==k){h[f]=-1;if(f==0)break;--f;a.p[f]||(d[a.w[a.o[f]]]=false);continue}if(a.q[f]==-1){if(!d[h[f]]){if(QAb.uq(a,h[f],a.o[f])){a.w[a.o[f]]=h[f];d[h[f]]=true;++f}}}else{if(QAb.Nm(a.A,a.w[a.q[f]],h[f])>=a.A.d)continue;e=QAb.Nm(a.A,a.w[a.q[f]],h[f]);if(a.p[f]){e==a.w[a.o[f]]&&QAb.vq(a,QAb.Pm(a.A,a.w[a.q[f]],h[f]),a.r[f])&&++f}else{if(!d[e]){if(QAb.uq(a,e,a.o[f])&&QAb.vq(a,QAb.Pm(a.A,a.w[a.q[f]],h[f]),a.r[f])){d[e]=true;a.w[a.o[f]]=e;++f}}}}if(f==a.s){if(QAb.Bq(a,false)&&QAb.zq(a,false)&&QAb.yq(a,d,false)){if(b==1&&a.j==0)return 1;i=false;if(a.j!=0){l=QAb.Uq(a.w,a.w.length);PAb.xAb(l).sort(PAb.xAb(_hb(RAb.nwb.prototype.Ed,RAb.nwb,[])));if(RAb.nzb(a.c,l)){i=true}else if(QAb.Aq(a,d,h)){RAb.lzb(a.c,l);m=E6(LAb.X7,fCb,6,l.length,15,1);for(g=a.v.a.length-1;g>=0;g--){j=RAb.pi(a.v,g);MAb.Fsb(j,m,m.length);PAb.xAb(m).sort(PAb.xAb(_hb(RAb.nwb.prototype.Ed,RAb.nwb,[])));gBb.BV(m,l)==0&&RAb.vi(a.v,g)}i=true}}if(!i){QAb.tq(a,b);if(b==2&&a.j==0)return 1}}--f;a.p[f]||(d[a.w[a.o[f]]]=false)}}return a.v.a.length};QAb.Dq=function Dq(a,b){var c,d,e,f,g,h,i,j;i=0;if(a.I){(a.s[b]&WBb)!=0&&(i|=2);j=(d=a.s[b]&lDb,d==0?0:d==rCb?2:d==HCb?3:4);if(j!=0){i|=8;j>2&&(i|=16);j>3&&(i|=32)}c=a.q[b];c<0?(i|=vCb):c>0&&(i|=uCb);f=a.g[b];switch(f){case 0:break;case 1:i|=_Cb;break;case 2:i|=CCb;break;case 3:i|=DCb;break;default:i|=ECb;}}else{(a.s[b]&WBb)!=0?(i|=2):(i|=4);j=(d=a.s[b]&lDb,d==0?0:d==rCb?2:d==HCb?3:4);j==0?(i|=112):j==2?(i|=104):j==3?(i|=88):(i|=56);c=a.q[b];c==0?(i|=tCb):c<0?(i|=vCb):c>0&&(i|=uCb);e=a.c[b]-a.g[b]+QAb.$m(a,b);switch(e){case 0:i|=1792;break;case 1:i|=1664;break;case 2:i|=1408;break;default:i|=896;}f=a.g[b];switch(f){case 0:i|=3932160;break;case 1:i|=yCb;break;case 2:i|=zCb;break;case 3:i|=ACb;break;default:i|=ECb;}h=a.k[b];switch(h){case 0:i|=98304;break;case 1:i|=81920;break;default:i|=49152;}}g=a.k[b];g>0&&(i|=XBb);g>1&&(i|=GDb);return i};QAb.Eq=function Eq(a,b){var c;c=0;if((a.C[b]&512)!=0||a.F[b]==64)c|=8;else switch(QAb.ok(a,b)){case 0:c|=32;break;case 1:c|=1;break;case 2:c|=2;break;case 3:c|=4;}(a.C[b]&64)!=0?(c|=64):a.I||(c|=32);(a.C[b]&256)!=0?(c|=SBb):a.I||(c|=TBb);return c};QAb.Fq=function Fq(a,b,c){var d,e,f,g,h,i,j,k,l,m;h=false;for(g=0;g<2;g++){d=QAb.gk(a.d,g,b);k=a.w[d];if(QAb.Om(a.d,d)==2){if(QAb.Om(a.A,k)==2)continue;e=-1;for(j=0;j<2;j++)QAb.Pm(a.d,d,j)!=b&&(e=QAb.Nm(a.d,d,j));m=0;l=E6(LAb.X7,fCb,6,2,15,1);for(i=0;i<3;i++)QAb.Pm(a.A,k,i)!=c&&(l[m++]=QAb.Nm(a.A,k,i));a.w[e]!=l[0]&&(h=!h)}else if(QAb.Om(a.d,d)==3&&QAb.Om(a.A,k)==3){e=E6(LAb.X7,fCb,6,2,15,1);f=0;for(i=0;i<3;i++)QAb.Pm(a.d,d,i)!=b&&(e[f++]=QAb.Nm(a.d,d,i));a.w[e[0]]>a.w[e[1]]^e[0]>e[1]&&(h=!h)}}return h};QAb.Gq=function Gq(a){return QAb.Cq(a,1,a.b)>0};QAb.Hq=function Hq(a,b){var c;for(c=0;cc)return false}return true};QAb.Jq=function Jq(a,b){var c,d,e,f,g,h,i,j;g=false;if(QAb.Em(a.d,b)==0){for(f=1;fa.w[e]^d>e&&(g=!g)}}}else{for(f=0;fa.w[i[1]]^i[0]>i[1]&&(g=!g)}}return g};QAb.Kq=function Kq(a,b){var c,d,e,f;e=0;f=0;while(e0&&(d[c/32|0]|=1<<31-c%32)}return d};QAb.$q=function $q(a,b){var c,d;if(!b)return null;d=E6(LAb.Y7,RCb,6,(QAb.Wq.length+63)/64|0,14,1);b=QAb.cr(b);QAb.Mq(a.j,b);for(c=0;c0&&(d[c/64|0]=Hhb(d[c/64|0],Ihb(1,63-c%64)))}return d};QAb._q=function _q(){var a,b;if(QAb.Xq==null){b=new QAb.vo(false);QAb.Xq=E6(LAb.M8,HBb,23,QAb.Wq.length,0,1);for(a=0;a=0;e--){c=g&15;c>9&&(c+=7);b[d*8+e]=48+c<<24>>24;g>>=4}}return MAb.osb(PAb.cAb(b,0,(f=b.length,PAb._zb(),f)))};QAb.hr=function hr(a){QAb.Yq();var b,c,d,e;if(PAb.xAb(a).length==0||(PAb.xAb(a).length&7)!=0)return null;d=E6(LAb.X7,fCb,6,PAb.xAb(a).length/8|0,15,1);for(c=0;c16&&(b-=7);d[e]<<=4;d[e]+=b}return d};QAb.ir=function ir(a,b){QAb.Yq();var c,d,e,f;f=0;d=0;e=0;for(c=0;c\n';g='