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b,c,d,e,f,g,h,i,j,k,l;a.n=uI(sX.zL,UX,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==CY?(A=A==null?'h<3':A+','+'h<3'):t==1536&&(A=A==null?'h<2':A+','+'h<2')}if((K&DY)!=0){h=K&DY;h==167772160?(A=A==null?'c0':A+','+'c0'):h==EY?(A=A==null?'c+':A+','+'c+'):h==FY&&(A=A==null?'c-':A+','+'c-')}if((K&GY)!=0){I=K&GY;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==hY&&(A=A==null?'pi>0':A+','+'pi>0')}if((K&HY)!=0){H=K&HY;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==IY?(A=A==null?'n<4':A+','+'n<4'):H==JY?(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&KY)!=0&&(A=A==null?'r'+((K&KY)>>22):A+','+('r'+((K&KY)>>22)));(K&LY)!=0&&(A=A==null?'f':A+','+'f')}xX.gi(a.H,b)!=0&&(A=xX.Pc(A,''+xX.gi(a.H,b)));Q=0;if(xX.ji(a.H,b)!=0){switch(xX.ji(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(xX.Ni(a.H,b))k='?';else if(xX.Xh(a.H,b)!=0){if(xX.Xk(a.H,b)==2){switch(xX.Xh(a.H,b)){case 2:k=xX.Pi(a.H,b)?'p':'P';break;case 1:k=xX.Pi(a.H,b)?'m':'M';break;default:k='*';}}else{switch(xX.Xh(a.H,b)){case 1:k=xX.Pi(a.H,b)?'r':'R';break;case 2:k=xX.Pi(a.H,b)?'s':'S';break;default:k='*';}}}}(a.B&1792)!=0&&(k=xX.Pc(k,''+xX.iq(a.H,b)));F=null;(a.B&16)!=0&&xX.fi(a.H,b)!=0&&(F=''+xX.fi(a.H,b));o=null;if(xX.ul(a.H,b)!=-1){n=xX._c(a,b);n!=-1&&(o=n==0?'abs':((n&255)==1?'&':'or')+(1+(n>>8)))}u=0;a.H.I?(xX.ii(a.H,b)&MY)!=0&&(u=xX.hl(a.H,b)):(xX.ni(a.H,b)!=6||!a.p[b]||xX.ji(a.H,b)!=0)&&(u=xX.hl(a.H,b));D=false;e=xX.$h(a.H,b);if(e!=null&&tX.aR(wX.eX(e).substr(0,1),']')){A=xX.Pc(wX.eX(e).substr(1),A);e=null;D=true}if(e!=null){u=0}else if(xX.di(a.H,b)!=null){d=(xX.ii(a.H,b)&1)!=0?'[!':'[';e=d+xX.ei(a.H,b)+']';wX.eX(e).length>5&&(e=d+xX.di(a.H,b).length+']');(xX.ii(a.H,b)&MY)!=0&&(u=-1)}else if((xX.ii(a.H,b)&1)!=0){e='?';(xX.ii(a.H,b)&MY)!=0&&(u=-1)}else (xX.ni(a.H,b)!=6||J!=null||A!=null||u>0||!a.p[b])&&(e=xX.ci(a.H,b));C=0;!xX.dj(a.H,b)&(xX.ii(a.H,b)&vY)!=0&&xX.Fd(a,-8);if(e!=null){C=(L=(S=LX.jO(a.e,e),new MX.AO(0,0,S,0)).b,L);xX.rd(a,xX.dh(a.M,xX.ki(a.H,b)),xX.eh(a.M,xX.li(a.H,b)),e,true);a.q[b]=true}else xX.gd(a,b)&&xX.qd(a,xX.dh(a.M,xX.ki(a.H,b)),xX.eh(a.M,xX.li(a.H,b)),b);if(J!=null){xX.up(a,(a.S*2+1)/3|0);U=xX.dh(a.M,xX.ki(a.H,b))+((C+(L=(S=LX.jO(a.e,J),new MX.AO(0,0,S,0)).b,L))/2+1);W=xX.eh(a.M,xX.li(a.H,b))-((a.j*4-4)/8|0);xX.rd(a,U,W,J,true);xX.up(a,a.S)}(a.B&2)!=0&&(A=''+b);if(A!=null){D?xX.up(a,(a.S*5+1)/6|0):xX.up(a,(a.S*2+1)/3|0);U=xX.dh(a.M,xX.ki(a.H,b))-(C+(L=(S=LX.jO(a.e,A),new MX.AO(0,0,S,0)).b,L))/2;W=xX.eh(a.M,xX.li(a.H,b))-((a.j*4-4)/8|0);xX.rd(a,U,W,A,true);xX.up(a,a.S)}if(k!=null){xX.up(a,(a.S*2+1)/3|0);U=xX.dh(a.M,xX.ki(a.H,b))-(C+(L=(S=LX.jO(a.e,k),new MX.AO(0,0,S,0)).b,L))/2;W=xX.eh(a.M,xX.li(a.H,b))+((a.j*4+4)/8|0);P=a.w;a.H.M!=1&&xX.Fd(a,448);xX.rd(a,U,W,k,false);xX.Fd(a,P);xX.up(a,a.S)}if(F!=null){xX.up(a,(a.S*2+1)/3|0);U=xX.dh(a.M,xX.ki(a.H,b))+((C+(L=(S=LX.jO(a.e,F),new MX.AO(0,0,S,0)).b,L))/2+1);W=xX.eh(a.M,xX.li(a.H,b))+((a.j*4+4)/8|0);P=a.w;xX.Fd(a,xX.Ri(a.H,b)?384:448);xX.rd(a,U,W,F,true);xX.Fd(a,P);xX.up(a,a.S)}if(o!=null){c=xX.vd(a,b);xX.up(a,(a.S*2+1)/3|0);U=xX.dh(a.M,xX.ki(a.H,b))+0.7*a.j*$wnd.Math.sin(c);W=xX.eh(a.M,xX.li(a.H,b))+0.7*a.j*$wnd.Math.cos(c);P=a.w;a.H.M!=1&&xX.Fd(a,xX.$c(a,b));xX.rd(a,U,W,o,false);xX.Fd(a,P);xX.up(a,a.S)}if(u==0&&Q==0){a.w==-8&&xX.Fd(a,-9);return}r=uI(sX.LJ,tY,6,4,15,1);for(w=0;w1){p=''+u;xX.up(a,(a.S*2+1)/3|0);q=(L=(S=LX.jO(a.e,p),new MX.AO(0,0,S,0)).b,L)}if(r[1]<0.6||r[3]<0.6){j=xX.eh(a.M,xX.li(a.H,b));if(r[1]<=r[3]){r[1]+=10;i=xX.dh(a.M,xX.ki(a.H,b))+(C+s)/2}else{r[3]+=10;i=xX.dh(a.M,xX.ki(a.H,b))-(C+s)/2-q}}else{i=xX.dh(a.M,xX.ki(a.H,b));if(r[0]0){U=i+(s+q)/2;W=j+((a.j*4+4)/8|0);xX.rd(a,U,W,p,true);xX.up(a,a.S)}xX.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=xX.dh(a.M,xX.ki(a.H,b));j=xX.eh(a.M,xX.li(a.H,b))-a.Q-C/2;break;case 1:i=xX.dh(a.M,xX.ki(a.H,b))+a.Q+C/2;j=xX.eh(a.M,xX.li(a.H,b));break;case 2:i=xX.dh(a.M,xX.ki(a.H,b));j=xX.eh(a.M,xX.li(a.H,b))+a.Q+C/2;break;default:i=xX.dh(a.M,xX.ki(a.H,b))-a.Q-C/2;j=xX.eh(a.M,xX.li(a.H,b));}if(Q==1){AX.Hs(a.V,new MX.AO(i-a.Q,j-a.Q,2*a.Q,2*a.Q));a.G||AX.Hs(a.P,new xX.Md(i,j,xX.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;}AX.Hs(a.V,new MX.AO(i-a.Q,j-a.Q,2*a.Q,2*a.Q));a.G||AX.Hs(a.P,new xX.Md(i,j,xX.ed(a,b)?-3:a.o[b]));AX.Hs(a.V,new MX.AO(i+V-a.Q,j+X-a.Q,2*a.Q,2*a.Q));a.G||AX.Hs(a.P,new xX.Md(i+V,j+X,xX.ed(a,b)?-3:a.o[b]))}}a.w==-8&&xX.Fd(a,-9)};xX.od=function od(a,b){var c,d,e,f,g,h,i,j,k,l,m,n,o,p;n=new xX.Nd;c=new xX.Nd;f=new xX.Nd;l=new MX.oO;k=new MX.oO;d=xX.ri(a.H,0,b);e=xX.ri(a.H,1,b);((xX.ii(a.H,d)|xX.ii(a.H,e))&vY)!=0;xX.rp(a,d,e,xX.dh(a.M,xX.ki(a.H,d)),xX.eh(a.M,xX.li(a.H,d)),xX.dh(a.M,xX.ki(a.H,e)),xX.eh(a.M,xX.li(a.H,e)));!xX.dj(a.H,d)&&!xX.dj(a.H,e)&&((xX.ii(a.H,d)|xX.ii(a.H,e))&vY)!=0&&xX.Fd(a,-8);if(!a.n[d]){n.a=xX.dh(a.M,xX.ki(a.H,d));n.c=xX.eh(a.M,xX.li(a.H,d))}else{n.a=a.n[d].a;n.c=a.n[d].b}if(!a.n[e]){n.b=xX.dh(a.M,xX.ki(a.H,e));n.d=xX.eh(a.M,xX.li(a.H,e))}else{n.b=a.n[e].a;n.d=a.n[e].b}if((xX.Bi(a.H,b)&OY)!=0){xX.Bd(a,n)&&xX.mp(a,n);xX.Fd(a,-9);return}g=xX.Ci(a.H,b)==64?0:xX.Ci(a.H,b)==32?1:xX.zi(a.H,b);switch(g){case 1:switch(xX.Ci(a.H,b)){case 1:xX.Bd(a,n)&&xX.Uc(a,n,d,e);break;case 17:xX.xd(a,n,d,e);break;case 9:o=n.b-n.a;p=n.d-n.c;if(xX.Ui(a.H,xX.Uk(a.H,d,e))){h=-3;i=-3}else{h=a.o[d];i=xX.$c(a,d);h==xX.Zh(a.H,d)&&(h=i)}for(j=2;j<17;j+=2){c.a=n.a+j*o/17-j*p/128;c.c=n.c+j*p/17+j*o/128;c.b=n.a+j*o/17+j*p/128;c.d=n.c+j*p/17-j*o/128;if(xX.Bd(a,c)){xX.Fd(a,j<9?h:i);xX.lp(a,c);xX.Fd(a,a.L)}}break;case 32:xX.Bd(a,n)&&xX.Vc(a,n,d,e);}break;case 0:case 2:if((a.q[d]||xX.Nk(a.H,d)==2)&&(a.q[e]||xX.Nk(a.H,e)==2)&&!xX.Ql(a.H,b)&&g==2){if(!xX.Bd(a,n))break;xX.jd(a,n.b-n.a,n.d-n.c,l);o=l.a/2;p=l.b/2;c.a=n.a+o;c.c=n.c+p;c.b=n.b+o;c.d=n.d+p;f.a=n.a-o;f.c=n.c-p;f.b=n.b-o;f.d=n.d-p;xX.Ci(a.H,b)==26&&xX.zd(c,f);xX.Uc(a,c,d,e);xX.Uc(a,f,d,e)}else if((a.q[e]||xX.Nk(a.H,e)==2)&&g==2){xX.kd(a,n,b,false)}else if((a.q[d]||xX.Nk(a.H,d)==2)&&g==2){xX.kd(a,n,b,true)}else{m=xX.Ad(a,b);m==0&&(m=1);c.a=n.a;c.c=n.c;c.b=n.b;c.d=n.d;xX.jd(a,n.b-n.a,n.d-n.c,l);if(m>0){f.a=n.a+l.a;f.c=n.c+l.b;f.b=n.b+l.a;f.d=n.d+l.b;if(xX.hd(a,d,e,1,k)||xX.Xk(a.H,d)>1){f.a+=k.a+l.b;f.c+=k.b-l.a}if(xX.hd(a,e,d,-1,k)||xX.Xk(a.H,e)>1){f.b+=k.a-l.b;f.d+=k.b+l.a}}else{f.a=n.a-l.a;f.c=n.c-l.b;f.b=n.b-l.a;f.d=n.d-l.b;if(xX.hd(a,d,e,-1,k)||xX.Xk(a.H,d)>1){f.a+=k.a+l.b;f.c+=k.b-l.a}if(xX.hd(a,e,d,1,k)||xX.Xk(a.H,e)>1){f.b+=k.a-l.b;f.d+=k.b+l.a}}xX.Ci(a.H,b)==26&&xX.zd(c,f);xX.Bd(a,c)&&xX.Uc(a,c,d,e);g==2?xX.Bd(a,f)&&xX.Uc(a,f,d,e):xX.Bd(a,f)&&xX.Sc(a,f,d,e)}break;case 3:if(xX.Bd(a,n)){xX.Uc(a,n,d,e);xX.jd(a,n.b-n.a,n.d-n.c,l);c.a=n.a+l.a;c.c=n.c+l.b;c.b=n.b+l.a;c.d=n.d+l.b;xX.Uc(a,c,d,e);c.a=n.a-l.a;c.c=n.c-l.b;c.b=n.b-l.a;c.d=n.d-l.b;xX.Uc(a,c,d,e)}}a.w==-8&&xX.Fd(a,-9)};xX.pd=function pd(a){var 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hY(){PY.cY.call(this,'UTF-8')};cP(151,114,z1,PY.hY);LY.nO=NQ(151);LY.$K=PQ('C');LY.pO=PQ('S');LY.bL=PQ('I');LY.qO=PQ('Z');LY._K=PQ('D');LY.aL=PQ('F');LY.ZK=PQ('B');LY.cL=PQ('J');_=iP('OCL.DrugScoreCalculator',XY.Iv);_.calculate=XY.Jv;XY.Mv();_=iP('OCL.DruglikenessPredictor',XY.Nv);_.DRUGLIKENESS_UNKNOWN=XY.Kv;YY.Qz();_=iP('OCL.Molecule',YY.Tz);_.CANONIZER_ASSIGN_PARITIES_TO_TETRAHEDRAL_N=YY.ww;_.CANONIZER_CONSIDER_DIASTEREOTOPICITY=YY.xw;_.CANONIZER_CONSIDER_ENANTIOTOPICITY=YY.yw;_.CANONIZER_CONSIDER_STEREOHETEROTOPICITY=YY.zw;_.CANONIZER_COORDS_ARE_3D=YY.Aw;_.CANONIZER_CREATE_PSEUDO_STEREO_GROUPS=YY.Bw;_.CANONIZER_CREATE_SYMMETRY_RANK=YY.Cw;_.CANONIZER_DISTINGUISH_RACEMIC_OR_GROUPS=YY.Dw;_.CANONIZER_ENCODE_ATOM_CUSTOM_LABELS=YY.Ew;_.CANONIZER_ENCODE_ATOM_SELECTION=YY.Fw;_.FISCHER_PROJECTION_LIMIT=YY.Gw;_.STEREO_ANGLE_LIMIT=YY.Hw;_.VALIDATION_ERRORS_STEREO=YY.Iw;_.VALIDATION_ERROR_AMBIGUOUS_CONFIGURATION=YY.Jw;_.VALIDATION_ERROR_ESR_CENTER_UNKNOWN=YY.Kw;_.VALIDATION_ERROR_OVER_UNDER_SPECIFIED=YY.Lw;_.cAtomCIPParityNone=YY.Mw;_.cAtomCIPParityProblem=YY.Nw;_.cAtomCIPParityRorM=YY.Ow;_.cAtomCIPParitySorP=YY.Pw;_.cAtomColorBlue=YY.Qw;_.cAtomColorDarkGreen=YY.Rw;_.cAtomColorDarkRed=YY.Sw;_.cAtomColorGreen=YY.Tw;_.cAtomColorMagenta=YY.Uw;_.cAtomColorNone=YY.Vw;_.cAtomColorOrange=YY.Ww;_.cAtomColorRed=YY.Xw;_.cAtomLabel=YY.Yw;_.cAtomParity1=YY.Zw;_.cAtomParity2=YY.$w;_.cAtomParityIsPseudo=YY._w;_.cAtomParityNone=YY.ax;_.cAtomParityUnknown=YY.bx;_.cAtomQFAny=YY.cx;_.cAtomQFAromState=YY.dx;_.cAtomQFAromStateBits=YY.ex;_.cAtomQFAromStateShift=YY.fx;_.cAtomQFAromatic=YY.gx;_.cAtomQFCharge=YY.hx;_.cAtomQFChargeBits=YY.ix;_.cAtomQFChargeShift=YY.jx;_.cAtomQFExcludeGroup=YY.kx;_.cAtomQFFlatNitrogen=YY.lx;_.cAtomQFHydrogen=YY.mx;_.cAtomQFHydrogenBits=YY.nx;_.cAtomQFHydrogenShift=YY.ox;_.cAtomQFMatchStereo=YY.px;_.cAtomQFMoreNeighbours=YY.qx;_.cAtomQFNarrowing=YY.rx;_.cAtomQFNeighbourBits=YY.sx;_.cAtomQFNeighbourShift=YY.tx;_.cAtomQFNeighbours=YY.ux;_.cAtomQFNoMoreNeighbours=YY.vx;_.cAtomQFNoOfBits=YY.wx;_.cAtomQFNot0Hydrogen=YY.xx;_.cAtomQFNot0Neighbours=YY.yx;_.cAtomQFNot0PiElectrons=YY.zx;_.cAtomQFNot1Hydrogen=YY.Ax;_.cAtomQFNot1Neighbour=YY.Bx;_.cAtomQFNot1PiElectron=YY.Cx;_.cAtomQFNot2Hydrogen=YY.Dx;_.cAtomQFNot2Neighbours=YY.Ex;_.cAtomQFNot2PiElectrons=YY.Fx;_.cAtomQFNot2RingBonds=YY.Gx;_.cAtomQFNot3Hydrogen=YY.Hx;_.cAtomQFNot3Neighbours=YY.Ix;_.cAtomQFNot3RingBonds=YY.Jx;_.cAtomQFNot4Neighbours=YY.Kx;_.cAtomQFNot4RingBonds=YY.Lx;_.cAtomQFNotAromatic=YY.Mx;_.cAtomQFNotChain=YY.Nx;_.cAtomQFNotCharge0=YY.Ox;_.cAtomQFNotChargeNeg=YY.Px;_.cAtomQFNotChargePos=YY.Qx;_.cAtomQFPiElectronBits=YY.Rx;_.cAtomQFPiElectronShift=YY.Sx;_.cAtomQFPiElectrons=YY.Tx;_.cAtomQFRingSize=YY.Ux;_.cAtomQFRingSizeBits=YY.Vx;_.cAtomQFRingSizeShift=YY.Wx;_.cAtomQFRingState=YY.Xx;_.cAtomQFRingStateBits=YY.Yx;_.cAtomQFRingStateShift=YY.Zx;_.cAtomQFSimpleFeatures=YY.$x;_.cAtomRadicalState=YY._x;_.cAtomRadicalStateD=YY.ay;_.cAtomRadicalStateNone=YY.by;_.cAtomRadicalStateS=YY.cy;_.cAtomRadicalStateShift=YY.dy;_.cAtomRadicalStateT=YY.ey;_.cBondCIPParityEorP=YY.fy;_.cBondCIPParityNone=YY.gy;_.cBondCIPParityProblem=YY.hy;_.cBondCIPParityZorM=YY.iy;_.cBondParityEor1=YY.jy;_.cBondParityNone=YY.ky;_.cBondParityUnknown=YY.ly;_.cBondParityZor2=YY.my;_.cBondQFAllFeatures=YY.ny;_.cBondQFAromState=YY.oy;_.cBondQFAromStateBits=YY.py;_.cBondQFAromStateShift=YY.qy;_.cBondQFAromatic=YY.ry;_.cBondQFBondTypes=YY.sy;_.cBondQFBondTypesBits=YY.ty;_.cBondQFBondTypesShift=YY.uy;_.cBondQFBridge=YY.vy;_.cBondQFBridgeBits=YY.wy;_.cBondQFBridgeMin=YY.xy;_.cBondQFBridgeMinBits=YY.yy;_.cBondQFBridgeMinShift=YY.zy;_.cBondQFBridgeShift=YY.Ay;_.cBondQFBridgeSpan=YY.By;_.cBondQFBridgeSpanBits=YY.Cy;_.cBondQFBridgeSpanShift=YY.Dy;_.cBondQFDelocalized=YY.Ey;_.cBondQFDouble=YY.Fy;_.cBondQFMatchStereo=YY.Gy;_.cBondQFMetalLigand=YY.Hy;_.cBondQFNarrowing=YY.Iy;_.cBondQFNoOfBits=YY.Jy;_.cBondQFNotAromatic=YY.Ky;_.cBondQFNotRing=YY.Ly;_.cBondQFRing=YY.My;_.cBondQFRingSize=YY.Ny;_.cBondQFRingSizeBits=YY.Oy;_.cBondQFRingSizeShift=YY.Py;_.cBondQFRingState=YY.Qy;_.cBondQFRingStateBits=YY.Ry;_.cBondQFRingStateShift=YY.Sy;_.cBondQFSimpleFeatures=YY.Ty;_.cBondQFSingle=YY.Uy;_.cBondQFTriple=YY.Vy;_.cBondTypeCross=YY.Wy;_.cBondTypeDeleted=YY.Xy;_.cBondTypeDelocalized=YY.Yy;_.cBondTypeDouble=YY.Zy;_.cBondTypeDown=YY.$y;_.cBondTypeIncreaseOrder=YY._y;_.cBondTypeMetalLigand=YY.az;_.cBondTypeSingle=YY.bz;_.cBondTypeTriple=YY.cz;_.cBondTypeUp=YY.dz;_.cChiralityDiastereomers=YY.ez;_.cChiralityEpimers=YY.fz;_.cChiralityIsomerCountMask=YY.gz;_.cChiralityKnownEnantiomer=YY.hz;_.cChiralityMeso=YY.iz;_.cChiralityNotChiral=YY.jz;_.cChiralityRacemic=YY.kz;_.cChiralityUnknown=YY.lz;_.cChiralityUnknownEnantiomer=YY.mz;_.cDefaultAtomValence=YY.nz;_.cESRGroupBits=YY.oz;_.cESRMaxGroups=YY.pz;_.cESRTypeAbs=YY.qz;_.cESRTypeAnd=YY.rz;_.cESRTypeOr=YY.sz;_.cHelperBitCIP=YY.tz;_.cHelperBitIncludeNitrogenParities=YY.uz;_.cHelperBitNeighbours=YY.vz;_.cHelperBitParities=YY.wz;_.cHelperBitRings=YY.xz;_.cHelperBitSymmetryDiast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KY=(OY.kI(),nI);var gwtOnLoad=gwtOnLoad=YO;WO(lP);ZO('permProps',[[['locale','default'],['user.agent','safari']]]);$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 = '5.7.0'; + toReturn.version = '5.8.0'; return toReturn; } diff --git a/dist/openchemlib-full.js b/dist/openchemlib-full.js index c5e05964..8482ca63 100644 --- a/dist/openchemlib-full.js +++ b/dist/openchemlib-full.js @@ -1,7 +1,7 @@ /** * openchemlib - Manipulate molecules - * @version v5.7.0 - * @date 2018-12-02T10:48:48.948Z + * @version v5.8.0 + * @date 2018-12-09T14:03:22.154Z * @link https://github.com/cheminfo/openchemlib-js * @license BSD-3-Clause */ @@ -24,136 +24,136 @@ var $moduleName, $moduleBase; // Start GWT code -var lAb='object',mAb='anonymous',nAb='fnStack',oAb='\n',pAb={4:1,9:1,5:1,7:1},qAb='Unknown',rAb='boolean',sAb='number',tAb='string',uAb='function',vAb=2147483647,wAb='__java$exception',xAb='For input string: "',yAb='null',zAb=-2147483648,AAb=524288,BAb=1048576,CAb='__noinit__',DAb={4:1,18:1,24:1},EAb=4096,FAb=16384,GAb={4:1,9:1,14:1,5:1,11:1,7:1,13:1},HAb=65536,IAb=65535,JAb=10000,KAb=', length: ',LAb='Index: ',MAb=', Size: ',NAb='fromIndex: ',OAb=', toIndex: ',PAb={8:1,4:1,5:1},QAb=16777215,RAb=0.30000001192092896,SAb={19:1,4:1,5:1},TAb={15:1,4:1,5:1},UAb=536870912,VAb=2.617993878,WAb=3.665191429,XAb=6.283185307179586,YAb=3.141592653589793,ZAb=1.5707963267948966,$Ab=1920,_Ab=1024,aBb=234881024,bBb=167772160,cBb=100663296,dBb=201326592,eBb=114688,fBb=4063232,gBb=3801088,hBb=3538944,iBb=3014656,jBb=2097152,kBb=393216,lBb=917504,mBb=1966080,nBb=29360128,oBb=268435456,pBb=2048,qBb=-1.5707963267948966,rBb=32640,sBb=1572864,tBb=229376,uBb=-2.0943951023931953,vBb=1.0471975511965976,wBb=0.5235987755982988,xBb={4:1,5:1,7:1},yBb=262144,zBb={4:1,5:1},ABb='unsupported atomicNo:',BBb=8192,CBb={l:0,m:0,h:64},DBb='Bit already set!',EBb={l:0,m:0,h:128},FBb={50:1,4:1,9:1,5:1,7:1},GBb={4:1,5:1,11:1,7:1},HBb=-16777216,IBb={10:1,4:1,5:1},JBb=131072,KBb=196608,LBb=-65536,MBb=4.9E-324,NBb=1.7976931348623157E308,OBb='??',PBb={164:1,4:1,9:1,5:1,7:1},QBb=-268435456,RBb=65011712,SBb=3072,TBb=126976,UBb=67108864,VBb=134217728,WBb=16777216,XBb=-66584577,YBb=-3.141592653589793,ZBb=0.7853981633974483,$Bb=3.061592653589793,_Bb={12:1,4:1,5:1,7:1},aCb=281.17,bCb=289.19,cCb=294.21,dCb='ATOMS',eCb='M END',fCb='$$$$',gCb='M V30 ',hCb=')\n',iCb='M V30 MDLV30/STEREL',jCb='M V30 MDLV30/STERAC',kCb=3.4028234663852886E38,lCb=32768,mCb=4194303,nCb=239060990,oCb='" ',pCb='stroke-width:',qCb='class="event" ',rCb='Assignment of aromatic double bonds failed',sCb={100:1,4:1},tCb='Members of ESR groups must only be stereo centers with known configuration.',uCb='Ambiguous configuration at stereo center because of 2 parallel 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9:o=n.b-n.a;p=n.d-n.c;if(yzb.mj(a.I,yzb.ml(a.I,d,e))){h=-3;i=-3}else{h=a.o[d];i=yzb._c(a,d);h==yzb.ri(a.I,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(yzb.Cd(a,c)){yzb.Gd(a,j<9?h:i);a.ib(c);yzb.Gd(a,a.M)}}break;case 32:yzb.Cd(a,n)&&yzb.Wc(a,n,d,e);}break;case 0:case 2:if((a.q[d]||yzb.fl(a.I,d)==2)&&(a.q[e]||yzb.fl(a.I,e)==2)&&!yzb.im(a.I,b)&&g==2){if(!yzb.Cd(a,n))break;yzb.kd(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;yzb.Wi(a.I,b)==26&&yzb.Ad(c,f);yzb.Vc(a,c,d,e);yzb.Vc(a,f,d,e)}else if((a.q[e]||yzb.fl(a.I,e)==2)&&g==2){yzb.ld(a,n,b,false)}else 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e,f,g,h,i,j,k,l,m,n,o;if(c==0){l=b.a;n=b.c;m=b.b;o=b.d}else{l=b.b;n=b.d;m=b.a;o=b.c}k=Bzb.vt(a.W,d);i=m>l?k.c+k.b:k.c;j=o>n?k.d+k.a:k.d;e=m-l;f=o-n;if($wnd.Math.abs(e)>$wnd.Math.abs(f)){if(n==o){g=i;h=n}else{g=l+e*(j-n)/f;if(m>l==i>g){h=j}else{g=i;h=n+f*(i-l)/e}}}else{if(l==m){g=l;h=j}else{h=n+f*(i-l)/e;if(o>n==j>h){g=i}else{g=l+e*(j-n)/f;h=j}}}if(c==0){b.a=g;b.c=h}else{b.b=g;b.d=h}};yzb.Ed=function Ed(a){var b,c,d;if(a.I.o==0)return;yzb.Fq(a.I,(a.C&256)!=0?31:(a.C&512)!=0?47:(a.C&_Ab)!=0?79:15);yzb.Rc(a);c=false;a.o=o5(tzb.H6,PAb,6,a.I.o,15,1);for(b=0;bb.d+b.a-e&&(a.v.b=b.d+b.a-e);break;case AAb:if(b){a.v.a=b.c+b.b/2;a.v.b=b.d+e;break}case yBb:a.v.a=a.u.c+a.u.b/2;a.v.b=a.u.d-e;!!b&&a.v.byzb.wh(a.N,yzb.Ei(a.I,b))&&(e=yzb.wh(a.N,yzb.Ei(a.I,b)));cyzb.xh(a.N,yzb.Fi(a.I,b))&&(f=yzb.xh(a.N,yzb.Fi(a.I,b)));d1){if(!yzb.Zd(a,c,false)){Q=false;break}}else{S=V==5?yzb.Wd(a,c,false):yzb.Xd(a,c,false);if(yzb.Zd(a,c,false)){if(N0){yzb.Yd(a,O,true);yzb.ie(a,O)}}}}}};yzb.Wd=function Wd(a,b,c){if(yzb.Hi(a.e,b)==7){if(yzb.bl(a.e,b)==3)return 6;else if(yzb.pl(a.e,b)==2)return 4}else if(yzb.Hi(a.e,b)==8){return 10}else if(yzb.Hi(a.e,b)==15||yzb.Hi(a.e,b)==33){if(yzb.pl(a.e,b)==3)return 8}else if(yzb.Hi(a.e,b)==16||yzb.Hi(a.e,b)==34){if(yzb.pl(a.e,b)==2)return 12}else if(yzb.Hi(a.e,b)==6){c&&yzb.Rj(a.e,b,-1);return yzb.bl(a.e,b)!=yzb.cl(a.e,b)?2:3}return 0};yzb.Xd=function Xd(a,b,c){if(a.a){if(yzb.bl(a.e,b)!=3)return 0}else{if(yzb.bl(a.e,b)>3)return 0}if(yzb.Hi(a.e,b)==6){c&&yzb.Rj(a.e,b,1);return 2}if(yzb.Hi(a.e,b)==5){return 4}return 0};yzb.Yd=function Yd(a,b,c){if(yzb.qi(a.e,b)!=0)return 0;if(a.a){if(yzb.Hi(a.e,b)==5){if(yzb.Gl(a.e,b)!=2)return 0;c&&yzb.Rj(a.e,b,1);return 1}if(yzb.Hi(a.e,b)==7){if(yzb.Gl(a.e,b)!=2)return 0;c&&yzb.Rj(a.e,b,-1);return yzb._d(a,b)?6:3}if(yzb.Hi(a.e,b)==8){if(yzb.Gl(a.e,b)!=1)return 0;c&&yzb.Rj(a.e,b,-1);return yzb._d(a,b)?7:4}if(yzb.Hi(a.e,b)==16){if(yzb.Gl(a.e,b)!=1)return 0;c&&yzb.Rj(a.e,b,-1);return 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false;if((a.s[b]&EAb)!=0){if(a.k[b]!=1)return false;if(yzb.il(a,b,7)!=1)return false;u=(yzb.Fq(a,3),a.n);for(s=0;s0}break}}return false}if(a.k[b]>1)return false;if(a.k[b]==1){m=-1;A=0;for(i=0;i=0}for(h=0;h3&&(r=3);(c&512)==0&&r>1&&(r=1);g=$fb(g,tzb.hgb(r<<4))}(c&_Ab)!=0&&(a.s[f]&8)!=0&&(g=$fb(g,64));(c&pBb)!=0&&(a.s[f]&EAb)!=0&&(g=$fb(g,128));t=$fb(g,qgb(i,8));n=0;while(egb(t,p[n])<0)++n;for(o=l;o>n;o--)p[o]=p[o-1];p[n]=t}q=a.g[b]<4?a.g[b]:4;e=0;for(m=0;m9&&(s=9);s>2&&(s-=2);e=pgb(e,tzb.hgb(s<<4))}else (c&1)!=0&&(a.s[b]&8)!=0&&(e=pgb(e,64));(c&4)!=0&&(a.s[b]&EAb)!=0&&(e=$fb(e,128));(c&8)!=0&&(a.s[b]&BBb)!=0&&(e=$fb(e,256));(c&16)!=0&&(a.s[b]&FAb)!=0&&(e=$fb(e,512));if(ogb(_fb(e,CBb),0)){j=new uzb.lX(DBb);uzb.TW(j,(uzb.mrb(),uzb.lrb),'')}if(ogb(_fb(e,EBb),0)){j=new uzb.lX(DBb);uzb.TW(j,(uzb.mrb(),uzb.lrb),'')}if((c&EAb)!=0){yzb.ne(a,b)&&(e=$fb(e,CBb));d=false;if(yzb.qe(a,b)){for(k=0;k15){yzb.rf(a,c);b-=16}yzb.lf(a,1,1);yzb.lf(a,b,4);yzb.lf(a,j,d);for(h=0;h>g,f)}}return 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0;yzb.np(a,c);d=o5(tzb.Ufb,TAb,6,a.A.d,16,1);a.w=o5(tzb.H6,PAb,6,a.d.d,15,1);Bzb.Aub(a.w);h=o5(tzb.H6,PAb,6,a.t,15,1);Bzb.Dub(h,h.length,-1);f=0;while(true){k=a.q[f]==-1?a.A.d:yzb.cl(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(yzb.Wo(a,h[f],a.o[f])){a.w[a.o[f]]=h[f];d[h[f]]=true;++f}}}else{if(yzb.ol(a.A,a.w[a.q[f]],h[f])>=a.A.d)continue;e=yzb.ol(a.A,a.w[a.q[f]],h[f]);if(a.p[f]){e==a.w[a.o[f]]&&yzb.Xo(a,yzb.ql(a.A,a.w[a.q[f]],h[f]),a.r[f])&&++f}else{if(!d[e]){if(yzb.Wo(a,e,a.o[f])&&yzb.Xo(a,yzb.ql(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(yzb.bp(a,false)&&yzb._o(a,false)&&yzb.$o(a,d,false)){if(b==1&&a.j==0)return 1;i=false;if(a.j!=0){l=yzb.up(a.w,a.w.length);xzb.fzb(l).sort(xzb.fzb(Jgb(Bzb.Xub.prototype.Dd,Bzb.Xub,[])));if(Bzb.Xxb(a.c,l)){i=true}else if(yzb.ap(a,d,h)){Bzb.Vxb(a.c,l);m=o5(tzb.H6,PAb,6,l.length,15,1);for(g=a.v.a.length-1;g>=0;g--){j=Bzb.vt(a.v,g);uzb.nrb(j,m,m.length);xzb.fzb(m).sort(xzb.fzb(Jgb(Bzb.Xub.prototype.Dd,Bzb.Xub,[])));Qzb.lU(m,l)==0&&Bzb.Bt(a.v,g)}i=true}}if(!i){yzb.Vo(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};yzb.dp=function dp(a,b){var c,d,e,f,g,h,i,j;i=0;if(a.I){(a.s[b]&EAb)!=0&&(i|=2);j=(d=a.s[b]&SBb,d==0?0:d==_Ab?2:d==pBb?3:4);if(j!=0){i|=8;j>2&&(i|=16);j>3&&(i|=32)}c=a.q[b];c<0?(i|=dBb):c>0&&(i|=cBb);f=a.g[b];switch(f){case 0:break;case 1:i|=JBb;break;case 2:i|=kBb;break;case 3:i|=lBb;break;default:i|=mBb;}}else{(a.s[b]&EAb)!=0?(i|=2):(i|=4);j=(d=a.s[b]&SBb,d==0?0:d==_Ab?2:d==pBb?3:4);j==0?(i|=112):j==2?(i|=104):j==3?(i|=88):(i|=56);c=a.q[b];c==0?(i|=bBb):c<0?(i|=dBb):c>0&&(i|=cBb);e=a.c[b]-a.g[b]+yzb.Bl(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|=gBb;break;case 2:i|=hBb;break;case 3:i|=iBb;break;default:i|=mBb;}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|=FAb);g>1&&(i|=lCb);return i};yzb.ep=function ep(a,b){var c;c=0;if((a.C[b]&512)!=0||a.F[b]==64)c|=8;else switch(yzb.Ti(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|=AAb):a.I||(c|=BAb);return c};yzb.fp=function fp(a,b,c){var d,e,f,g,h,i,j,k,l,m;h=false;for(g=0;g<2;g++){d=yzb.Li(a.d,g,b);k=a.w[d];if(yzb.pl(a.d,d)==2){if(yzb.pl(a.A,k)==2)continue;e=-1;for(j=0;j<2;j++)yzb.ql(a.d,d,j)!=b&&(e=yzb.ol(a.d,d,j));m=0;l=o5(tzb.H6,PAb,6,2,15,1);for(i=0;i<3;i++)yzb.ql(a.A,k,i)!=c&&(l[m++]=yzb.ol(a.A,k,i));a.w[e]!=l[0]&&(h=!h)}else if(yzb.pl(a.d,d)==3&&yzb.pl(a.A,k)==3){e=o5(tzb.H6,PAb,6,2,15,1);f=0;for(i=0;i<3;i++)yzb.ql(a.d,d,i)!=b&&(e[f++]=yzb.ol(a.d,d,i));a.w[e[0]]>a.w[e[1]]^e[0]>e[1]&&(h=!h)}}return h};yzb.gp=function gp(a){return yzb.cp(a,1,a.b)>0};yzb.hp=function hp(a,b){var c;for(c=0;cc)return false}return true};yzb.jp=function jp(a,b){var c,d,e,f,g,h,i,j;g=false;if(yzb.fl(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};yzb.kp=function kp(a,b){var c,d,e,f;e=0;f=0;while(e0&&(d[c/32|0]|=1<<31-c%32)}return d};yzb.Ap=function Ap(a,b){var c,d;if(!b)return null;d=o5(tzb.I6,zBb,6,(yzb.wp.length+63)/64|0,14,1);b=yzb.Ep(b);yzb.mp(a.j,b);for(c=0;c0&&(d[c/64|0]=pgb(d[c/64|0],qgb(1,63-c%64)))}return d};yzb.Bp=function Bp(){var a,b;if(yzb.xp==null){b=new yzb.Wm(false);yzb.xp=o5(tzb.v7,pAb,36,yzb.wp.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 uzb.Yqb(xzb.Myb(b,0,(f=b.length,xzb.Jyb(),f)))};yzb.Jp=function Jp(a){yzb.yp();var b,c,d,e;if(xzb.fzb(a).length==0||(xzb.fzb(a).length&7)!=0)return null;d=o5(tzb.H6,PAb,6,xzb.fzb(a).length/8|0,15,1);for(c=0;c16&&(b-=7);d[e]<<=4;d[e]+=b}return d};yzb.Kp=function Kp(a,b){yzb.yp();var c,d,e,f;f=0;d=0;e=0;for(c=0;c\n';g='