QUESTDB_website/js/ChemDoodleWeb.js

//
// ChemDoodle Web Components 9.1.0
//
// https://web.chemdoodle.com
//
// Copyright 2009-2020 iChemLabs, LLC.  All rights reserved.
//
// The ChemDoodle Web Components library is licensed under version 3
// of the GNU GENERAL PUBLIC LICENSE.
//
// You may redistribute it and/or modify it under the terms of the
// GNU General Public License as published by the Free Software Foundation,
// either version 3 of the License, or (at your option) any later version.
//
// As an exception to the GPL, you may distribute this packed form of
// the code without the copy of the GPL license normally required,
// provided you include this license notice and a URL through which
// recipients can access the corresponding unpacked source code. 
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
// GNU General Public License for more details.
//
// ChemDoodle Web Components employs 3rd party libraries under the MIT
// license. For a full list with links to the original source, go to:
// https://web.chemdoodle.com/installation/download/#libraries
//
// Please contact iChemLabs <https://www.ichemlabs.com/contact-us> for
// alternate licensing options.
//
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a){if(!a||c===a){a=c[1];var b=c[2],d=c[5];c[1]=c[3];c[2]=c[6];c[3]=a;c[5]=c[7];c[6]=b;c[7]=d;return c}a[0]=c[0];a[1]=c[3];a[2]=c[6];a[3]=c[1];a[4]=c[4];a[5]=c[7];a[6]=c[2];a[7]=c[5];a[8]=c[8];return a},toMat4:function(c,a){a||(a=m.create());a[15]=1;a[14]=0;a[13]=0;a[12]=0;a[11]=0;a[10]=c[8];a[9]=c[7];a[8]=c[6];a[7]=0;a[6]=c[5];a[5]=c[4];a[4]=c[3];a[3]=0;a[2]=c[2];a[1]=c[1];a[0]=c[0];return a},str:function(c){return"["+c[0]+", "+c[1]+", "+c[2]+", "+c[3]+", "+c[4]+", "+c[5]+", "+c[6]+", "+c[7]+", "+
c[8]+"]"}},m={create:function(c){var a=new e(16);c&&(a[0]=c[0],a[1]=c[1],a[2]=c[2],a[3]=c[3],a[4]=c[4],a[5]=c[5],a[6]=c[6],a[7]=c[7],a[8]=c[8],a[9]=c[9],a[10]=c[10],a[11]=c[11],a[12]=c[12],a[13]=c[13],a[14]=c[14],a[15]=c[15]);return a},createFrom:function(c,a,b,d,g,h,m,l,v,f,k,x,u,w,r,n){var p=new e(16);p[0]=c;p[1]=a;p[2]=b;p[3]=d;p[4]=g;p[5]=h;p[6]=m;p[7]=l;p[8]=v;p[9]=f;p[10]=k;p[11]=x;p[12]=u;p[13]=w;p[14]=r;p[15]=n;return p},set:function(c,a){a[0]=c[0];a[1]=c[1];a[2]=c[2];a[3]=c[3];a[4]=c[4];
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a[12])&&1E-6>Math.abs(c[13]-a[13])&&1E-6>Math.abs(c[14]-a[14])&&1E-6>Math.abs(c[15]-a[15])},identity:function(c){c||(c=m.create());c[0]=1;c[1]=0;c[2]=0;c[3]=0;c[4]=0;c[5]=1;c[6]=0;c[7]=0;c[8]=0;c[9]=0;c[10]=1;c[11]=0;c[12]=0;c[13]=0;c[14]=0;c[15]=1;return c},transpose:function(c,a){if(!a||c===a){a=c[1];var b=c[2],d=c[3],g=c[6],h=c[7],p=c[11];c[1]=c[4];c[2]=c[8];c[3]=c[12];c[4]=a;c[6]=c[9];c[7]=c[13];c[8]=b;c[9]=g;c[11]=c[14];c[12]=d;c[13]=h;c[14]=p;return c}a[0]=c[0];a[1]=c[4];a[2]=c[8];a[3]=c[12];
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a){a||(a=c);var b=c[0],d=c[1],g=c[2],h=c[3],e=c[4],p=c[5],m=c[6],l=c[7],v=c[8],f=c[9],k=c[10],x=c[11],u=c[12],w=c[13],r=c[14];c=c[15];var n=b*p-d*e,z=b*m-g*e,y=b*l-h*e,q=d*m-g*p,V=d*l-h*p,Y=g*l-h*m,T=v*w-f*u,R=v*r-k*u,N=v*c-x*u,S=f*r-k*w,aa=f*c-x*w,Z=k*c-x*r,I=n*Z-z*aa+y*S+q*N-V*R+Y*T;if(!I)return null;I=1/I;a[0]=(p*Z-m*aa+l*S)*I;a[1]=(-d*Z+g*aa-h*S)*I;a[2]=(w*Y-r*V+c*q)*I;a[3]=(-f*Y+k*V-x*q)*I;a[4]=(-e*Z+m*N-l*R)*I;a[5]=(b*Z-g*N+h*R)*I;a[6]=(-u*Y+r*y-c*z)*I;a[7]=(v*Y-k*y+x*z)*I;a[8]=(e*aa-p*N+l*
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var r=c[8];var n=c[9];var A=c[10];var z=c[11];var y=g*g*p+l;var q=h*g*p+b*m;var C=b*g*p-h*m;var T=g*h*p-b*m;var R=h*h*p+l;var N=b*h*p+g*m;var S=g*b*p+h*m;g=h*b*p-g*m;h=b*b*p+l;d?c!==d&&(d[12]=c[12],d[13]=c[13],d[14]=c[14],d[15]=c[15]):d=c;d[0]=a*y+k*q+r*C;d[1]=e*y+x*q+n*C;d[2]=v*y+u*q+A*C;d[3]=f*y+w*q+z*C;d[4]=a*T+k*R+r*N;d[5]=e*T+x*R+n*N;d[6]=v*T+u*R+A*N;d[7]=f*T+w*R+z*N;d[8]=a*S+k*g+r*h;d[9]=e*S+x*g+n*h;d[10]=v*S+u*g+A*h;d[11]=f*S+w*g+z*h;return d},rotateX:function(c,a,b){var d=Math.sin(a);a=Math.cos(a);
var g=c[4],h=c[5],e=c[6],m=c[7],l=c[8],p=c[9],v=c[10],f=c[11];b?c!==b&&(b[0]=c[0],b[1]=c[1],b[2]=c[2],b[3]=c[3],b[12]=c[12],b[13]=c[13],b[14]=c[14],b[15]=c[15]):b=c;b[4]=g*a+l*d;b[5]=h*a+p*d;b[6]=e*a+v*d;b[7]=m*a+f*d;b[8]=g*-d+l*a;b[9]=h*-d+p*a;b[10]=e*-d+v*a;b[11]=m*-d+f*a;return b},rotateY:function(c,a,b){var d=Math.sin(a);a=Math.cos(a);var g=c[0],h=c[1],e=c[2],m=c[3],l=c[8],p=c[9],v=c[10],f=c[11];b?c!==b&&(b[4]=c[4],b[5]=c[5],b[6]=c[6],b[7]=c[7],b[12]=c[12],b[13]=c[13],b[14]=c[14],b[15]=c[15]):
b=c;b[0]=g*a+l*-d;b[1]=h*a+p*-d;b[2]=e*a+v*-d;b[3]=m*a+f*-d;b[8]=g*d+l*a;b[9]=h*d+p*a;b[10]=e*d+v*a;b[11]=m*d+f*a;return b},rotateZ:function(c,a,b){var d=Math.sin(a);a=Math.cos(a);var g=c[0],h=c[1],e=c[2],m=c[3],l=c[4],p=c[5],v=c[6],f=c[7];b?c!==b&&(b[8]=c[8],b[9]=c[9],b[10]=c[10],b[11]=c[11],b[12]=c[12],b[13]=c[13],b[14]=c[14],b[15]=c[15]):b=c;b[0]=g*a+l*d;b[1]=h*a+p*d;b[2]=e*a+v*d;b[3]=m*a+f*d;b[4]=g*-d+l*a;b[5]=h*-d+p*a;b[6]=e*-d+v*a;b[7]=m*-d+f*a;return b},frustum:function(c,a,b,d,g,h,e){e||(e=
m.create());var l=a-c,p=d-b,v=h-g;e[0]=2*g/l;e[1]=0;e[2]=0;e[3]=0;e[4]=0;e[5]=2*g/p;e[6]=0;e[7]=0;e[8]=(a+c)/l;e[9]=(d+b)/p;e[10]=-(h+g)/v;e[11]=-1;e[12]=0;e[13]=0;e[14]=-(h*g*2)/v;e[15]=0;return e},perspective:function(c,a,b,d,g){c=b*Math.tan(c*Math.PI/360);a*=c;return m.frustum(-a,a,-c,c,b,d,g)},ortho:function(c,a,b,d,g,h,e){e||(e=m.create());var l=a-c,p=d-b,v=h-g;e[0]=2/l;e[1]=0;e[2]=0;e[3]=0;e[4]=0;e[5]=2/p;e[6]=0;e[7]=0;e[8]=0;e[9]=0;e[10]=-2/v;e[11]=0;e[12]=-(c+a)/l;e[13]=-(d+b)/p;e[14]=-(h+
g)/v;e[15]=1;return e},lookAt:function(c,a,b,d){d||(d=m.create());var g=c[0],h=c[1];c=c[2];var e=b[0];var l=b[1];var p=b[2];var v=a[0];b=a[1];var f=a[2];if(g===v&&h===b&&c===f)return m.identity(d);a=g-v;b=h-b;v=c-f;var k=1/Math.sqrt(a*a+b*b+v*v);a*=k;b*=k;v*=k;f=l*v-p*b;p=p*a-e*v;e=e*b-l*a;(k=Math.sqrt(f*f+p*p+e*e))?(k=1/k,f*=k,p*=k,e*=k):e=p=f=0;l=b*e-v*p;var x=v*f-a*e;var u=a*p-b*f;(k=Math.sqrt(l*l+x*x+u*u))?(k=1/k,l*=k,x*=k,u*=k):u=x=l=0;d[0]=f;d[1]=l;d[2]=a;d[3]=0;d[4]=p;d[5]=x;d[6]=b;d[7]=0;
d[8]=e;d[9]=u;d[10]=v;d[11]=0;d[12]=-(f*g+p*h+e*c);d[13]=-(l*g+x*h+u*c);d[14]=-(a*g+b*h+v*c);d[15]=1;return d},fromRotationTranslation:function(c,a,b){b||(b=m.create());var d=c[0],g=c[1],h=c[2],e=c[3],l=d+d,p=g+g,v=h+h;c=d*l;var f=d*p;d*=v;var k=g*p;g*=v;h*=v;l*=e;p*=e;e*=v;b[0]=1-(k+h);b[1]=f+e;b[2]=d-p;b[3]=0;b[4]=f-e;b[5]=1-(c+h);b[6]=g+l;b[7]=0;b[8]=d+p;b[9]=g-l;b[10]=1-(c+k);b[11]=0;b[12]=a[0];b[13]=a[1];b[14]=a[2];b[15]=1;return b},str:function(c){return"["+c[0]+", "+c[1]+", "+c[2]+", "+c[3]+
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ChemDoodle.featureDetection=function(f,q,n,r,e){let k={supports_canvas:function(){return!!n.createElement("canvas").getContext},supports_canvas_text:function(){return k.supports_canvas()?"function"===typeof n.createElement("canvas").getContext("2d").fillText:!1},supports_webgl:function(){let b=n.createElement("canvas");try{if(b.getContext("webgl")||b.getContext("experimental-webgl"))return!0}catch(d){}return!1},supports_xhr2:function(){return q.support.cors},supports_touch:function(){let b=(/iPhone|iPad|iPod|Android|BlackBerry|BB10/i.test(navigator.userAgent)||
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"Iridium",77,!1,"#175487",1.41,0,3,193);f.Pt=new n("Pt","Platinum",78,!1,"#D0D0E0",1.36,1.75,0,195);f.Au=new n("Au","Gold",79,!1,"#FFD123",1.36,1.66,1,197);f.Hg=new n("Hg","Mercury",80,!1,"#B8B8D0",1.32,1.55,0,202);f.Tl=new n("Tl","Thallium",81,!1,"#A6544D",1.45,1.96,0,205);f.Pb=new n("Pb","Lead",82,!1,"#575961",1.46,2.02,4,208);f.Bi=new n("Bi","Bismuth",83,!1,"#9E4FB5",1.48,2.07,3,209);f.Po=new n("Po","Polonium",84,!1,"#AB5C00",1.4,1.97,2,0);f.At=new n("At","Astatine",85,!0,"#754F45",1.5,2.02,1,
0);f.Rn=new n("Rn","Radon",86,!1,"#428296",1.5,2.2,0,0);f.Fr=new n("Fr","Francium",87,!1,"#420066",2.6,3.48,0,0);f.Ra=new n("Ra","Radium",88,!1,"#007D00",2.21,2.83,0,0);f.Ac=new n("Ac","Actinium",89,!1,"#70ABFA",2.15,0,0,0);f.Th=new n("Th","Thorium",90,!1,"#00BAFF",2.06,0,0,232);f.Pa=new n("Pa","Protactinium",91,!1,"#00A1FF",2,0,0,231);f.U=new n("U","Uranium",92,!1,"#008FFF",1.96,1.86,0,238);f.Np=new n("Np","Neptunium",93,!1,"#0080FF",1.9,0,0,0);f.Pu=new n("Pu","Plutonium",94,!1,"#006BFF",1.87,0,
0,0);f.Am=new n("Am","Americium",95,!1,"#545CF2",1.8,0,0,0);f.Cm=new n("Cm","Curium",96,!1,"#785CE3",1.69,0,0,0);f.Bk=new n("Bk","Berkelium",97,!1,"#8A4FE3",0,0,0,0);f.Cf=new n("Cf","Californium",98,!1,"#A136D4",0,0,0,0);f.Es=new n("Es","Einsteinium",99,!1,"#B31FD4",0,0,0,0);f.Fm=new n("Fm","Fermium",100,!1,"#B31FBA",0,0,0,0);f.Md=new n("Md","Mendelevium",101,!1,"#B30DA6",0,0,0,0);f.No=new n("No","Nobelium",102,!1,"#BD0D87",0,0,0,0);f.Lr=new n("Lr","Lawrencium",103,!1,"#C70066",0,0,0,0);f.Rf=new n("Rf",
"Rutherfordium",104,!1,"#CC0059",0,0,0,0);f.Db=new n("Db","Dubnium",105,!1,"#D1004F",0,0,0,0);f.Sg=new n("Sg","Seaborgium",106,!1,"#D90045",0,0,0,0);f.Bh=new n("Bh","Bohrium",107,!1,"#E00038",0,0,0,0);f.Hs=new n("Hs","Hassium",108,!1,"#E6002E",0,0,0,0);f.Mt=new n("Mt","Meitnerium",109,!1,"#EB0026",0,0,0,0);f.Ds=new n("Ds","Darmstadtium",110,!1,"#000000",0,0,0,0);f.Rg=new n("Rg","Roentgenium",111,!1,"#000000",0,0,0,0);f.Cn=new n("Cn","Copernicium",112,!1,"#000000",0,0,0,0);f.Nh=new n("Nh","Nihonium",
113,!1,"#000000",0,0,0,0);f.Fl=new n("Fl","Flerovium",114,!1,"#000000",0,0,0,0);f.Mc=new n("Mc","Moscovium",115,!1,"#000000",0,0,0,0);f.Lv=new n("Lv","Livermorium",116,!1,"#000000",0,0,0,0);f.Ts=new n("Ts","Tennessine",117,!1,"#000000",0,0,0,0);f.Og=new n("Og","Oganesson",118,!1,"#000000",0,0,0,0);f.H.pymolColor="#E6E6E6";f.C.pymolColor="#33FF33";f.N.pymolColor="#3333FF";f.O.pymolColor="#FF4D4D";f.F.pymolColor="#B3FFFF";f.S.pymolColor="#E6C640";return f}(ChemDoodle.SYMBOLS);
ChemDoodle.RESIDUE=function(f){function q(f,r,e,k,b,d){this.symbol=f;this.name=r;this.polar=e;this.aminoColor=k;this.shapelyColor=b;this.acidity=d}f=[];f.Ala=new q("Ala","Alanine",!1,"#C8C8C8","#8CFF8C",0);f.Arg=new q("Arg","Arginine",!0,"#145AFF","#00007C",1);f.Asn=new q("Asn","Asparagine",!0,"#00DCDC","#FF7C70",0);f.Asp=new q("Asp","Aspartic Acid",!0,"#E60A0A","#A00042",-1);f.Cys=new q("Cys","Cysteine",!0,"#E6E600","#FFFF70",0);f.Gln=new q("Gln","Glutamine",!0,"#00DCDC","#FF4C4C",0);f.Glu=new q("Glu",
"Glutamic Acid",!0,"#E60A0A","#660000",-1);f.Gly=new q("Gly","Glycine",!1,"#EBEBEB","#FFFFFF",0);f.His=new q("His","Histidine",!0,"#8282D2","#7070FF",1);f.Ile=new q("Ile","Isoleucine",!1,"#0F820F","#004C00",0);f.Leu=new q("Leu","Leucine",!1,"#0F820F","#455E45",0);f.Lys=new q("Lys","Lysine",!0,"#145AFF","#4747B8",1);f.Met=new q("Met","Methionine",!1,"#E6E600","#B8A042",0);f.Phe=new q("Phe","Phenylalanine",!1,"#3232AA","#534C52",0);f.Pro=new q("Pro","Proline",!1,"#DC9682","#525252",0);f.Ser=new q("Ser",
"Serine",!0,"#FA9600","#FF7042",0);f.Thr=new q("Thr","Threonine",!0,"#FA9600","#B84C00",0);f.Trp=new q("Trp","Tryptophan",!0,"#B45AB4","#4F4600",0);f.Tyr=new q("Tyr","Tyrosine",!0,"#3232AA","#8C704C",0);f.Val=new q("Val","Valine",!1,"#0F820F","#FF8CFF",0);f.Asx=new q("Asx","Asparagine/Aspartic Acid",!0,"#FF69B4","#FF00FF",0);f.Glx=new q("Glx","Glutamine/Glutamic Acid",!0,"#FF69B4","#FF00FF",0);f["*"]=new q("*","Other",!1,"#BEA06E","#FF00FF",0);f.A=new q("A","Adenine",!1,"#BEA06E","#A0A0FF",0);f.G=
new q("G","Guanine",!1,"#BEA06E","#FF7070",0);f.I=new q("I","",!1,"#BEA06E","#80FFFF",0);f.C=new q("C","Cytosine",!1,"#BEA06E","#FF8C4B",0);f.T=new q("T","Thymine",!1,"#BEA06E","#A0FFA0",0);f.U=new q("U","Uracil",!1,"#BEA06E","#FF8080",0);return f}();
(function(f,q){f.Queue=function(){this.queue=[]};f=f.Queue.prototype;f.queueSpace=0;f.getSize=function(){return this.queue.length-this.queueSpace};f.isEmpty=function(){return 0===this.queue.length};f.enqueue=function(f){this.queue.push(f)};f.dequeue=function(){let f;this.queue.length&&(f=this.queue[this.queueSpace],2*++this.queueSpace>=this.queue.length&&(this.queue=this.queue.slice(this.queueSpace),this.queueSpace=0));return f};f.getOldestElement=function(){let f;this.queue.length&&(f=this.queue[this.queueSpace]);
return f}})(ChemDoodle.structures);
(function(f,q,n){f.Point=function(f,e){this.x=f?f:0;this.y=e?e:0};f=f.Point.prototype;f.sub=function(f){this.x-=f.x;this.y-=f.y};f.add=function(f){this.x+=f.x;this.y+=f.y};f.distance=function(f){let e=f.x-this.x;f=f.y-this.y;return q.sqrt(e*e+f*f)};f.angleForStupidCanvasArcs=function(f){var e=f.x-this.x;f=f.y-this.y;for(e=0===e?0===f?0:0<f?q.PI/2:3*q.PI/2:0===f?0<e?0:q.PI:0>e?q.atan(f/e)+q.PI:0>f?q.atan(f/e)+2*q.PI:q.atan(f/e);0>e;)e+=2*q.PI;return e%=2*q.PI};f.angle=function(f){var e=f.x-this.x;
f=this.y-f.y;for(e=0===e?0===f?0:0<f?q.PI/2:3*q.PI/2:0===f?0<e?0:q.PI:0>e?q.atan(f/e)+q.PI:0>f?q.atan(f/e)+2*q.PI:q.atan(f/e);0>e;)e+=2*q.PI;return e%=2*q.PI}})(ChemDoodle.structures,Math);
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b+m)),h,k,w)}else this.drawElectrons(a,g,v,h,k,w)}}}};h.drawElectrons=function(a,d,h,f,m,k){k=m/(h.length+(0===this.bonds.length&&k===b?0:1));f=f-m/2+k;for(m=0;m<h.length;m++){var g=h[m],l=f+m*k;let b=this.x+Math.cos(l)*d.atoms_lonePairDistance_2D,v=this.y-Math.sin(l)*d.atoms_lonePairDistance_2D;2===g.t?(l+=Math.PI/2,g=Math.cos(l)*d.atoms_lonePairSpread_2D/2,l=-Math.sin(l)*d.atoms_lonePairSpread_2D/2,a.beginPath(),a.arc(b+g,v+l,d.atoms_lonePairDiameter_2D,0,2*e.PI,!1),a.fill(),a.beginPath(),a.arc(b-
g,v-l,d.atoms_lonePairDiameter_2D,0,2*e.PI,!1),a.fill()):1===g.t&&(a.beginPath(),a.arc(b,v,d.atoms_lonePairDiameter_2D,0,2*e.PI,!1),a.fill())}};h.drawDecorations=function(a,b){if(this.isHover||this.isSelected)a.strokeStyle=this.isHover?b.colorHover:b.colorSelect,a.lineWidth=1.2,a.beginPath(),a.arc(this.x,this.y,this.isHover?7:15,0,2*e.PI,!1),a.stroke();this.isOverlap&&(a.strokeStyle=b.colorError,a.lineWidth=1.2,a.beginPath(),a.arc(this.x,this.y,7,0,2*e.PI,!1),a.stroke())};h.render=function(a,b,d){this.styles&&
(b=this.styles);let g=k.translate(k.identity(),[this.x,this.y,this.z]),h=b.atoms_useVDWDiameters_3D?f[this.label].vdWRadius*b.atoms_vdwMultiplier_3D:b.atoms_sphereDiameter_3D/2;0===h&&(h=1);k.scale(g,[h,h,h]);d||(d=b.atoms_color,b.atoms_useJMOLColors?d=f[this.label].jmolColor:b.atoms_usePYMOLColors&&(d=f[this.label].pymolColor),a.material.setDiffuseColor(a,d));a.shader.setMatrixUniforms(a,g);a.drawElements(a.TRIANGLES,(this.renderAsStar?a.starBuffer:a.sphereBuffer).vertexIndexBuffer.numItems,a.UNSIGNED_SHORT,
0)};h.renderHighlight=function(a,b){if(this.isSelected||this.isHover){this.styles&&(b=this.styles);let d=k.translate(k.identity(),[this.x,this.y,this.z]),g=b.atoms_useVDWDiameters_3D?f[this.label].vdWRadius*b.atoms_vdwMultiplier_3D:b.atoms_sphereDiameter_3D/2;0===g&&(g=1);g*=1.3;k.scale(d,[g,g,g]);a.shader.setMatrixUniforms(a,d);a.material.setDiffuseColor(a,this.isHover?b.colorHover:b.colorSelect);a.drawElements(a.TRIANGLES,(this.renderAsStar?a.starBuffer:a.sphereBuffer).vertexIndexBuffer.numItems,
a.UNSIGNED_SHORT,0)}};h.isLabelVisible=function(a){return a.atoms_displayAllCarbonLabels_2D||"C"!==this.label||this.altLabel||!f[this.label]||-1!==this.mass||-1!==this.implicitH||0!==this.charge||a.atoms_showAttributedCarbons_2D&&(0!==this.numRadical||0!==this.numLonePair)||this.isHidden&&a.atoms_showHiddenCarbons_2D||a.atoms_displayTerminalCarbonLabels_2D&&1===this.bondNumber?!0:!1};h.getImplicitHydrogenCount=function(){if(!f[this.label]||!f[this.label].addH)return 0;if(-1!==this.implicitH)return this.implicitH;
if("H"===this.label)return 0;var a=f[this.label].valency;let b=a-this.coordinationNumber;0<this.numRadical&&(b=e.max(0,b-this.numRadical));0<this.charge?(a=4-a,b=this.charge<=a?b+this.charge:4-this.coordinationNumber-this.charge+a):b+=this.charge;return 0>b?0:e.floor(b)};h.getBounds=function(){let a=new n.Bounds;a.expand(this.x,this.y);if(this.textBounds)for(let b=0,d=this.textBounds.length;b<d;b++){let d=this.textBounds[b];a.expand(d.x,d.y,d.x+d.w,d.y+d.h)}return a};h.getBounds3D=function(){let a=
new n.Bounds;a.expand3D(this.x,this.y,this.z);return a};h.getElementColor=function(a,b,d){if(!f[this.label])return"#000";a?d=f[this.label].jmolColor:b&&(d=f[this.label].pymolColor);return d}})(ChemDoodle.ELEMENT,ChemDoodle.extensions,ChemDoodle.math,ChemDoodle.structures,Math,ChemDoodle.lib.mat4);
(function(f,q,n,r,e,k,b,d){n.Bond=function(b,a,g){this.a1=b;this.a2=a;this.bondOrder=g!==d?g:1};n.Bond.STEREO_NONE="none";n.Bond.STEREO_PROTRUDING="protruding";n.Bond.STEREO_RECESSED="recessed";n.Bond.STEREO_AMBIGUOUS="ambiguous";f=n.Bond.prototype;f.stereo=n.Bond.STEREO_NONE;f.isHover=!1;f.ring=d;f.getCenter=function(){return new n.Point((this.a1.x+this.a2.x)/2,(this.a1.y+this.a2.y)/2)};f.getLength=function(){return this.a1.distance(this.a2)};f.getLength3D=function(){return this.a1.distance3D(this.a2)};
f.contains=function(b){return b===this.a1||b===this.a2};f.getNeighbor=function(b){return b===this.a1?this.a2:b===this.a2?this.a1:d};f.draw=function(b,a){if(this.a1.x!==this.a2.x||this.a1.y!==this.a2.y){this.styles&&(a=this.styles);var d=this.a1.x,h=this.a2.x,f=this.a1.y,m=this.a2.y,k=this.a1.distance(this.a2),u=h-d,w=m-f;if(this.a1.isLassoed&&this.a2.isLassoed){let a=b.createLinearGradient(d,f,h,m);a.addColorStop(0,"rgba(212, 99, 0, 0)");a.addColorStop(.5,"rgba(212, 99, 0, 0.8)");a.addColorStop(1,
"rgba(212, 99, 0, 0)");let g=this.a1.angle(this.a2)+e.PI/2,c=e.cos(g),l=e.sin(g),k=d-2.5*c,v=f+2.5*l,u=d+2.5*c,x=f-2.5*l,w=h+2.5*c,r=m-2.5*l,n=h-2.5*c,q=m+2.5*l;b.fillStyle=a;b.beginPath();b.moveTo(k,v);b.lineTo(u,x);b.lineTo(w,r);b.lineTo(n,q);b.closePath();b.fill()}if(a.atoms_display&&!a.atoms_circles_2D&&this.a1.isLabelVisible(a)&&this.a1.textBounds){let b=0;for(let a=0,d=this.a1.textBounds.length;a<d;a++)b=Math.max(b,r.calculateDistanceInterior(this.a1,this.a2,this.a1.textBounds[a]));b+=a.bonds_atomLabelBuffer_2D;
let g=b/k;d+=u*g;f+=w*g}if(a.atoms_display&&!a.atoms_circles_2D&&this.a2.isLabelVisible(a)&&this.a2.textBounds){let b=0;for(let a=0,d=this.a2.textBounds.length;a<d;a++)b=Math.max(b,r.calculateDistanceInterior(this.a2,this.a1,this.a2.textBounds[a]));b+=a.bonds_atomLabelBuffer_2D;let d=b/k;h-=u*d;m-=w*d}if(a.bonds_clearOverlaps_2D){let g=d+.15*u,e=f+.15*w,c=h-.15*u,l=m-.15*w;b.strokeStyle=a.backgroundColor;b.lineWidth=a.bonds_width_2D+2*a.bonds_overlapClearWidth_2D;b.lineCap="round";b.beginPath();b.moveTo(g,
e);b.lineTo(c,l);b.closePath();b.stroke()}b.strokeStyle=this.error?a.colorError:a.bonds_color;b.fillStyle=this.error?a.colorError:a.bonds_color;b.lineWidth=a.bonds_width_2D;b.lineCap=a.bonds_ends_2D;if(a.bonds_splitColor){let g=b.createLinearGradient(d,f,h,m),e=this.a1.styles?this.a1.styles:a,c=this.a2.styles?this.a2.styles:a,l=this.a1.getElementColor(e.atoms_useJMOLColors,e.atoms_usePYMOLColors,e.atoms_color,2),k=this.a2.getElementColor(c.atoms_useJMOLColors,c.atoms_usePYMOLColors,c.atoms_color,
2);g.addColorStop(0,l);a.bonds_colorGradient||(g.addColorStop(.5,l),g.addColorStop(.51,k));g.addColorStop(1,k);b.strokeStyle=g;b.fillStyle=g}if(a.bonds_lewisStyle_2D&&0===this.bondOrder%1)this.drawLewisStyle(b,a,d,f,h,m);else switch(this.query?1:this.bondOrder){case 0:{let g=h-d,l=m-f,c=e.sqrt(g*g+l*l),k=e.floor(c/a.bonds_dotSize_2D),v=(c-(k-1)*a.bonds_dotSize_2D)/2;1===k%2?v+=a.bonds_dotSize_2D/4:(v-=a.bonds_dotSize_2D/4,k+=2);k/=2;let u=this.a1.angle(this.a2),x=d+v*Math.cos(u),w=f-v*Math.sin(u);
b.beginPath();for(let c=0;c<k;c++)b.arc(x,w,a.bonds_dotSize_2D/2,0,2*e.PI,!1),x+=2*a.bonds_dotSize_2D*Math.cos(u),w-=2*a.bonds_dotSize_2D*Math.sin(u);b.fill();break}case .5:b.beginPath();b.moveTo(d,f);b.lineTo(h,m);b.setLineDash([a.bonds_hashSpacing_2D,a.bonds_hashSpacing_2D]);b.stroke();b.setLineDash([]);break;case 1:if(this.query||this.stereo!==n.Bond.STEREO_PROTRUDING&&this.stereo!==n.Bond.STEREO_RECESSED)if(this.query||this.stereo!==n.Bond.STEREO_AMBIGUOUS)b.beginPath(),b.moveTo(d,f),b.lineTo(h,
m),b.stroke(),this.query&&this.query.draw(b,a,this.getCenter());else{let g=h-d,l=m-f;b.beginPath();b.moveTo(d,f);let c=e.floor(e.sqrt(g*g+l*l)/a.bonds_wavyLength_2D),k=d,v=f,u=this.a1.angle(this.a2)+e.PI/2,x=e.cos(u),w=e.sin(u),r=g/c,n=l/c,q,J;for(let d=0;d<c;d++){k+=r;v+=n;let c=0===d%2?1:-1;q=a.bonds_wavyLength_2D*x*c+k-.5*r;J=a.bonds_wavyLength_2D*-w*c+v-.5*n;b.quadraticCurveTo(q,J,k,v)}b.stroke()}else{let g=a.bonds_width_2D/2,l=a.bonds_wedgeThickness_2D/2,c=this.a1.angle(this.a2)+e.PI/2,k=e.cos(c),
v=e.sin(c),u=d-k*g,x=f+v*g,w=d+k*g,r=f-v*g,q=h+k*l,G=m-v*l,J=h-k*l,H=m+v*l;b.beginPath();b.moveTo(u,x);b.lineTo(w,r);b.lineTo(q,G);b.lineTo(J,H);b.closePath();this.stereo===n.Bond.STEREO_PROTRUDING?b.fill():(b.save(),b.clip(),b.lineWidth=2*l,b.lineCap="butt",b.beginPath(),b.moveTo(d,f),b.lineTo(h+5*(h-d),m+5*(m-f)),b.setLineDash([a.bonds_hashWidth_2D,a.bonds_hashSpacing_2D]),b.stroke(),b.setLineDash([]),b.restore())}break;case 1.5:case 2:{let g=this.a1.angle(this.a2),l=g+e.PI/2,c=e.cos(l),k=e.sin(l),
v=this.a1.distance(this.a2),u=a.bonds_useAbsoluteSaturationWidths_2D?a.bonds_saturationWidthAbs_2D/2:v*a.bonds_saturationWidth_2D/2;if(this.stereo===n.Bond.STEREO_AMBIGUOUS){let a=d-c*u,g=f+k*u,e=d+c*u,l=f-k*u,v=h+c*u,x=m-k*u,p=h-c*u,w=m+k*u;b.beginPath();b.moveTo(a,g);b.lineTo(v,x);b.moveTo(e,l);b.lineTo(p,w);b.stroke()}else if(!a.bonds_symmetrical_2D&&(this.ring||"C"===this.a1.label&&"C"===this.a2.label)){b.beginPath();b.moveTo(d,f);b.lineTo(h,m);b.stroke();let l=0;u*=2;let x=a.bonds_saturationAngle_2D;
x<e.PI/2&&(l=-(u/e.tan(x)));if(e.abs(l)<v/2){let v=d-e.cos(g)*l,x=h+e.cos(g)*l,p=f+e.sin(g)*l,w=m-e.sin(g)*l,r=v-c*u,n=p+k*u,z=v+c*u,q=p-k*u,y=x-c*u,B=w+k*u,A=x+c*u,C=w-k*u,D=!this.ring||this.ring.center.angle(this.a1)>this.ring.center.angle(this.a2)&&!(this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)>e.PI)||this.ring.center.angle(this.a1)-this.ring.center.angle(this.a2)<-e.PI;b.beginPath();D?(b.moveTo(r,n),b.lineTo(y,B)):(b.moveTo(z,q),b.lineTo(A,C));2!==this.bondOrder&&b.setLineDash([a.bonds_hashSpacing_2D,
a.bonds_hashSpacing_2D]);b.stroke();b.setLineDash([])}}else{let g=d-c*u,e=f+k*u,l=d+c*u,v=f-k*u,x=h+c*u,p=m-k*u,w=h-c*u,r=m+k*u;b.beginPath();b.moveTo(g,e);b.lineTo(w,r);b.stroke();b.beginPath();b.moveTo(l,v);b.lineTo(x,p);2!==this.bondOrder&&b.setLineDash([a.bonds_hashWidth_2D,a.bonds_hashSpacing_2D]);b.stroke();b.setLineDash([])}break}case 3:{let g=a.bonds_useAbsoluteSaturationWidths_2D?a.bonds_saturationWidthAbs_2D:this.a1.distance(this.a2)*a.bonds_saturationWidth_2D,l=this.a1.angle(this.a2)+e.PI/
2,c=e.cos(l),k=e.sin(l),v=d-c*g,u=f+k*g,x=d+c*g,w=f-k*g,r=h+c*g,n=m-k*g,q=h-c*g,J=m+k*g;b.beginPath();b.moveTo(v,u);b.lineTo(q,J);b.moveTo(x,w);b.lineTo(r,n);b.moveTo(d,f);b.lineTo(h,m);b.stroke()}}}};f.drawDecorations=function(b,a){if(this.isHover||this.isSelected){let d=2*e.PI,h=(this.a1.angleForStupidCanvasArcs(this.a2)+e.PI/2)%d;b.strokeStyle=this.isHover?a.colorHover:a.colorSelect;b.lineWidth=1.2;b.beginPath();a=(h+e.PI)%d;a%=2*e.PI;b.arc(this.a1.x,this.a1.y,7,h,a,!1);b.stroke();b.beginPath();
h+=e.PI;a=(h+e.PI)%d;b.arc(this.a2.x,this.a2.y,7,h,a,!1);b.stroke()}};f.drawLewisStyle=function(b,a,d,l,f,m){var g=this.a1.angle(this.a2);let h=g+e.PI/2;f-=d;m-=l;f=e.sqrt(f*f+m*m)/(this.bondOrder+1);m=f*e.cos(g);g=-f*e.sin(g);d+=m;l+=g;for(f=0;f<this.bondOrder;f++){var k=a.atoms_lonePairSpread_2D/2;let f=d-e.cos(h)*k,v=l+e.sin(h)*k,c=d+e.cos(h)*k;k=l-e.sin(h)*k;b.beginPath();b.arc(f-a.atoms_lonePairDiameter_2D/2,v-a.atoms_lonePairDiameter_2D/2,a.atoms_lonePairDiameter_2D,0,2*e.PI,!1);b.fill();b.beginPath();
b.arc(c-a.atoms_lonePairDiameter_2D/2,k-a.atoms_lonePairDiameter_2D/2,a.atoms_lonePairDiameter_2D,0,2*e.PI,!1);b.fill();d+=m;l+=g}};f.render=function(d,a,g){this.styles&&(a=this.styles);var h=this.a1.distance3D(this.a2);if(0!==h){var f=a.bonds_cylinderDiameter_3D/2,m=a.bonds_color,x=k.translate(k.identity(),[this.a1.x,this.a1.y,this.a1.z]),u,w=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z],r=[0,1,0],n=0;this.a1.x===this.a2.x&&this.a1.z===this.a2.z?(r=[0,0,1],this.a2.y<this.a1.y&&(n=
e.PI)):(n=q.vec3AngleFrom(r,w),r=b.cross(r,w,[]));if(a.bonds_splitColor){m=this.a1.styles?this.a1.styles:a;var c=this.a2.styles?this.a2.styles:a;m=this.a1.getElementColor(m.atoms_useJMOLColors,m.atoms_usePYMOLColors,m.atoms_color);c=this.a2.getElementColor(c.atoms_useJMOLColors,c.atoms_usePYMOLColors,c.atoms_color);m!=c&&(u=k.translate(k.identity(),[this.a2.x,this.a2.y,this.a2.z]))}var p=[0];if(g){if(a.bonds_showBondOrders_3D&&1<this.bondOrder){p=[a.bonds_cylinderDiameter_3D];var A=[0,0,1];f=k.inverse(d.rotationMatrix,
[]);k.multiplyVec3(f,A);A=b.cross(w,A,[]);b.normalize(A)}w=1;var C=a.bonds_pillSpacing_3D;f=a.bonds_pillHeight_3D;0==this.bondOrder&&(a.bonds_renderAsLines_3D?f=C:(f=a.bonds_pillDiameter_3D,f<a.bonds_cylinderDiameter_3D&&(f/=2),w=f/2,h/=w,C/=w/2));g=f+C;let l=e.floor(h/g);h=(C+a.bonds_pillDiameter_3D+(h-g*l))/2;C=l;u&&(C=e.floor(l/2));for(let v=0,z=p.length;v<z;v++){let z=k.set(x,[]);0!==p[v]&&k.translate(z,b.scale(A,p[v],[]));0!==n&&k.rotate(z,n,r);1!=w&&k.scale(z,[w,w,w]);m&&d.material.setDiffuseColor(d,
m);k.translate(z,[0,h,0]);for(var B=0;B<C;B++)a.bonds_renderAsLines_3D?0==this.bondOrder?(d.shader.setMatrixUniforms(d,z),d.drawArrays(d.POINTS,0,1)):(k.scale(z,[1,f,1]),d.shader.setMatrixUniforms(d,z),d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems),k.scale(z,[1,1/f,1])):(d.shader.setMatrixUniforms(d,z),0==this.bondOrder?d.drawElements(d.TRIANGLES,d.sphereBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0):d.drawElements(d.TRIANGLES,d.pillBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,
0)),k.translate(z,[0,g,0]);if(u){let m;a.bonds_renderAsLines_3D?(B=f,B/=2,m=0):(B=2/3,m=(1-B)/2);0!=l%2&&(k.scale(z,[1,B,1]),d.shader.setMatrixUniforms(d,z),a.bonds_renderAsLines_3D?0==this.bondOrder?d.drawArrays(d.POINTS,0,1):d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems):0==this.bondOrder?d.drawElements(d.TRIANGLES,d.sphereBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0):d.drawElements(d.TRIANGLES,d.pillBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0),k.translate(z,
[0,g*(1+m),0]),k.scale(z,[1,1/B,1]));k.set(u,z);0!==p[v]&&k.translate(z,b.scale(A,p[v],[]));k.rotate(z,n+e.PI,r);1!=w&&k.scale(z,[w,w,w]);c&&d.material.setDiffuseColor(d,c);k.translate(z,[0,h,0]);for(let b=0;b<C;b++)a.bonds_renderAsLines_3D?0==this.bondOrder?(d.shader.setMatrixUniforms(d,z),d.drawArrays(d.POINTS,0,1)):(k.scale(z,[1,f,1]),d.shader.setMatrixUniforms(d,z),d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems),k.scale(z,[1,1/f,1])):(d.shader.setMatrixUniforms(d,z),0==this.bondOrder?
d.drawElements(d.TRIANGLES,d.sphereBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0):d.drawElements(d.TRIANGLES,d.pillBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0)),k.translate(z,[0,g,0]);0!=l%2&&(k.scale(z,[1,B,1]),d.shader.setMatrixUniforms(d,z),a.bonds_renderAsLines_3D?0==this.bondOrder?d.drawArrays(d.POINTS,0,1):d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems):0==this.bondOrder?d.drawElements(d.TRIANGLES,d.sphereBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,
0):d.drawElements(d.TRIANGLES,d.pillBuffer.vertexIndexBuffer.numItems,d.UNSIGNED_SHORT,0),k.translate(z,[0,g*(1+m),0]),k.scale(z,[1,1/B,1]))}}}else{if(a.bonds_showBondOrders_3D){switch(this.bondOrder){case 1.5:p=[-a.bonds_cylinderDiameter_3D];break;case 2:p=[-a.bonds_cylinderDiameter_3D,a.bonds_cylinderDiameter_3D];break;case 3:p=[-1.2*a.bonds_cylinderDiameter_3D,0,1.2*a.bonds_cylinderDiameter_3D]}1<this.bondOrder&&(A=[0,0,1],g=k.inverse(d.rotationMatrix,[]),k.multiplyVec3(g,A),A=b.cross(w,A,[]),
b.normalize(A))}else switch(this.bondOrder){case 0:f*=.25;break;case .5:case 1.5:f*=.5}u&&(h/=2);h=[f,h,f];for(let g=0,l=p.length;g<l;g++)w=k.set(x,[]),0!==p[g]&&k.translate(w,b.scale(A,p[g],[])),0!==n&&k.rotate(w,n,r),k.scale(w,h),m&&d.material.setDiffuseColor(d,m),d.shader.setMatrixUniforms(d,w),a.bonds_renderAsLines_3D?d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems):d.drawArrays(d.TRIANGLE_STRIP,0,d.cylinderBuffer.vertexPositionBuffer.numItems),u&&(k.set(u,w),0!==p[g]&&k.translate(w,
b.scale(A,p[g],[])),k.rotate(w,n+e.PI,r),k.scale(w,h),c&&d.material.setDiffuseColor(d,c),d.shader.setMatrixUniforms(d,w),a.bonds_renderAsLines_3D?d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems):d.drawArrays(d.TRIANGLE_STRIP,0,d.cylinderBuffer.vertexPositionBuffer.numItems))}}};f.renderHighlight=function(d,a){if(this.isSelected||this.isHover){this.styles&&(a=this.styles);this.styles&&(a=this.styles);let l=this.a1.distance3D(this.a2);if(0!==l){var g=a.bonds_cylinderDiameter_3D/1.2,
h=k.translate(k.identity(),[this.a1.x,this.a1.y,this.a1.z]),f=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z],m=[0,1,0],x=0;this.a1.x===this.a2.x&&this.a1.z===this.a2.z?(f=[0,0,1],this.a2.y<this.a1.y&&(x=e.PI)):(x=q.vec3AngleFrom(m,f),f=b.cross(m,f,[]));g=[g,l,g];0!==x&&k.rotate(h,x,f);k.scale(h,g);d.shader.setMatrixUniforms(d,h);d.material.setDiffuseColor(d,this.isHover?a.colorHover:a.colorSelect);d.drawArrays(d.TRIANGLE_STRIP,0,d.cylinderBuffer.vertexPositionBuffer.numItems)}}};f.renderPicker=
function(d,a){this.styles&&(a=this.styles);var g=this.a1.distance3D(this.a2);if(0!==g){var h=a.bonds_cylinderDiameter_3D/2,f=k.translate(k.identity(),[this.a1.x,this.a1.y,this.a1.z]),m=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z],x=[0,1,0],u=0;this.a1.x===this.a2.x&&this.a1.z===this.a2.z?(x=[0,0,1],this.a2.y<this.a1.y&&(u=e.PI)):(u=q.vec3AngleFrom(x,m),x=b.cross(x,m,[]));var w=[0];if(a.bonds_showBondOrders_3D)if(a.bonds_renderAsLines_3D){switch(this.bondOrder){case 1.5:case 2:w=[-a.bonds_cylinderDiameter_3D,
a.bonds_cylinderDiameter_3D];break;case 3:w=[-1.2*a.bonds_cylinderDiameter_3D,0,1.2*a.bonds_cylinderDiameter_3D]}if(1<this.bondOrder){var r=[0,0,1];let a=k.inverse(d.rotationMatrix,[]);k.multiplyVec3(a,r);r=b.cross(m,r,[]);b.normalize(r)}}else switch(this.bondOrder){case 1.5:case 2:h*=3;break;case 3:h*=3.4}else switch(this.bondOrder){case 0:h*=.25;break;case .5:case 1.5:h*=.5}g=[h,g,h];for(let e=0,c=w.length;e<c;e++)h=k.set(f,[]),0!==w[e]&&k.translate(h,b.scale(r,w[e],[])),0!==u&&k.rotate(h,u,x),
k.scale(h,g),d.shader.setMatrixUniforms(d,h),a.bonds_renderAsLines_3D?d.drawArrays(d.LINES,0,d.lineBuffer.vertexPositionBuffer.numItems):d.drawArrays(d.TRIANGLE_STRIP,0,d.cylinderBuffer.vertexPositionBuffer.numItems)}}})(ChemDoodle.ELEMENT,ChemDoodle.extensions,ChemDoodle.structures,ChemDoodle.math,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3);
(function(f,q,n){f.Ring=function(){this.atoms=[];this.bonds=[]};let r=f.Ring.prototype;r.center=n;r.setupBonds=function(){for(let e=0,f=this.bonds.length;e<f;e++)this.bonds[e].ring=this;this.center=this.getCenter()};r.getCenter=function(){let e=Infinity,k=Infinity,b=-Infinity,d=-Infinity;for(let h=0,a=this.atoms.length;h<a;h++)e=q.min(this.atoms[h].x,e),k=q.min(this.atoms[h].y,k),b=q.max(this.atoms[h].x,b),d=q.max(this.atoms[h].y,d);return new f.Point((b+e)/2,(d+k)/2)}})(ChemDoodle.structures,Math);
(function(f,q,n,r,e,k){n.Molecule=function(){this.atoms=[];this.bonds=[];this.rings=[]};let b=n.Molecule.prototype;b.findRings=!0;b.draw=function(b,h){this.styles&&(h=this.styles);if(h.atoms_display&&!h.atoms_circles_2D)for(let a=0,d=this.atoms.length;a<d;a++)this.atoms[a].draw(b,h);if(h.bonds_display)for(let a=0,d=this.bonds.length;a<d;a++)this.bonds[a].draw(b,h);if(h.atoms_display)for(let a=0,d=this.atoms.length;a<d;a++){let d=this.atoms[a];h.atoms_circles_2D&&d.draw(b,h);d.query&&d.query.draw(b,
h,d)}};b.render=function(b,h){this.styles&&(h=this.styles);var a=0<this.atoms.length&&this.atoms[0].hetatm!==k;if(a){if(h.macro_displayBonds){0<this.bonds.length&&(h.bonds_renderAsLines_3D&&!this.residueSpecs||this.residueSpecs&&this.residueSpecs.bonds_renderAsLines_3D?(b.lineWidth(this.residueSpecs?this.residueSpecs.bonds_width_2D:h.bonds_width_2D),b.lineBuffer.bindBuffers(b)):b.cylinderBuffer.bindBuffers(b),b.material.setTempColors(b,h.bonds_materialAmbientColor_3D,k,h.bonds_materialSpecularColor_3D,
h.bonds_materialShininess_3D));for(let a=0,g=this.bonds.length;a<g;a++){var d=this.bonds[a];!d.a1.hetatm&&(-1===h.macro_atomToLigandDistance||d.a1.closestDistance!==k&&h.macro_atomToLigandDistance>=d.a1.closestDistance&&h.macro_atomToLigandDistance>=d.a2.closestDistance)&&d.render(b,this.residueSpecs?this.residueSpecs:h)}}if(h.macro_displayAtoms){0<this.atoms.length&&(b.sphereBuffer.bindBuffers(b),b.material.setTempColors(b,h.atoms_materialAmbientColor_3D,k,h.atoms_materialSpecularColor_3D,h.atoms_materialShininess_3D));
for(let a=0,g=this.atoms.length;a<g;a++)d=this.atoms[a],!d.hetatm&&(-1===h.macro_atomToLigandDistance||d.closestDistance!==k&&h.macro_atomToLigandDistance>=d.closestDistance)&&d.render(b,this.residueSpecs?this.residueSpecs:h)}}if(h.bonds_display){d=[];var e=[];0<this.bonds.length&&(h.bonds_renderAsLines_3D?(b.lineWidth(h.bonds_width_2D),b.lineBuffer.bindBuffers(b)):b.cylinderBuffer.bindBuffers(b),b.material.setTempColors(b,h.bonds_materialAmbientColor_3D,k,h.bonds_materialSpecularColor_3D,h.bonds_materialShininess_3D));
for(let g=0,f=this.bonds.length;g<f;g++){let f=this.bonds[g];if(!a||f.a1.hetatm)h.bonds_showBondOrders_3D?0==f.bondOrder?e.push(f):.5==f.bondOrder?d.push(f):(1.5==f.bondOrder&&d.push(f),f.render(b,h)):f.render(b,h)}if(0<d.length){h.bonds_renderAsLines_3D||b.pillBuffer.bindBuffers(b);for(let a=0,g=d.length;a<g;a++)d[a].render(b,h,!0)}if(0<e.length){h.bonds_renderAsLines_3D||b.sphereBuffer.bindBuffers(b);for(let a=0,d=e.length;a<d;a++)e[a].render(b,h,!0)}}if(h.atoms_display){for(let a=0,b=this.atoms.length;a<
b;a++)d=this.atoms[a],d.bondNumber=0,d.renderAsStar=!1;for(let a=0,b=this.bonds.length;a<b;a++)d=this.bonds[a],d.a1.bondNumber++,d.a2.bondNumber++;0<this.atoms.length&&(b.sphereBuffer.bindBuffers(b),b.material.setTempColors(b,h.atoms_materialAmbientColor_3D,k,h.atoms_materialSpecularColor_3D,h.atoms_materialShininess_3D));d=[];for(let g=0,f=this.atoms.length;g<f;g++)if(e=this.atoms[g],!a||e.hetatm&&(h.macro_showWater||!e.isWater))h.atoms_nonBondedAsStars_3D&&0===e.bondNumber?(e.renderAsStar=!0,d.push(e)):
e.render(b,h);if(0<d.length){b.starBuffer.bindBuffers(b);for(let a=0,g=d.length;a<g;a++)d[a].render(b,h)}}if(this.chains){b.shader.setMatrixUniforms(b);if(h.proteins_displayRibbon){b.material.setTempColors(b,h.proteins_materialAmbientColor_3D,k,h.proteins_materialSpecularColor_3D,h.proteins_materialShininess_3D);a=h.proteins_ribbonCartoonize?this.cartoons:this.ribbons;for(let g=0,f=a.length;g<f;g++)if(d=a[g],"none"!==h.proteins_residueColor){d.front.bindBuffers(b);e="rainbow"===h.proteins_residueColor;
for(let a=0,g=d.front.segments.length;a<g;a++)e&&b.material.setDiffuseColor(b,q.rainbowAt(a,g,h.macro_rainbowColors)),d.front.segments[a].render(b,h);d.back.bindBuffers(b);for(let a=0,g=d.back.segments.length;a<g;a++)e&&b.material.setDiffuseColor(b,q.rainbowAt(a,g,h.macro_rainbowColors)),d.back.segments[a].render(b,h)}else d.front.render(b,h),d.back.render(b,h)}if(h.proteins_displayPipePlank)for(let a=0,d=this.pipePlanks.length;a<d;a++)this.pipePlanks[a].render(b,h);if(h.proteins_displayBackbone){if(!this.alphaCarbonTrace){this.alphaCarbonTrace=
{nodes:[],edges:[]};for(let b=0,g=this.chains.length;b<g;b++)if(a=this.chains[b],!(2<a.length&&r[a[2].name]&&"#BEA06E"===r[a[2].name].aminoColor)&&0<a.length)for(let b=0,g=a.length-2;b<g;b++)d=a[b].cp1,d.chainColor=a.chainColor,this.alphaCarbonTrace.nodes.push(d),d=new n.Bond(a[b].cp1,a[b+1].cp1),d.residueName=a[b].name,d.chainColor=a.chainColor,this.alphaCarbonTrace.edges.push(d),b===a.length-3&&(d=a[b+1].cp1,d.chainColor=a.chainColor,this.alphaCarbonTrace.nodes.push(d))}if(0<this.alphaCarbonTrace.nodes.length){a=
new n.Styles;a.atoms_display=!0;a.bonds_display=!0;a.atoms_sphereDiameter_3D=h.proteins_backboneThickness;a.bonds_cylinderDiameter_3D=h.proteins_backboneThickness;a.bonds_splitColor=!1;a.atoms_color=h.proteins_backboneColor;a.bonds_color=h.proteins_backboneColor;a.atoms_useVDWDiameters_3D=!1;b.material.setTempColors(b,h.proteins_materialAmbientColor_3D,k,h.proteins_materialSpecularColor_3D,h.proteins_materialShininess_3D);b.material.setDiffuseColor(b,h.proteins_backboneColor);for(let g=0,e=this.alphaCarbonTrace.nodes.length;g<
e;g++)d=this.alphaCarbonTrace.nodes[g],h.macro_colorByChain&&(a.atoms_color=d.chainColor),b.sphereBuffer.bindBuffers(b),d.render(b,a);for(let g=0,l=this.alphaCarbonTrace.edges.length;g<l;g++){d=this.alphaCarbonTrace.edges[g];var f;e=r[d.residueName]?r[d.residueName]:r["*"];h.macro_colorByChain?f=d.chainColor:"shapely"===h.proteins_residueColor?f=e.shapelyColor:"amino"===h.proteins_residueColor?f=e.aminoColor:"polarity"===h.proteins_residueColor?f=e.polar?"#C10000":"#FFFFFF":"acidity"===h.proteins_residueColor?
f=1===e.acidity?"#0000FF":-1===e.acidity?"#FF0000":e.polar?"#FFFFFF":"#773300":"rainbow"===h.proteins_residueColor&&(f=q.rainbowAt(g,l,h.macro_rainbowColors));f&&(a.bonds_color=f);b.cylinderBuffer.bindBuffers(b);d.render(b,a)}}}if(h.nucleics_display){b.material.setTempColors(b,h.nucleics_materialAmbientColor_3D,k,h.nucleics_materialSpecularColor_3D,h.nucleics_materialShininess_3D);for(let a=0,d=this.tubes.length;a<d;a++)b.shader.setMatrixUniforms(b),this.tubes[a].render(b,h)}}if(h.atoms_display){f=
!1;for(let b=0,d=this.atoms.length;b<d;b++)if(a=this.atoms[b],a.isHover||a.isSelected){f=!0;break}if(!f)for(let b=0,d=this.bonds.length;b<d;b++)if(a=this.bonds[b],a.isHover||a.isSelected){f=!0;break}if(f){b.sphereBuffer.bindBuffers(b);b.blendFunc(b.SRC_ALPHA,b.ONE);b.material.setTempColors(b,h.atoms_materialAmbientColor_3D,k,"#000000",0);b.enable(b.BLEND);b.depthMask(!1);b.material.setAlpha(b,.4);b.sphereBuffer.bindBuffers(b);for(let a=0,d=this.atoms.length;a<d;a++)f=this.atoms[a],(f.isHover||f.isSelected)&&
f.renderHighlight(b,h);b.cylinderBuffer.bindBuffers(b);for(let a=0,d=this.bonds.length;a<d;a++)f=this.bonds[a],(f.isHover||f.isSelected)&&f.renderHighlight(b,h);b.depthMask(!0);b.disable(b.BLEND);b.blendFuncSeparate(b.SRC_ALPHA,b.ONE_MINUS_SRC_ALPHA,b.ONE,b.ONE_MINUS_SRC_ALPHA)}}};b.renderPickFrame=function(b,h,a,g,e){this.styles&&(h=this.styles);var d=0<this.atoms.length&&this.atoms[0].hetatm!==k;if(e&&h.bonds_display){0<this.bonds.length&&(h.bonds_renderAsLines_3D?(b.lineWidth(h.bonds_width_2D),
b.lineBuffer.bindBuffers(b)):b.cylinderBuffer.bindBuffers(b));for(let g=0,f=this.bonds.length;g<f;g++)if(e=this.bonds[g],!d||e.a1.hetatm)b.material.setDiffuseColor(b,q.idx2color(a.length)),e.renderPicker(b,h),a.push(e)}if(g&&h.atoms_display){for(let a=0,b=this.atoms.length;a<b;a++)g=this.atoms[a],g.bondNumber=0,g.renderAsStar=!1;for(let a=0,b=this.bonds.length;a<b;a++)g=this.bonds[a],g.a1.bondNumber++,g.a2.bondNumber++;0<this.atoms.length&&b.sphereBuffer.bindBuffers(b);g=[];for(let f=0,l=this.atoms.length;f<
l;f++)if(e=this.atoms[f],!d||e.hetatm&&(h.macro_showWater||!e.isWater))h.atoms_nonBondedAsStars_3D&&0===e.bondNumber?(e.renderAsStar=!0,g.push(e)):(b.material.setDiffuseColor(b,q.idx2color(a.length)),e.render(b,h,!0),a.push(e));if(0<g.length){b.starBuffer.bindBuffers(b);for(let e=0,f=g.length;e<f;e++)d=g[e],b.material.setDiffuseColor(b,q.idx2color(a.length)),d.render(b,h,!0),a.push(d)}}};b.getCenter3D=function(){if(1===this.atoms.length)return new n.Atom("C",this.atoms[0].x,this.atoms[0].y,this.atoms[0].z);
let b=Infinity,h=Infinity,a=Infinity,g=-Infinity,f=-Infinity,k=-Infinity;if(this.chains)for(let d=0,l=this.chains.length;d<l;d++){let l=this.chains[d];for(let d=0,m=l.length;d<m;d++){let m=l[d];b=e.min(m.cp1.x,m.cp2.x,b);h=e.min(m.cp1.y,m.cp2.y,h);a=e.min(m.cp1.z,m.cp2.z,a);g=e.max(m.cp1.x,m.cp2.x,g);f=e.max(m.cp1.y,m.cp2.y,f);k=e.max(m.cp1.z,m.cp2.z,k)}}for(let d=0,l=this.atoms.length;d<l;d++)b=e.min(this.atoms[d].x,b),h=e.min(this.atoms[d].y,h),a=e.min(this.atoms[d].z,a),g=e.max(this.atoms[d].x,
g),f=e.max(this.atoms[d].y,f),k=e.max(this.atoms[d].z,k);return new n.Atom("C",(g+b)/2,(f+h)/2,(k+a)/2)};b.getCenter=function(){if(1===this.atoms.length)return new n.Point(this.atoms[0].x,this.atoms[0].y);let b=Infinity,h=Infinity,a=-Infinity,g=-Infinity;for(let d=0,f=this.atoms.length;d<f;d++)b=e.min(this.atoms[d].x,b),h=e.min(this.atoms[d].y,h),a=e.max(this.atoms[d].x,a),g=e.max(this.atoms[d].y,g);return new n.Point((a+b)/2,(g+h)/2)};b.getDimension=function(){if(1===this.atoms.length)return new n.Point(0,
0);let b=Infinity,h=Infinity,a=-Infinity,g=-Infinity;if(this.chains){for(let d=0,f=this.chains.length;d<f;d++){let f=this.chains[d];for(let d=0,l=f.length;d<l;d++){let l=f[d];b=e.min(l.cp1.x,l.cp2.x,b);h=e.min(l.cp1.y,l.cp2.y,h);a=e.max(l.cp1.x,l.cp2.x,a);g=e.max(l.cp1.y,l.cp2.y,g)}}b-=30;h-=30;a+=30;g+=30}for(let d=0,f=this.atoms.length;d<f;d++)b=e.min(this.atoms[d].x,b),h=e.min(this.atoms[d].y,h),a=e.max(this.atoms[d].x,a),g=e.max(this.atoms[d].y,g);return new n.Point(a-b,g-h)};b.check=function(b){if(b&&
this.doChecks){if(this.findRings)if(this.bonds.length-this.atoms.length!==this.fjNumCache){this.rings=(new f.informatics.SSSRFinder(this)).rings;for(let a=0,b=this.bonds.length;a<b;a++)this.bonds[a].ring=k;for(let a=0,b=this.rings.length;a<b;a++)this.rings[a].setupBonds()}else for(let a=0,b=this.rings.length;a<b;a++){var d=this.rings[a];d.center=d.getCenter()}for(let a=0,b=this.atoms.length;a<b;a++)if(this.atoms[a].isLone=!1,"C"===this.atoms[a].label){d=0;for(let b=0,g=this.bonds.length;b<g;b++)this.bonds[b].a1!==
this.atoms[a]&&this.bonds[b].a2!==this.atoms[a]||d++;0===d&&(this.atoms[a].isLone=!0)}d=!1;for(let a=0,b=this.atoms.length;a<b;a++)0!==this.atoms[a].z&&(d=!0);d&&(this.sortAtomsByZ(),this.sortBondsByZ());this.setupMetaData();this.atomNumCache=this.atoms.length;this.bondNumCache=this.bonds.length;this.fjNumCache=this.bonds.length-this.atoms.length}this.doChecks=!b};b.getAngles=function(b){let d=[];for(let a=0,g=this.bonds.length;a<g;a++)this.bonds[a].contains(b)&&d.push(b.angle(this.bonds[a].getNeighbor(b)));
d.sort(function(a,b){return a-b});return d};b.getCoordinationNumber=function(b){let d=0;for(let a=0,g=b.length;a<g;a++)d+=b[a].bondOrder;return d};b.getBonds=function(b){let d=[];for(let a=0,g=this.bonds.length;a<g;a++)this.bonds[a].contains(b)&&d.push(this.bonds[a]);return d};b.sortAtomsByZ=function(){for(let b=1,e=this.atoms.length;b<e;b++){let a=b;for(;0<a&&this.atoms[a].z<this.atoms[a-1].z;){let b=this.atoms[a];this.atoms[a]=this.atoms[a-1];this.atoms[a-1]=b;a--}}};b.sortBondsByZ=function(){for(let b=
1,e=this.bonds.length;b<e;b++){let a=b;for(;0<a&&this.bonds[a].a1.z+this.bonds[a].a2.z<this.bonds[a-1].a1.z+this.bonds[a-1].a2.z;){let b=this.bonds[a];this.bonds[a]=this.bonds[a-1];this.bonds[a-1]=b;a--}}};b.setupMetaData=function(){let b=this.getCenter();for(let d=0,a=this.atoms.length;d<a;d++){let a=this.atoms[d];a.bonds=this.getBonds(a);a.angles=this.getAngles(a);a.isHidden=2===a.bonds.length&&e.abs(e.abs(a.angles[1]-a.angles[0])-e.PI)<e.PI/30&&a.bonds[0].bondOrder===a.bonds[1].bondOrder;let h=
q.angleBetweenLargest(a.angles);a.angleOfLeastInterference=h.angle%(2*e.PI);a.largestAngle=h.largest;a.coordinationNumber=this.getCoordinationNumber(a.bonds);a.bondNumber=a.bonds.length;a.molCenter=b}for(let d=0,a=this.bonds.length;d<a;d++)this.bonds[d].molCenter=b};b.scaleToAverageBondLength=function(b){let d=this.getAverageBondLength();if(0!==d){b/=d;for(let a=0,d=this.atoms.length;a<d;a++)this.atoms[a].x*=b,this.atoms[a].y*=b}};b.getAverageBondLength=function(){if(0===this.bonds.length)return 0;
let b=0;for(let d=0,a=this.bonds.length;d<a;d++)b+=this.bonds[d].getLength();return b/=this.bonds.length};b.getBounds=function(){let b=new q.Bounds;for(let d=0,a=this.atoms.length;d<a;d++)b.expand(this.atoms[d].getBounds());if(this.chains){for(let d=0,a=this.chains.length;d<a;d++){let a=this.chains[d];for(let d=0,g=a.length;d<g;d++){let g=a[d];b.expand(g.cp1.x,g.cp1.y);b.expand(g.cp2.x,g.cp2.y)}}b.minX-=30;b.minY-=30;b.maxX+=30;b.maxY+=30}return b};b.getBounds3D=function(){let b=new q.Bounds;for(let d=
0,a=this.atoms.length;d<a;d++)b.expand(this.atoms[d].getBounds3D());if(this.chains)for(let d=0,a=this.chains.length;d<a;d++){let a=this.chains[d];for(let d=0,g=a.length;d<g;d++){let g=a[d];b.expand3D(g.cp1.x,g.cp1.y,g.cp1.z);b.expand3D(g.cp2.x,g.cp2.y,g.cp2.z)}}return b};b.getAtomGroup=function(b){let d=!1;for(let a=0,b=this.atoms.length;a<b;a++)this.atoms[a].visited=!1;for(let g=0,e=this.bonds.length;g<e;g++){var a=this.bonds[g];!d&&a.contains(b)&&a.ring!==k&&(d=!0)}if(!d)return k;a=[b];b.visited=
!0;let g=new n.Queue;for(g.enqueue(b);!g.isEmpty();){b=g.dequeue();for(let h=0,f=this.bonds.length;h<f;h++){var e=this.bonds[h];e.contains(b)&&d===(e.ring!==k)&&(e=e.getNeighbor(b),e.visited||(e.visited=!0,a.push(e),g.enqueue(e)))}}return a};b.getBondGroup=function(b){let d=b.ring!==k;var a=!1;for(let d=0,e=this.bonds.length;d<e;d++){var g=this.bonds[d];g===b&&(a=!0);g.visited=!1}if(!a)return k;a=[b];b.visited=!0;g=new n.Queue;for(g.enqueue(b);!g.isEmpty();){b=g.dequeue();for(let e=0,h=this.bonds.length;e<
h;e++){let h=this.bonds[e];h.visited||h.a1!==b.a1&&h.a2!==b.a1&&h.a1!==b.a2&&h.a2!==b.a2||h.ring!==k!==d||(h.visited=!0,a.push(h),g.enqueue(h))}}return a}})(ChemDoodle,ChemDoodle.math,ChemDoodle.structures,ChemDoodle.RESIDUE,Math);
(function(f,q,n,r,e){let k,b=-1;f.Residue=function(b){this.resSeq=b};e=f.Residue.prototype;e.setup=function(b,e){this.horizontalResolution=e;let a=[b.x-this.cp1.x,b.y-this.cp1.y,b.z-this.cp1.z];var d=r.cross(a,[this.cp2.x-this.cp1.x,this.cp2.y-this.cp1.y,this.cp2.z-this.cp1.z],[]);this.D=r.cross(d,a,[]);r.normalize(d);r.normalize(this.D);this.guidePointsSmall=[];this.guidePointsLarge=[];b=[(b.x+this.cp1.x)/2,(b.y+this.cp1.y)/2,(b.z+this.cp1.z)/2];this.helix&&(r.scale(d,1.5),r.add(b,d));this.guidePointsSmall[0]=
new f.Atom("",b[0]-this.D[0]/2,b[1]-this.D[1]/2,b[2]-this.D[2]/2);for(d=1;d<e;d++)this.guidePointsSmall[d]=new f.Atom("",this.guidePointsSmall[0].x+this.D[0]*d/e,this.guidePointsSmall[0].y+this.D[1]*d/e,this.guidePointsSmall[0].z+this.D[2]*d/e);r.scale(this.D,4);this.guidePointsLarge[0]=new f.Atom("",b[0]-this.D[0]/2,b[1]-this.D[1]/2,b[2]-this.D[2]/2);for(d=1;d<e;d++)this.guidePointsLarge[d]=new f.Atom("",this.guidePointsLarge[0].x+this.D[0]*d/e,this.guidePointsLarge[0].y+this.D[1]*d/e,this.guidePointsLarge[0].z+
this.D[2]*d/e)};e.getGuidePointSet=function(b){if(0===b)return this.helix||this.sheet?this.guidePointsLarge:this.guidePointsSmall;if(1===b)return this.guidePointsSmall;if(2===b)return this.guidePointsLarge};e.computeLineSegments=function(b,e,a,g,f){this.setVerticalResolution(f);this.split=a.helix!==this.helix||a.sheet!==this.sheet;this.lineSegments=this.innerCompute(0,b,e,a,!1,f);g&&(this.lineSegmentsCartoon=this.innerCompute(this.helix||this.sheet?2:1,b,e,a,!0,f))};e.innerCompute=function(b,e,a,
g,l,v){let d=[];var h=this.getGuidePointSet(b);e=e.getGuidePointSet(b);a=a.getGuidePointSet(b);b=g.getGuidePointSet(b);for(let l=0,m=h.length;l<m;l++){g=n.multiply([e[l].x,e[l].y,e[l].z,1,a[l].x,a[l].y,a[l].z,1,h[l].x,h[l].y,h[l].z,1,b[l].x,b[l].y,b[l].z,1],k,[]);let m=[];for(let a=0;a<v;a++){for(let a=3;0<a;a--)for(let b=0;4>b;b++)g[4*a+b]+=g[4*(a-1)+b];m[a]=new f.Atom("",g[12]/g[15],g[13]/g[15],g[14]/g[15])}d[l]=m}if(l&&this.arrow)for(let f=0,m=v;f<m;f++){l=1.5-1.3*f/v;h=q.floor(this.horizontalResolution/
2);e=d[h];for(let m=0,k=d.length;m<k;m++)m!==h&&(a=e[f],b=d[m][f],g=[b.x-a.x,b.y-a.y,b.z-a.z],r.scale(g,l),b.x=a.x+g[0],b.y=a.y+g[1],b.z=a.z+g[2])}return d};e.setVerticalResolution=function(d){if(d!==b){{let e=d*d,a=d*d*d;k=n.multiply([-1/6,.5,-.5,1/6,.5,-1,.5,0,-.5,0,.5,0,1/6,2/3,1/6,0],[6/a,0,0,0,6/a,2/e,0,0,1/a,1/e,1/d,0,0,0,0,1],[]);b=d}}}})(ChemDoodle.structures,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3);
(function(f,q,n,r,e,k){q.Spectrum=function(){this.data=[];this.metadata=[];this.dataDisplay=[];this.memory={offsetTop:0,offsetLeft:0,offsetBottom:0,flipXAxis:!1,scale:1,width:0,height:0}};r=q.Spectrum.prototype;r.title=k;r.xUnit=k;r.yUnit=k;r.continuous=!0;r.integrationSensitivity=.01;r.draw=function(b,d,h,a){this.styles&&(d=this.styles);let g=5,l=0,k=0;b.fillStyle=d.text_color;b.textAlign="center";b.textBaseline="alphabetic";b.font=f.getFontString(d.text_font_size,d.text_font_families);this.xUnit&&
(k+=d.text_font_size,b.fillText(this.xUnit,h/2,a-2));this.yUnit&&d.plots_showYAxis&&(l+=d.text_font_size,b.save(),b.translate(d.text_font_size,a/2),b.rotate(-e.PI/2),b.fillText(this.yUnit,0,0),b.restore());this.title&&(g+=d.text_font_size,b.fillText(this.title,h/2,d.text_font_size));b.lineCap="square";k+=5+d.text_font_size;d.plots_showYAxis&&(l+=5+b.measureText("1000").width);d.plots_showGrid&&(b.strokeStyle=d.plots_gridColor,b.lineWidth=d.plots_gridLineWidth,b.strokeRect(l,g,h-l,a-k-g));b.textAlign=
"center";b.textBaseline="top";for(var m=this.maxX-this.minX,r=m/100,u=.001;u<r||25<m/u;)u*=10;m=0;r=d.plots_flipXAxis?h:0;for(var w=e.round(this.minX/u)*u;w<=this.maxX;w+=u/2){var n=this.getTransformedX(w,d,h,l);if(n>l)if(b.strokeStyle="black",b.lineWidth=1,0===m%2){b.beginPath();b.moveTo(n,a-k);b.lineTo(n,a-k+2);b.stroke();let e=w.toFixed(5);for(;"0"===e.charAt(e.length-1);)e=e.substring(0,e.length-1);"."===e.charAt(e.length-1)&&(e=e.substring(0,e.length-1));let c=b.measureText(e).width;d.plots_flipXAxis&&
(c*=-1);let h=n-c/2;if(d.plots_flipXAxis?h<r:h>r)b.fillText(e,n,a-k+2),r=n+c/2;d.plots_showGrid&&(b.strokeStyle=d.plots_gridColor,b.lineWidth=d.plots_gridLineWidth,b.beginPath(),b.moveTo(n,a-k),b.lineTo(n,g),b.stroke())}else b.beginPath(),b.moveTo(n,a-k),b.lineTo(n,a-k+2),b.stroke();m++}if(d.plots_showYAxis||d.plots_showGrid)for(u=1/d.scale,b.textAlign="right",b.textBaseline="middle",m=0;10>=m;m++)if(w=u/10*m,r=g+(a-k-g)*(1-w*d.scale),d.plots_showGrid&&(b.strokeStyle=d.plots_gridColor,b.lineWidth=
d.plots_gridLineWidth,b.beginPath(),b.moveTo(l,r),b.lineTo(h,r),b.stroke()),d.plots_showYAxis){b.strokeStyle="black";b.lineWidth=1;b.beginPath();b.moveTo(l,r);b.lineTo(l-3,r);b.stroke();n=100*w;w=e.max(0,3-e.floor(n).toString().length);n=n.toFixed(w);if(0<w)for(;"0"===n.charAt(n.length-1);)n=n.substring(0,n.length-1);"."===n.charAt(n.length-1)&&(n=n.substring(0,n.length-1));b.fillText(n,l-3,r)}b.strokeStyle="black";b.lineWidth=1;b.beginPath();b.moveTo(h,a-k);b.lineTo(l,a-k);d.plots_showYAxis&&b.lineTo(l,
g);b.stroke();if(0<this.dataDisplay.length){b.textAlign="left";b.textBaseline="top";u=0;for(let a=0,c=this.dataDisplay.length;a<c;a++)if(this.dataDisplay[a].value)b.fillText([this.dataDisplay[a].display,": ",this.dataDisplay[a].value].join(""),l+10,g+10+u*(d.text_font_size+5)),u++;else if(this.dataDisplay[a].tag)for(let c=0,e=this.metadata.length;c<e;c++)if(this.metadata[c].startsWith(this.dataDisplay[a].tag)){m=this.metadata[c];this.dataDisplay[a].display&&(m=this.metadata[c].indexOf("\x3d"),m=[this.dataDisplay[a].display,
": ",-1<m?this.metadata[c].substring(m+2):this.metadata[c]].join(""));b.fillText(m,l+10,g+10+u*(d.text_font_size+5));u++;break}}this.drawPlot(b,d,h,a,g,l,k);this.memory.offsetTop=g;this.memory.offsetLeft=l;this.memory.offsetBottom=k;this.memory.flipXAxis=d.plots_flipXAxis;this.memory.scale=d.scale;this.memory.width=h;this.memory.height=a};r.drawPlot=function(b,d,h,a,g,f,v){this.styles&&(d=this.styles);b.strokeStyle=d.plots_color;b.lineWidth=d.plots_width;let l=[];b.save();b.rect(f,g,h-f,a-v-g);b.clip();
b.beginPath();if(this.continuous){var r=!1,u=0,n=!1;for(let m=0,w=this.data.length;m<w;m++){let c=this.getTransformedX(this.data[m].x,d,h,f),p;m<w&&!r&&this.data[m+1]&&(p=this.getTransformedX(this.data[m+1].x,d,h,f));if(c>=f&&c<h||p!==k&&p>=f&&p<h){let h=this.getTransformedY(this.data[m].y,d,a,v,g);d.plots_showIntegration&&e.abs(this.data[m].y)>this.integrationSensitivity&&l.push(new q.Point(this.data[m].x,this.data[m].y));r||(b.moveTo(c,h),r=!0);b.lineTo(c,h);u++;0===u%1E3&&(b.stroke(),b.beginPath(),
b.moveTo(c,h));if(n)break}else r&&(n=!0)}}else for(let e=0,l=this.data.length;e<l;e++)r=this.getTransformedX(this.data[e].x,d,h,f),r>=f&&r<h&&(b.moveTo(r,a-v),b.lineTo(r,this.getTransformedY(this.data[e].y,d,a,v,g)));b.stroke();if(d.plots_showIntegration&&1<l.length){b.strokeStyle=d.plots_integrationColor;b.lineWidth=d.plots_integrationLineWidth;b.beginPath();r=l[1].x>l[0].x;if(this.flipXAxis&&!r||!this.flipXAxis&&r){for(r=l.length-2;0<=r;r--)l[r].y+=l[r+1].y;r=l[0].y}else{for(let a=1,b=l.length;a<
b;a++)l[a].y+=l[a-1].y;r=l[l.length-1].y}for(let e=0,m=l.length;e<m;e++)u=this.getTransformedX(l[e].x,d,h,f),n=this.getTransformedY(l[e].y/d.scale/r,d,a,v,g),0===e?b.moveTo(u,n):b.lineTo(u,n);b.stroke()}b.restore()};r.getTransformedY=function(b,d,e,a,g){return g+(e-a-g)*(1-b*d.scale)};r.getInverseTransformedY=function(b){return(1-(b-this.memory.offsetTop)/(this.memory.height-this.memory.offsetBottom-this.memory.offsetTop))/this.memory.scale*100};r.getTransformedX=function(b,d,e,a){b=a+(b-this.minX)/
(this.maxX-this.minX)*(e-a);d.plots_flipXAxis&&(b=e+a-b);return b};r.getInverseTransformedX=function(b){this.memory.flipXAxis&&(b=this.memory.width+this.memory.offsetLeft-b);return(b-this.memory.offsetLeft)*(this.maxX-this.minX)/(this.memory.width-this.memory.offsetLeft)+this.minX};r.setup=function(){let b=Number.MAX_VALUE,d=Number.MIN_VALUE,h=Number.MIN_VALUE;for(let a=0,g=this.data.length;a<g;a++)b=e.min(b,this.data[a].x),d=e.max(d,this.data[a].x),h=e.max(h,this.data[a].y);this.continuous?(this.minX=
b,this.maxX=d):(this.minX=b-1,this.maxX=d+1);for(let a=0,b=this.data.length;a<b;a++)this.data[a].y/=h};r.zoom=function(b,d,h,a){b=this.getInverseTransformedX(b);d=this.getInverseTransformedX(d);this.minX=e.min(b,d);this.maxX=e.max(b,d);if(a){a=Number.MIN_VALUE;for(let b=0,d=this.data.length;b<d;b++)n.isBetween(this.data[b].x,this.minX,this.maxX)&&(a=e.max(a,this.data[b].y));return 1/a}};r.translate=function(b,d){b=b/(d-this.memory.offsetLeft)*(this.maxX-this.minX)*(this.memory.flipXAxis?1:-1);this.minX+=
b;this.maxX+=b};r.alertMetadata=function(){alert(this.metadata.join("\n"))};r.getInternalCoordinates=function(b,d){return new ChemDoodle.structures.Point(this.getInverseTransformedX(b),this.getInverseTransformedY(d))};r.getClosestPlotInternalCoordinates=function(b){var d=this.getInverseTransformedX(b-1);b=this.getInverseTransformedX(b+1);if(d>b){var e=d;d=b;b=e}e=-1;let a=-Infinity,g=!1;for(let h=0,f=this.data.length;h<f;h++){let f=this.data[h];if(n.isBetween(f.x,d,b))f.y>a&&(g=!0,a=f.y,e=h);else if(g)break}if(-1===
e)return k;d=this.data[e];return new ChemDoodle.structures.Point(d.x,100*d.y)};r.getClosestPeakInternalCoordinates=function(b){var d=this.getInverseTransformedX(b);b=0;var h=Infinity;for(let g=0,f=this.data.length;g<f;g++){var a=e.abs(this.data[g].x-d);if(a<=h)h=a,b=g;else break}h=d=b;a=this.data[b].y;var g=this.data[b].y;for(let a=b+1,d=this.data.length;a<d;a++)if(this.data[a].y+.05>g)g=this.data[a].y,h=a;else break;for(g=b-1;0<=g;g--)if(this.data[g].y+.05>a)a=this.data[g].y,d=g;else break;b=this.data[d-
b>h-b?h:d];return new ChemDoodle.structures.Point(b.x,100*b.y)}})(ChemDoodle.extensions,ChemDoodle.structures,ChemDoodle.math,ChemDoodle.lib.jQuery,Math);
(function(f,q,n,r){q._Shape=function(){};q=q._Shape.prototype;q.drawDecorations=function(e,f){if(this.isHover){let b=this.getPoints();for(let d=0,h=b.length;d<h;d++){let a=b[d];this.drawAnchor(e,f,a,a===this.hoverPoint)}}};q.getBounds=function(){let e=new f.Bounds,k=this.getPoints();for(let b=0,d=k.length;b<d;b++){let d=k[b];e.expand(d.x,d.y)}return e};q.drawAnchor=function(e,f,b,d){e.save();e.translate(b.x,b.y);e.rotate(n.PI/4);e.scale(1/f.scale,1/f.scale);e.beginPath();e.moveTo(-4,-4);e.lineTo(4,
-4);e.lineTo(4,4);e.lineTo(-4,4);e.closePath();e.fillStyle=d?f.colorHover:"white";e.fill();e.beginPath();e.moveTo(-4,-2);e.lineTo(-4,-4);e.lineTo(-2,-4);e.moveTo(2,-4);e.lineTo(4,-4);e.lineTo(4,-2);e.moveTo(4,2);e.lineTo(4,4);e.lineTo(2,4);e.moveTo(-2,4);e.lineTo(-4,4);e.lineTo(-4,2);e.moveTo(-4,-2);e.strokeStyle="rgba(0,0,0,.2)";e.lineWidth=5;e.stroke();e.strokeStyle="blue";e.lineWidth=1;e.stroke();e.restore()}})(ChemDoodle.math,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e,k){r.AtomMapping=function(b,d){this.o1=b;this.o2=d;this.label="0";this.error=!1};q=r.AtomMapping.prototype=new r._Shape;q.drawDecorations=function(b,d){if(this.isHover||this.isSelected)b.strokeStyle=this.isHover?d.colorHover:d.colorSelect,b.lineWidth=1,b.beginPath(),b.moveTo(this.o1.x,this.o1.y),b.lineTo(this.o2.x,this.o2.y),b.setLineDash([2]),b.stroke(),b.setLineDash([])};q.draw=function(b,d){if(this.o1&&this.o2){this.x1=this.o1.x+14*e.cos(this.o1.angleOfLeastInterference);this.y1=
this.o1.y-14*e.sin(this.o1.angleOfLeastInterference);this.x2=this.o2.x+14*e.cos(this.o2.angleOfLeastInterference);this.y2=this.o2.y-14*e.sin(this.o2.angleOfLeastInterference);b.font=f.getFontString(d.text_font_size,d.text_font_families,d.text_font_bold,d.text_font_italic);let h=this.label,a=b.measureText(h).width;this.isLassoed&&(b.fillStyle=d.colorHover,b.fillRect(this.x1-a/2-3,this.y1-d.text_font_size/2-3,a+6,d.text_font_size+6),b.fillRect(this.x2-a/2-3,this.y2-d.text_font_size/2-3,a+6,d.text_font_size+
6));let g=this.error?d.colorError:d.shapes_color;if(this.isHover||this.isSelected)g=this.isHover?d.colorHover:d.colorSelect;b.fillStyle=g;b.fillRect(this.x1-a/2-1,this.y1-d.text_font_size/2-1,a+2,d.text_font_size+2);b.fillRect(this.x2-a/2-1,this.y2-d.text_font_size/2-1,a+2,d.text_font_size+2);b.textAlign="center";b.textBaseline="middle";b.fillStyle=d.backgroundColor;b.fillText(h,this.x1,this.y1);b.fillText(h,this.x2,this.y2)}};q.getPoints=function(){return[new n.Point(this.x1,this.y1),new n.Point(this.x2,
this.y2)]};q.isOver=function(b,d){return this.x1?b.distance({x:this.x1,y:this.y1})<d||b.distance({x:this.x2,y:this.y2})<d:!1}})(ChemDoodle.extensions,ChemDoodle.math,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e,k){r.Bracket=function(b,d){this.p1=b?b:new n.Point;this.p2=d?d:new n.Point};r=r.Bracket.prototype=new r._Shape;r.charge=0;r.mult=0;r.repeat=0;r.draw=function(b,d){let h=e.min(this.p1.x,this.p2.x),a=e.max(this.p1.x,this.p2.x),g=e.min(this.p1.y,this.p2.y),l=e.max(this.p1.y,this.p2.y),k=l-g;var m=k/10;b.beginPath();b.moveTo(h+m,g);b.lineTo(h,g);b.lineTo(h,l);b.lineTo(h+m,l);b.moveTo(a-m,l);b.lineTo(a,l);b.lineTo(a,g);b.lineTo(a-m,g);this.isLassoed&&(m=b.createLinearGradient(this.p1.x,
this.p1.y,this.p2.x,this.p2.y),m.addColorStop(0,"rgba(212, 99, 0, 0)"),m.addColorStop(.5,"rgba(212, 99, 0, 0.8)"),m.addColorStop(1,"rgba(212, 99, 0, 0)"),b.lineWidth=d.shapes_lineWidth+5,b.strokeStyle=m,b.lineJoin="miter",b.lineCap="square",b.stroke());b.strokeStyle=d.shapes_color;b.lineWidth=d.shapes_lineWidth;b.lineJoin="miter";b.lineCap="butt";b.stroke();0!==this.charge&&(b.fillStyle=d.text_color,b.textAlign="left",b.textBaseline="alphabetic",b.font=f.getFontString(d.text_font_size,d.text_font_families),
m=this.charge.toFixed(0),m="1"===m?"+":"-1"===m?"\u2013":m.startsWith("-")?m.substring(1)+"\u2013":m+"+",b.fillText(m,a+5,g+5));0!==this.mult&&(b.fillStyle=d.text_color,b.textAlign="right",b.textBaseline="middle",b.font=f.getFontString(d.text_font_size,d.text_font_families),b.fillText(this.mult.toFixed(0),h-5,g+k/2));0!==this.repeat&&(b.fillStyle=d.text_color,b.textAlign="left",b.textBaseline="top",b.font=f.getFontString(d.text_font_size,d.text_font_families),d=this.repeat.toFixed(0),b.fillText(d,
a+5,l-5))};r.getPoints=function(){return[this.p1,this.p2]};r.isOver=function(b,d){return q.isBetween(b.x,this.p1.x,this.p2.x)&&q.isBetween(b.y,this.p1.y,this.p2.y)}})(ChemDoodle.extensions,ChemDoodle.math,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e,k,b){e.DynamicBracket=function(b,a){this.b1=b;this.b2=a;this.n1=1;this.n2=4;this.contents=[];this.ps=[]};q=e.DynamicBracket.prototype=new e._Shape;q.drawDecorations=function(b,a){if(this.isHover)for(let d=0,e=this.contents.length;d<e;d++){a=this.contents[d];let g=b.createRadialGradient(a.x-1,a.y-1,0,a.x,a.y,7);g.addColorStop(0,"rgba(212, 99, 0, 0)");g.addColorStop(.7,"rgba(212, 99, 0, 0.8)");b.fillStyle=g;b.beginPath();b.arc(a.x,a.y,5,0,2*k.PI,!1);b.fill()}};let d=function(b,a,
d,e,f){a=[];var g=0<f.length?-1===f.indexOf(d.a1)?d.a2:d.a1:d.a1.distance(e.getCenter())<d.a2.distance(e.getCenter())?d.a1:d.a2;e=g.angle(d.getNeighbor(g));var h=e+k.PI/2;d=d.getLength()/(1<f.length?4:2);f=g.x+d*k.cos(e);g=g.y-d*k.sin(e);var l=10*k.cos(h),v=10*k.sin(h);h=f+l;d=g-v;f-=l;g+=v;v=-4*k.cos(e);var n=-4*k.sin(e);e=h+v;l=d-n;v=f+v;n=g-n;b.beginPath();b.moveTo(e,l);b.lineTo(h,d);b.lineTo(f,g);b.lineTo(v,n);b.stroke();a.push(new r.Point(h,d));a.push(new r.Point(f,g));return a};q.draw=function(b,
a){if(this.b1&&this.b2){var g=this.error?a.colorError:a.shapes_color;if(this.isHover||this.isSelected)g=this.isHover?a.colorHover:a.colorSelect;b.strokeStyle=g;b.fillStyle=b.strokeStyle;b.lineWidth=a.shapes_lineWidth;b.lineJoin="miter";b.lineCap="butt";g=d(b,a,this.b1,this.b2,this.contents);let e=d(b,a,this.b2,this.b1,this.contents);this.ps=g.concat(e);this.b1.getCenter().x>this.b2.getCenter().x?this.textPos=this.ps[0].x>this.ps[1].x+5?this.ps[0]:this.ps[1]:this.textPos=this.ps[2].x>this.ps[3].x+
5?this.ps[2]:this.ps[3];!this.error&&0<this.contents.length&&(b.font=f.getFontString(a.text_font_size,a.text_font_families,a.text_font_bold,a.text_font_italic),b.fillStyle=this.isHover?a.colorHover:a.text_color,b.textAlign="left",b.textBaseline="bottom",b.fillText(this.n1+"-"+this.n2,this.textPos.x+2,this.textPos.y+2))}};q.getPoints=function(){return this.ps};q.isOver=function(b,a){return!1};q.setContents=function(d){this.contents=[];let a=d.getMoleculeByAtom(this.b1.a1);d=d.getMoleculeByAtom(this.b2.a1);
if(a&&a===d){var g=d=0;for(let b=0,f=a.rings.length;b<f;b++){var e=a.rings[b];for(let a=0,b=e.bonds.length;a<b;a++){var h=e.bonds[a];h===this.b1?d++:h===this.b2&&g++}}d=1===d&&1===g&&this.b1.ring===this.b2.ring;this.contents.flippable=d;if(this.b1.ring===b&&this.b2.ring===b||d)for(let b=0,f=a.atoms.length;b<f;b++){h=e=g=!1;for(let b=0,d=a.bonds.length;b<d;b++)a.bonds[b].visited=!1;let f=new r.Queue,l=a.atoms[b];for(f.enqueue(l);!(f.isEmpty()||g&&e);){let b=f.dequeue();d&&(!this.flip&&b===this.b1.a1||
this.flip&&b===this.b1.a2)&&(h=!0);for(let d=0,c=a.bonds.length;d<c;d++){let c=a.bonds[d];if(c.a1===b||c.a2===b)c===this.b1?g=!0:c===this.b2?e=!0:c.visited||(c.visited=!0,f.enqueue(c.getNeighbor(b)))}}g&&e&&(!d||h)&&this.contents.push(l)}}}})(ChemDoodle.extensions,ChemDoodle.math,ChemDoodle.lib.jsBezier,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e,k){r.Line=function(b,e){this.p1=b?b:new n.Point;this.p2=e?e:new n.Point};r.Line.ARROW_SYNTHETIC="synthetic";r.Line.ARROW_RETROSYNTHETIC="retrosynthetic";r.Line.ARROW_RESONANCE="resonance";r.Line.ARROW_EQUILIBRIUM="equilibrium";let b=r.Line.prototype=new r._Shape;b.arrowType=k;b.topText=k;b.bottomText=k;b.draw=function(b,h){if(this.isLassoed){var a=b.createLinearGradient(this.p1.x,this.p1.y,this.p2.x,this.p2.y);a.addColorStop(0,"rgba(212, 99, 0, 0)");a.addColorStop(.5,"rgba(212, 99, 0, 0.8)");
a.addColorStop(1,"rgba(212, 99, 0, 0)");var d=this.p1.angle(this.p2)+e.PI/2,l=e.cos(d),k=e.sin(d);d=this.p1.x-2.5*l;var m=this.p1.y+2.5*k,n=this.p1.x+2.5*l,u=this.p1.y-2.5*k,w=this.p2.x+2.5*l,q=this.p2.y-2.5*k;l=this.p2.x-2.5*l;k=this.p2.y+2.5*k;b.fillStyle=a;b.beginPath();b.moveTo(d,m);b.lineTo(n,u);b.lineTo(w,q);b.lineTo(l,k);b.closePath();b.fill()}b.strokeStyle=h.shapes_color;b.fillStyle=h.shapes_color;b.lineWidth=h.shapes_lineWidth;b.lineJoin="miter";b.lineCap="butt";if(this.p1.x!==this.p2.x||
this.p1.y!==this.p2.y){if(this.arrowType===r.Line.ARROW_RETROSYNTHETIC){d=2*e.sqrt(2);a=h.shapes_arrowLength_2D/d;n=this.p1.angle(this.p2);u=n+e.PI/2;d=h.shapes_arrowLength_2D/d;m=e.cos(n);n=e.sin(n);let g=e.cos(u),f=e.sin(u);u=this.p1.x-g*a;w=this.p1.y+f*a;q=this.p1.x+g*a;l=this.p1.y-f*a;k=this.p2.x+g*a-m*d;var y=this.p2.y-f*a+n*d,c=this.p2.x-g*a-m*d,p=this.p2.y+f*a+n*d,A=this.p2.x+g*a*2-m*d*2;let v=this.p2.y-f*a*2+n*d*2;m=this.p2.x-g*a*2-m*d*2;a=this.p2.y+f*a*2+n*d*2;b.beginPath();b.moveTo(q,l);
b.lineTo(k,y);b.moveTo(A,v);b.lineTo(this.p2.x,this.p2.y);b.lineTo(m,a);b.moveTo(c,p);b.lineTo(u,w)}else this.arrowType===r.Line.ARROW_EQUILIBRIUM?(a=2*e.sqrt(2),y=h.shapes_arrowLength_2D/a/2,m=this.p1.angle(this.p2),u=m+e.PI/2,a=2*h.shapes_arrowLength_2D/e.sqrt(3),d=e.cos(m),m=e.sin(m),n=e.cos(u),u=e.sin(u),w=this.p1.x-n*y,q=this.p1.y+u*y,c=this.p1.x+n*y,p=this.p1.y-u*y,l=this.p2.x+n*y,k=this.p2.y-u*y,A=this.p2.x-n*y,y=this.p2.y+u*y,b.beginPath(),b.moveTo(c,p),b.lineTo(l,k),b.moveTo(A,y),b.lineTo(w,
q),b.stroke(),y=l-d*a*.8,c=k+m*a*.8,p=l+n*h.shapes_arrowLength_2D/3-d*a,A=k-u*h.shapes_arrowLength_2D/3+m*a,b.beginPath(),b.moveTo(l,k),b.lineTo(p,A),b.lineTo(y,c),b.closePath(),b.fill(),b.stroke(),y=w+d*a*.8,c=q-m*a*.8,p=w-n*h.shapes_arrowLength_2D/3+d*a,A=q+u*h.shapes_arrowLength_2D/3-m*a,b.beginPath(),b.moveTo(w,q),b.lineTo(p,A),b.lineTo(y,c),b.closePath(),b.fill()):this.arrowType===r.Line.ARROW_SYNTHETIC?(m=this.p1.angle(this.p2),n=m+e.PI/2,a=2*h.shapes_arrowLength_2D/e.sqrt(3),d=e.cos(m),m=e.sin(m),
l=e.cos(n),k=e.sin(n),b.beginPath(),b.moveTo(this.p1.x,this.p1.y),b.lineTo(this.p2.x-d*a/2,this.p2.y+m*a/2),b.stroke(),n=this.p2.x-d*a*.8,u=this.p2.y+m*a*.8,w=this.p2.x+l*h.shapes_arrowLength_2D/3-d*a,q=this.p2.y-k*h.shapes_arrowLength_2D/3+m*a,d=this.p2.x-l*h.shapes_arrowLength_2D/3-d*a,a=this.p2.y+k*h.shapes_arrowLength_2D/3+m*a,b.beginPath(),b.moveTo(this.p2.x,this.p2.y),b.lineTo(d,a),b.lineTo(n,u),b.lineTo(w,q),b.closePath(),b.fill()):this.arrowType===r.Line.ARROW_RESONANCE?(m=this.p1.angle(this.p2),
u=m+e.PI/2,a=2*h.shapes_arrowLength_2D/e.sqrt(3),d=e.cos(m),m=e.sin(m),n=e.cos(u),u=e.sin(u),b.beginPath(),b.moveTo(this.p1.x+d*a/2,this.p1.y-m*a/2),b.lineTo(this.p2.x-d*a/2,this.p2.y+m*a/2),b.stroke(),w=this.p2.x-d*a*.8,q=this.p2.y+m*a*.8,l=this.p2.x+n*h.shapes_arrowLength_2D/3-d*a,k=this.p2.y-u*h.shapes_arrowLength_2D/3+m*a,y=this.p2.x-n*h.shapes_arrowLength_2D/3-d*a,c=this.p2.y+u*h.shapes_arrowLength_2D/3+m*a,b.beginPath(),b.moveTo(this.p2.x,this.p2.y),b.lineTo(y,c),b.lineTo(w,q),b.lineTo(l,k),
b.closePath(),b.fill(),b.stroke(),w=this.p1.x+d*a*.8,q=this.p1.y-m*a*.8,l=this.p1.x-n*h.shapes_arrowLength_2D/3+d*a,k=this.p1.y+u*h.shapes_arrowLength_2D/3-m*a,y=this.p1.x+n*h.shapes_arrowLength_2D/3+d*a,c=this.p1.y-u*h.shapes_arrowLength_2D/3-m*a,b.beginPath(),b.moveTo(this.p1.x,this.p1.y),b.lineTo(y,c),b.lineTo(w,q),b.lineTo(l,k),b.closePath(),b.fill()):(b.beginPath(),b.moveTo(this.p1.x,this.p1.y),b.lineTo(this.p2.x,this.p2.y));b.stroke();if(this.topText||this.bottomText)b.font=f.getFontString(h.text_font_size,
h.text_font_families,h.text_font_bold,h.text_font_italic),b.fillStyle=h.text_color;this.topText&&(b.textAlign="center",b.textBaseline="bottom",b.fillText(this.topText,(this.p1.x+this.p2.x)/2,this.p1.y-5));this.bottomText&&(b.textAlign="center",b.textBaseline="top",b.fillText(this.bottomText,(this.p1.x+this.p2.x)/2,this.p1.y+5))}};b.getPoints=function(){return[this.p1,this.p2]};b.isOver=function(b,e){b=q.distanceFromPointToLineInclusive(b,this.p1,this.p2);return-1!==b&&b<e}})(ChemDoodle.extensions,
ChemDoodle.math,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e,k){let b=function(a){let b=[];if(a instanceof n.Atom)if(0===a.bondNumber)b.push(e.PI);else{if(a.angles){if(1===a.angles.length)b.push(a.angles[0]+e.PI);else{for(let d=1,g=a.angles.length;d<g;d++)b.push(a.angles[d-1]+(a.angles[d]-a.angles[d-1])/2);var d=a.angles[a.angles.length-1];b.push(d+(a.angles[0]+2*e.PI-d)/2)}a.largestAngle>e.PI&&(b=[a.angleOfLeastInterference]);if(a.bonds)for(let g=0,e=a.bonds.length;g<e;g++)if(d=a.bonds[g],2===d.bondOrder&&(d=d.getNeighbor(a),"O"===d.label)){b=
[d.angle(a)];break}}}else a=a.a1.angle(a.a2),b.push(a+e.PI/2),b.push(a+3*e.PI/2);for(let a=0,d=b.length;a<d;a++){for(;b[a]>2*e.PI;)b[a]-=2*e.PI;for(;0>b[a];)b[a]+=2*e.PI}return b},d=function(a,b){let d=3;if(a instanceof n.Atom){if(a.isLabelVisible(b)&&(d=8),0!==a.charge||0!==a.numRadical||0!==a.numLonePair)d=13}else a instanceof n.Point?d=0:1<a.bondOrder&&(d=5);return d},h=function(a,b,h,f,k,r,u,w,q,y){var c=r.angle(k),g=u.angle(w),l=e.cos(c);c=e.sin(c);var m=d(h,b);k.x-=l*m;k.y+=c*m;m=g+e.PI/2;h=
2*b.shapes_arrowLength_2D/e.sqrt(3);l=e.cos(g);c=e.sin(g);let v=e.cos(m),x=e.sin(m);w.x-=5*l;w.y+=5*c;g=new n.Point(w.x,w.y);m=d(f,b)/3;g.x-=l*m;g.y+=c*m;w.x-=l*(.8*h+m);w.y+=c*(.8*h+m);f=g.x-l*h*.8;m=g.y+c*h*.8;let z=new n.Point(g.x+v*b.shapes_arrowLength_2D/3-l*h,g.y-x*b.shapes_arrowLength_2D/3+c*h);b=new n.Point(g.x-v*b.shapes_arrowLength_2D/3-l*h,g.y+x*b.shapes_arrowLength_2D/3+c*h);c=l=!0;1===q&&(z.distance(r)>b.distance(r)?c=!1:l=!1);a.beginPath();a.moveTo(g.x,g.y);c&&a.lineTo(b.x,b.y);a.lineTo(f,
m);l&&a.lineTo(z.x,z.y);a.closePath();a.fill();a.stroke();a.beginPath();a.moveTo(k.x,k.y);a.bezierCurveTo(r.x,r.y,u.x,u.y,w.x,w.y);a.stroke();y.push([k,r,u,w])};r.Pusher=function(a,b,d){this.o1=a;this.o2=b;this.numElectron=d?d:1};r=r.Pusher.prototype=new r._Shape;r.drawDecorations=function(a,b){if(this.isHover){var d=this.o1 instanceof n.Atom?new n.Point(this.o1.x,this.o1.y):this.o1.getCenter(),g=this.o2 instanceof n.Atom?new n.Point(this.o2.x,this.o2.y):this.o2.getCenter();d=[d,g];for(let e=0,h=
d.length;e<h;e++)g=d[e],this.drawAnchor(a,b,g,g===this.hoverPoint)}};r.draw=function(a,d){if(this.o1&&this.o2){a.strokeStyle=d.shapes_color;a.fillStyle=d.shapes_color;a.lineWidth=d.shapes_lineWidth;a.lineJoin="miter";a.lineCap="butt";let l=this.o1 instanceof n.Atom?new n.Point(this.o1.x,this.o1.y):this.o1.getCenter(),v=this.o2 instanceof n.Atom?new n.Point(this.o2.x,this.o2.y):this.o2.getCenter();var g=b(this.o1),k=b(this.o2);let c,p;var m=Infinity;for(let a=0,b=g.length;a<b;a++)for(let b=0,d=k.length;b<
d;b++){var r=new n.Point(l.x+35*e.cos(g[a]),l.y-35*e.sin(g[a])),u=new n.Point(v.x+35*e.cos(k[b]),v.y-35*e.sin(k[b])),w=r.distance(u);w<m&&(m=w,c=r,p=u)}this.caches=[];-1===this.numElectron?(r=l.distance(v)/2,k=l.angle(v),g=k+e.PI/2,u=e.cos(k),w=e.sin(k),k=new n.Point(l.x+(r-1)*u,l.y-(r-1)*w),m=new n.Point(k.x+35*e.cos(g+e.PI/6),k.y-35*e.sin(g+e.PI/6)),r=new n.Point(l.x+(r+1)*u,l.y-(r+1)*w),g=new n.Point(r.x+35*e.cos(g-e.PI/6),r.y-35*e.sin(g-e.PI/6)),h(a,d,this.o1,k,l,c,m,k,1,this.caches),h(a,d,this.o2,
r,v,p,g,r,1,this.caches)):(f.intersectLines(l.x,l.y,c.x,c.y,v.x,v.y,p.x,p.y)&&(g=c,c=p,p=g),g=c.angle(l),k=p.angle(v),m=e.max(g,k)-e.min(g,k),.001>e.abs(m-e.PI)&&this.o1.molCenter===this.o2.molCenter&&(g+=e.PI/2,k-=e.PI/2,c.x=l.x+35*e.cos(g+e.PI),c.y=l.y-35*e.sin(g+e.PI),p.x=v.x+35*e.cos(k+e.PI),p.y=v.y-35*e.sin(k+e.PI)),h(a,d,this.o1,this.o2,l,c,p,v,this.numElectron,this.caches))}};r.getPoints=function(){return[]};r.isOver=function(a,b){for(let d=0,g=this.caches.length;d<g;d++)if(q.distanceFromCurve(a,
this.caches[d]).distance<b)return!0;return!1}})(ChemDoodle.math,ChemDoodle.lib.jsBezier,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n,r,e){let k=new q.Bond;n.VAP=function(b,d){this.asterisk=new q.Atom("O",b,d);this.substituent;this.bondType=1;this.attachments=[]};f=n.VAP.prototype=new n._Shape;f.drawDecorations=function(b,d){if(this.isHover||this.isSelected){b.strokeStyle=this.isHover?d.colorHover:d.colorSelect;b.lineWidth=1.2;if(this.hoverBond){let e=2*r.PI,a=(this.asterisk.angleForStupidCanvasArcs(this.hoverBond)+r.PI/2)%e;b.strokeStyle=this.isHover?d.colorHover:d.colorSelect;b.beginPath();d=(a+r.PI)%e;d%=2*r.PI;
b.arc(this.asterisk.x,this.asterisk.y,7,a,d,!1);b.stroke();b.beginPath();a+=r.PI;d=(a+r.PI)%e;b.arc(this.hoverBond.x,this.hoverBond.y,7,a,d,!1)}else b.beginPath(),b.arc(this.asterisk.x,this.asterisk.y,7,0,2*r.PI,!1);b.stroke()}};f.draw=function(b,d){b.strokeStyle=this.error?d.colorError:d.shapes_color;b.lineWidth=1;var e=r.sqrt(3)/2;b.beginPath();b.moveTo(this.asterisk.x,this.asterisk.y-4);b.lineTo(this.asterisk.x,this.asterisk.y+4);b.moveTo(this.asterisk.x-4*e,this.asterisk.y-2);b.lineTo(this.asterisk.x+
4*e,this.asterisk.y+2);b.moveTo(this.asterisk.x-4*e,this.asterisk.y+2);b.lineTo(this.asterisk.x+4*e,this.asterisk.y-2);b.stroke();this.asterisk.textBounds=[];this.asterisk.textBounds.push({x:this.asterisk.x-4,y:this.asterisk.y-4,w:8,h:8});e=d.bonds_color;this.error&&(d.bonds_color=d.colorError);k.a1=this.asterisk;this.substituent&&(k.a2=this.substituent,k.bondOrder=this.bondType,k.draw(b,d));k.bondOrder=0;this.error||(d.bonds_color=d.shapes_color);for(let a=0,g=this.attachments.length;a<g;a++)k.a2=
this.attachments[a],k.draw(b,d);d.bonds_color=e};f.getPoints=function(){return[this.asterisk]};f.isOver=function(b,d){return!1}})(ChemDoodle.math,ChemDoodle.structures,ChemDoodle.structures.d2,Math);
(function(f,q,n){f._Mesh=function(){};f=f._Mesh.prototype;f.storeData=function(f,e,k){this.positionData=f;this.normalData=e;this.indexData=k};f.setupBuffers=function(f){this.vertexPositionBuffer=f.createBuffer();f.bindBuffer(f.ARRAY_BUFFER,this.vertexPositionBuffer);f.bufferData(f.ARRAY_BUFFER,new Float32Array(this.positionData),f.STATIC_DRAW);this.vertexPositionBuffer.itemSize=3;this.vertexPositionBuffer.numItems=this.positionData.length/3;this.vertexNormalBuffer=f.createBuffer();f.bindBuffer(f.ARRAY_BUFFER,
this.vertexNormalBuffer);f.bufferData(f.ARRAY_BUFFER,new Float32Array(this.normalData),f.STATIC_DRAW);this.vertexNormalBuffer.itemSize=3;this.vertexNormalBuffer.numItems=this.normalData.length/3;this.indexData&&(this.vertexIndexBuffer=f.createBuffer(),f.bindBuffer(f.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer),f.bufferData(f.ELEMENT_ARRAY_BUFFER,new Uint16Array(this.indexData),f.STATIC_DRAW),this.vertexIndexBuffer.itemSize=1,this.vertexIndexBuffer.numItems=this.indexData.length);if(this.partitions)for(let e=
0,k=this.partitions.length;e<k;e++){let b=this.partitions[e],d=this.generateBuffers(f,b.positionData,b.normalData,b.indexData);b.vertexPositionBuffer=d[0];b.vertexNormalBuffer=d[1];b.vertexIndexBuffer=d[2]}};f.generateBuffers=function(f,e,k,b){let d=f.createBuffer();f.bindBuffer(f.ARRAY_BUFFER,d);f.bufferData(f.ARRAY_BUFFER,new Float32Array(e),f.STATIC_DRAW);d.itemSize=3;d.numItems=e.length/3;e=f.createBuffer();f.bindBuffer(f.ARRAY_BUFFER,e);f.bufferData(f.ARRAY_BUFFER,new Float32Array(k),f.STATIC_DRAW);
e.itemSize=3;e.numItems=k.length/3;let h;b&&(h=f.createBuffer(),f.bindBuffer(f.ELEMENT_ARRAY_BUFFER,h),f.bufferData(f.ELEMENT_ARRAY_BUFFER,new Uint16Array(b),f.STATIC_DRAW),h.itemSize=1,h.numItems=b.length);return[d,e,h]};f.bindBuffers=function(f){this.vertexPositionBuffer||this.setupBuffers(f);f.bindBuffer(f.ARRAY_BUFFER,this.vertexPositionBuffer);f.vertexAttribPointer(f.shader.vertexPositionAttribute,this.vertexPositionBuffer.itemSize,f.FLOAT,!1,0,0);f.bindBuffer(f.ARRAY_BUFFER,this.vertexNormalBuffer);
f.vertexAttribPointer(f.shader.vertexNormalAttribute,this.vertexNormalBuffer.itemSize,f.FLOAT,!1,0,0);this.vertexIndexBuffer&&f.bindBuffer(f.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer)}})(ChemDoodle.structures.d3,Math);
(function(f,q){f._Measurement=function(){};f=f._Measurement.prototype=new f._Mesh;f.render=function(f,r){f.shader.setMatrixUniforms(f);r.measurement_update_3D&&(this.text=this.vertexPositionBuffer=q);this.vertexPositionBuffer||this.calculateData(r);this.bindBuffers(f);f.material.setDiffuseColor(f,r.shapes_color);f.lineWidth(r.shapes_lineWidth);f.drawElements(f.LINES,this.vertexIndexBuffer.numItems,f.UNSIGNED_SHORT,0)};f.renderText=function(f,r){f.shader.setMatrixUniforms(f);this.text||(this.text=
this.getText(r));r={position:[],texCoord:[],translation:[]};f.textImage.pushVertexData(this.text.value,this.text.pos,1,r);f.textMesh.storeData(f,r.position,r.texCoord,r.translation);f.textImage.useTexture(f);f.textMesh.render(f)}})(ChemDoodle.structures.d3);
(function(f,q,n,r,e,k,b,d){n.Angle=function(b,a,d){this.a1=b;this.a2=a;this.a3=d};f=n.Angle.prototype=new n._Measurement;f.calculateData=function(d){let a=[],g=[],h=[];var f=this.a2.distance3D(this.a1),k=this.a2.distance3D(this.a3);this.distUse=e.min(f,k)/2;this.vec1=b.normalize([this.a1.x-this.a2.x,this.a1.y-this.a2.y,this.a1.z-this.a2.z]);this.vec2=b.normalize([this.a3.x-this.a2.x,this.a3.y-this.a2.y,this.a3.z-this.a2.z]);this.angle=q.vec3AngleFrom(this.vec1,this.vec2);f=b.normalize(b.cross(this.vec1,
this.vec2,[]));f=b.normalize(b.cross(f,this.vec1,[]));d=d.measurement_angleBands_3D;for(k=0;k<=d;++k){var n=this.angle*k/d,r=b.scale(this.vec1,e.cos(n),[]);n=b.scale(f,e.sin(n),[]);r=b.scale(b.normalize(b.add(r,n,[])),this.distUse);a.push(this.a2.x+r[0],this.a2.y+r[1],this.a2.z+r[2]);g.push(0,0,0);k<d&&h.push(k,k+1)}this.storeData(a,g,h)};f.getText=function(d){d=b.scale(b.normalize(b.add(this.vec1,this.vec2,[])),this.distUse+.3);return{pos:[this.a2.x+d[0],this.a2.y+d[1],this.a2.z+d[2]],value:[r.angleBounds(this.angle,
!0).toFixed(2)," \u00b0"].join("")}}})(ChemDoodle.ELEMENT,ChemDoodle.extensions,ChemDoodle.structures.d3,ChemDoodle.math,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3);
(function(f,q,n){f.Arrow=function(f,e){let k=[],b=[];for(var d=0;d<=e;d++){var h=2*d*q.PI/e,a=q.sin(h);h=q.cos(h);b.push(0,0,-1,0,0,-1,h,a,0,h,a,0,0,0,-1,0,0,-1,h,a,1,h,a,1);k.push(0,0,0,f*h,f*a,0,f*h,f*a,0,f*h,f*a,2,f*h,f*a,2,f*h*2,f*a*2,2,f*h*2,f*a*2,2,0,0,3)}f=[];for(d=0;d<e;d++){a=8*d;for(let b=0,d=7;b<d;b++){h=b+a;let g=h+d+2;f.push(h,g,h+1,g,h,g-1)}}this.storeData(k,b,f)};f.Arrow.prototype=new f._Mesh})(ChemDoodle.structures.d3,Math);
(function(f,q,n){f.Box=function(f,e,k){f/=2;k/=2;let b=[],d=[];b.push(f,e,-k);b.push(f,e,-k);b.push(-f,e,-k);b.push(f,e,k);b.push(-f,e,k);b.push(-f,e,k);for(var h=6;h--;d.push(0,1,0));b.push(-f,e,k);b.push(-f,e,k);b.push(-f,0,k);b.push(f,e,k);b.push(f,0,k);b.push(f,0,k);for(h=6;h--;d.push(0,0,1));b.push(f,e,k);b.push(f,e,k);b.push(f,0,k);b.push(f,e,-k);b.push(f,0,-k);b.push(f,0,-k);for(h=6;h--;d.push(1,0,0));b.push(f,e,-k);b.push(f,e,-k);b.push(f,0,-k);b.push(-f,e,-k);b.push(-f,0,-k);b.push(-f,0,
-k);for(h=6;h--;d.push(0,0,-1));b.push(-f,e,-k);b.push(-f,e,-k);b.push(-f,0,-k);b.push(-f,e,k);b.push(-f,0,k);b.push(-f,0,k);for(e=6;e--;d.push(-1,0,0));b.push(-f,0,k);b.push(-f,0,k);b.push(-f,0,-k);b.push(f,0,k);b.push(f,0,-k);b.push(f,0,-k);for(f=6;f--;d.push(0,-1,0));this.storeData(b,d)};f.Box.prototype=new f._Mesh})(ChemDoodle.structures.d3,Math);
(function(f,q,n,r,e,k){q.Camera=function(){this.fieldOfView=45;this.aspect=1;this.near=.1;this.far=1E4;this.zoom=1;this.viewMatrix=r.identity([]);this.projectionMatrix=r.identity([])};f=q.Camera.prototype;f.perspectiveProjectionMatrix=function(){let b=e.tan(this.fieldOfView/360*e.PI)*this.near*this.zoom,d=this.aspect*b;return r.frustum(-d,d,-b,b,this.near,this.far,this.projectionMatrix)};f.orthogonalProjectionMatrix=function(){let b=e.tan(this.fieldOfView/360*e.PI)*((this.far-this.near)/2+this.near)*
this.zoom,d=this.aspect*b;return r.ortho(-d,d,-b,b,this.near,this.far,this.projectionMatrix)};f.updateProjectionMatrix=function(b){return b?this.perspectiveProjectionMatrix():this.orthogonalProjectionMatrix()};f.focalLength=function(){return(this.far-this.near)/2+this.near};f.zoomOut=function(){this.zoom=e.min(1.25*this.zoom,200)};f.zoomIn=function(){this.zoom=e.max(this.zoom/1.25,.0025)}})(ChemDoodle.math,ChemDoodle.structures.d3,ChemDoodle.lib.vec3,ChemDoodle.lib.mat4,Math);
(function(f,q,n,r){f.LineArrow=function(){this.storeData([0,0,-3,.1,0,-2.8,0,0,-3,-.1,0,-2.8,0,0,-3,0,0,3,0,0,3,.1,0,2.8,0,0,3,-.1,0,2.8],[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0])};f.LineArrow.prototype=new f._Mesh;f.Compass=function(e,b){this.textImage=new f.TextImage;this.textImage.init(e);this.textImage.updateFont(e,b.text_font_size,b.text_font_families,b.text_font_bold,b.text_font_italic,b.text_font_stroke_3D);this.textMesh=new f.TextMesh;this.textMesh.init(e);var d=3/(b.compass_size_3D/
e.canvas.clientHeight),h=q.tan(b.projectionPerspectiveVerticalFieldOfView_3D/360*q.PI);let a=d/h,g=q.max(a-d,.1);var k=e.canvas.clientWidth/e.canvas.clientHeight;let v;if(b.projectionPerspective_3D){var m=g;v=n.frustum}else m=a,v=n.ortho;let r=m/e.canvas.clientHeight*2*h;h*=m;m=-h;let u=k*m;k*=h;if(0===b.compass_type_3D){let a=(-(e.canvas.clientWidth-b.compass_size_3D)/2+this.textImage.charHeight)*r;b=(-(e.canvas.clientHeight-b.compass_size_3D)/2+this.textImage.charHeight)*r;u-=a;k-=a;m-=b;h-=b}this.projectionMatrix=
v(u,k,m,h,g,a+d);this.translationMatrix=n.translate(n.identity([]),[0,0,-a]);d={position:[],texCoord:[],translation:[]};this.textImage.pushVertexData("X",[3.5,0,0],0,d);this.textImage.pushVertexData("Y",[0,3.5,0],0,d);this.textImage.pushVertexData("Z",[0,0,3.5],0,d);this.textMesh.storeData(e,d.position,d.texCoord,d.translation)};let e=f.Compass.prototype;e.renderArrow=function(e,b,d,h){e.material.setDiffuseColor(e,d);e.shader.setModelViewMatrix(e,h);1===b?e.drawArrays(e.LINES,0,e.lineArrowBuffer.vertexPositionBuffer.numItems):
e.drawElements(e.TRIANGLES,e.arrowBuffer.vertexIndexBuffer.numItems,e.UNSIGNED_SHORT,0)};e.render=function(e,b){e.shader.setProjectionMatrix(e,this.projectionMatrix);1===b.compass_type_3D?e.lineArrowBuffer.bindBuffers(e):e.arrowBuffer.bindBuffers(e);e.material.setTempColors(e,b.bonds_materialAmbientColor_3D,r,b.bonds_materialSpecularColor_3D,b.bonds_materialShininess_3D);let d=n.multiply(this.translationMatrix,e.rotationMatrix,[]),h=q.PI/2;this.renderArrow(e,b.compass_type_3D,b.compass_axisXColor_3D,
n.rotateY(d,h,[]));this.renderArrow(e,b.compass_type_3D,b.compass_axisYColor_3D,n.rotateX(d,-h,[]));this.renderArrow(e,b.compass_type_3D,b.compass_axisZColor_3D,d)};e.renderAxis=function(e){e.shader.setProjectionMatrix(e,this.projectionMatrix);let b=n.multiply(this.translationMatrix,e.rotationMatrix,[]);e.shader.setModelViewMatrix(e,b);this.textImage.useTexture(e);this.textMesh.render(e)}})(ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4);
(function(f,q,n){f.Cylinder=function(f,e,k,b){let d=[],h=[];if(b){for(b=0;b<=k;b++){var a=b%k*2*q.PI/k,g=q.cos(a);a=q.sin(a);h.push(0,-1,0);d.push(0,0,0);h.push(0,-1,0);d.push(f*g,0,f*a)}for(b=0;b<=k;b++)a=b%k*2*q.PI/k,g=q.cos(a),a=q.sin(a),h.push(g,0,a),d.push(f*g,0,f*a),h.push(g,0,a),d.push(f*g,e,f*a);for(b=0;b<=k;b++)a=b%k*2*q.PI/k,g=q.cos(a),a=q.sin(a),h.push(0,1,0),d.push(f*g,e,f*a),h.push(0,1,0),d.push(0,e,0)}else{for(b=0;b<k;b++)a=2*b*q.PI/k,g=q.cos(a),a=q.sin(a),h.push(g,0,a),d.push(f*g,0,
f*a),h.push(g,0,a),d.push(f*g,e,f*a);h.push(1,0,0);d.push(f,0,0);h.push(1,0,0);d.push(f,e,0)}this.storeData(d,h)};f.Cylinder.prototype=new f._Mesh})(ChemDoodle.structures.d3,Math);
(function(f,q,n,r,e){q.Distance=function(e,b,d,f){this.a1=e;this.a2=b;this.node=d;this.offset=f?f:0};q=q.Distance.prototype=new q._Measurement;q.calculateData=function(e){let b=[this.a1.x,this.a1.y,this.a1.z,this.a2.x,this.a2.y,this.a2.z];this.node&&(this.move=this.offset+n.max(e.atoms_useVDWDiameters_3D?f[this.a1.label].vdWRadius*e.atoms_vdwMultiplier_3D:e.atoms_sphereDiameter_3D/2,e.atoms_useVDWDiameters_3D?f[this.a2.label].vdWRadius*e.atoms_vdwMultiplier_3D:e.atoms_sphereDiameter_3D/2),this.displacement=
[(this.a1.x+this.a2.x)/2-this.node.x,(this.a1.y+this.a2.y)/2-this.node.y,(this.a1.z+this.a2.z)/2-this.node.z],r.normalize(this.displacement),e=r.scale(this.displacement,this.move,[]),b[0]+=e[0],b[1]+=e[1],b[2]+=e[2],b[3]+=e[0],b[4]+=e[1],b[5]+=e[2]);this.storeData(b,[0,0,0,0,0,0],[0,1])};q.getText=function(e){e=this.a1.distance3D(this.a2);let b=[(this.a1.x+this.a2.x)/2,(this.a1.y+this.a2.y)/2,(this.a1.z+this.a2.z)/2];if(this.node){let d=r.scale(this.displacement,this.move+.1,[]);b[0]+=d[0];b[1]+=
d[1];b[2]+=d[2]}return{pos:b,value:[e.toFixed(2)," \u212b"].join("")}}})(ChemDoodle.ELEMENT,ChemDoodle.structures.d3,Math,ChemDoodle.lib.vec3);(function(f,q,n,r){q.Fog=function(e,f,b,d){this.fogScene(e,f,b,d)};q.Fog.prototype.fogScene=function(e,k,b,d){this.colorRGB=f.getRGB(e,1);this.fogStart=k;this.fogEnd=b;this.density=d}})(ChemDoodle.math,ChemDoodle.structures.d3,ChemDoodle.lib.vec3);
(function(f,q,n){q.Label=function(f){};q=q.Label.prototype;q.updateVerticesBuffer=function(r,e,k){for(let l=0,v=e.length;l<v;l++){var b=e[l];let m=b.labelMesh;var d=b.atoms;let v={position:[],texCoord:[],translation:[]};var h=0<d.length&&d[0].hetatm!=n;for(let b=0,e=d.length;b<e;b++){var a=d[b],g=a.label;let e=.05;k.atoms_useVDWDiameters_3D?(g=f[g].vdWRadius*k.atoms_vdwMultiplier_3D,0===g&&(g=1),e+=g):k.atoms_sphereDiameter_3D&&(e+=k.atoms_sphereDiameter_3D/2*1.5);if(h)if(!a.hetatm){if(!k.macro_displayAtoms)continue}else if(a.isWater&&
!k.macro_showWaters)continue;r.textImage.pushVertexData(a.altLabel?a.altLabel:a.label,[a.x,a.y,a.z],e,v)}if((b=b.chains)&&(k.proteins_displayRibbon||k.proteins_displayBackbone))for(let g=0,e=b.length;g<e;g++){d=b[g];for(let b=0,g=d.length;b<g;b++)h=d[b],h.name&&(a=h.cp1,r.textImage.pushVertexData(h.name,[a.x,a.y,a.z],2,v))}m.storeData(r,v.position,v.texCoord,v.translation,v.zDepth)}};q.render=function(f,e,k){f.shader.setMatrixUniforms(f);f.textImage.useTexture(f);for(let b=0,d=k.length;b<d;b++)k[b].labelMesh&&
k[b].labelMesh.render(f)}})(ChemDoodle.ELEMENT,ChemDoodle.structures.d3);(function(f,q,n){f.Sphere=function(f,e,k){let b=[],d=[];for(var h=0;h<=e;h++){var a=h*q.PI/e,g=q.sin(a);a=q.cos(a);for(var l=0;l<=k;l++){var v=2*l*q.PI/k,m=q.sin(v);v=q.cos(v)*g;let e=a;m*=g;d.push(v,e,m);b.push(f*v,f*e,f*m)}}f=[];k+=1;for(h=0;h<e;h++)for(g=0;g<k;g++)a=h*k+g%k,l=a+k,f.push(a,a+1,l),g<k-1&&f.push(l,a+1,l+1);this.storeData(b,d,f)};f.Sphere.prototype=new f._Mesh})(ChemDoodle.structures.d3,Math);
(function(f,q,n,r,e){function k(b,e,a,g){this.entire=b;this.name=e;this.indexes=a;this.pi=g}let b=k.prototype;b.getColor=function(b){return b.macro_colorByChain?this.entire.chainColor:this.name?this.getResidueColor(f[this.name]?this.name:"*",b):this.helix?this.entire.front?b.proteins_ribbonCartoonHelixPrimaryColor:b.proteins_ribbonCartoonHelixSecondaryColor:this.sheet?b.proteins_ribbonCartoonSheetColor:this.entire.front?b.proteins_primaryColor:b.proteins_secondaryColor};b.getResidueColor=function(b,
e){b=f[b];if("shapely"===e.proteins_residueColor)return b.shapelyColor;if("amino"===e.proteins_residueColor)return b.aminoColor;if("polarity"===e.proteins_residueColor){if(b.polar)return"#C10000"}else if("acidity"===e.proteins_residueColor){if(1===b.acidity)return"#0000FF";if(-1===b.acidity)return"#FF0000";if(!b.polar)return"#773300"}return"#FFFFFF"};b.render=function(b,e,a){if(this.entire.partitions&&this.pi!==this.entire.partitions.lastRender){var d=this.entire.partitions[this.pi];b.bindBuffer(b.ARRAY_BUFFER,
d.vertexPositionBuffer);b.vertexAttribPointer(b.shader.vertexPositionAttribute,d.vertexPositionBuffer.itemSize,b.FLOAT,!1,0,0);b.bindBuffer(b.ARRAY_BUFFER,d.vertexNormalBuffer);b.vertexAttribPointer(b.shader.vertexNormalAttribute,d.vertexNormalBuffer.itemSize,b.FLOAT,!1,0,0);b.bindBuffer(b.ELEMENT_ARRAY_BUFFER,d.vertexIndexBuffer);this.entire.partitions.lastRender=this.pi}this.vertexIndexBuffer||(this.vertexIndexBuffer=b.createBuffer(),b.bindBuffer(b.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer),b.bufferData(b.ELEMENT_ARRAY_BUFFER,
new Uint16Array(this.indexes),b.STATIC_DRAW),this.vertexIndexBuffer.itemSize=1,this.vertexIndexBuffer.numItems=this.indexes.length);b.bindBuffer(b.ELEMENT_ARRAY_BUFFER,this.vertexIndexBuffer);a||"rainbow"===e.proteins_residueColor||b.material.setDiffuseColor(b,this.getColor(e));b.drawElements(b.TRIANGLES,this.vertexIndexBuffer.numItems,b.UNSIGNED_SHORT,0)};q.Ribbon=function(b,f,a){let d=b[0].lineSegments.length,h=b[0].lineSegments[0].length;this.partitions=[];this.partitions.lastRender=0;this.front=
0<f;for(let g=0,e=b.length;g<e;g++){if(!v||65E3<v.positionData.length){0<this.partitions.length&&g--;var v={count:0,positionData:[],normalData:[]};this.partitions.push(v)}var m=b[g];v.count++;for(var x=0;x<d;x++){var u=a?m.lineSegmentsCartoon[x]:m.lineSegments[x],w=0===x,q=!1;for(var y=0;y<h;y++){var c=u[y],p=g,A=y+1;g===b.length-1&&y===h-1?A--:y===h-1&&(p++,A=0);A=a?b[p].lineSegmentsCartoon[x][A]:b[p].lineSegments[x][A];p=!1;var C=x+1;x===d-1&&(C-=2,p=!0);C=a?m.lineSegmentsCartoon[C][y]:m.lineSegments[C][y];
A=[A.x-c.x,A.y-c.y,A.z-c.z];C=[C.x-c.x,C.y-c.y,C.z-c.z];let e=r.cross(A,C,[]);0===y&&(r.normalize(A),r.scale(A,-1),v.normalData.push(A[0],A[1],A[2]),v.positionData.push(c.x,c.y,c.z));w||q?(r.normalize(C),r.scale(C,-1),v.normalData.push(C[0],C[1],C[2]),v.positionData.push(c.x,c.y,c.z),w&&y===h-1&&(w=!1,y=-1)):(r.normalize(e),(p&&!this.front||!p&&this.front)&&r.scale(e,-1),v.normalData.push(e[0],e[1],e[2]),r.scale(e,n.abs(f)),v.positionData.push(c.x+e[0],c.y+e[1],c.z+e[2]),x===d-1&&y===h-1&&(q=!0,y=
-1));if(-1===y||y===h-1)r.normalize(A),v.normalData.push(A[0],A[1],A[2]),v.positionData.push(c.x,c.y,c.z)}}}d+=2;h+=2;this.segments=[];this.partitionSegments=[];for(let g=0,l=this.partitions.length;g<l;g++){f=this.partitions[g];v=[];m=e;for(let l=0,n=f.count-1;l<n;l++){m=l;for(x=0;x<g;x++)m+=this.partitions[x].count-1;m=b[m];u=l*d*h;x=[];for(let a=0,b=d-1;a<b;a++)for(w=u+a*h,q=0;q<h-1;q++)y=1,l===n&&(y=0),y=[w+q,w+h+q,w+h+q+y,w+q,w+q+y,w+h+q+y],q!==h-1&&(this.front?x.push(y[0],y[1],y[2],y[3],y[5],
y[4]):x.push(y[0],y[2],y[1],y[3],y[4],y[5])),q!==h-2||l===f.count-2&&g===this.partitions.length-1||(c=d*h-q,y[2]+=c,y[4]+=c,y[5]+=c),this.front?v.push(y[0],y[1],y[2],y[3],y[5],y[4]):v.push(y[0],y[2],y[1],y[3],y[4],y[5]);a&&m.split&&(v=new k(this,e,v,g),v.helix=m.helix,v.sheet=m.sheet,this.partitionSegments.push(v),v=[]);this.segments.push(new k(this,m.name,x,g))}f=new k(this,e,v,g);f.helix=m.helix;f.sheet=m.sheet;this.partitionSegments.push(f)}this.storeData(this.partitions[0].positionData,this.partitions[0].normalData);
1===this.partitions.length&&(this.partitions=e)};(q.Ribbon.prototype=new q._Mesh).render=function(b,f){this.bindBuffers(b);let a=f.macro_colorByChain?this.chainColor:e;a||(a=this.front?f.proteins_primaryColor:f.proteins_secondaryColor);b.material.setDiffuseColor(b,a);for(let a=0,d=this.partitionSegments.length;a<d;a++)this.partitionSegments[a].render(b,f,!f.proteins_ribbonCartoonize)}})(ChemDoodle.RESIDUE,ChemDoodle.structures.d3,Math,ChemDoodle.lib.vec3);
(function(f,q,n,r,e){q.Light=function(e,b,d){this.camera=new q.Camera;this.lightScene(e,b,d)};e=q.Light.prototype;e.lightScene=function(e,b,d){this.diffuseRGB=f.getRGB(e,1);this.specularRGB=f.getRGB(b,1);this.direction=d;this.updateView()};e.updateView=function(){var e=n.normalize(this.direction,[]);let b=n.scale(e,(this.camera.near-this.camera.far)/2-this.camera.near,[]);e=n.equal(e,[0,1,0])?[0,0,1]:[0,1,0];r.lookAt(b,[0,0,0],e,this.camera.viewMatrix);this.camera.orthogonalProjectionMatrix()}})(ChemDoodle.math,
ChemDoodle.structures.d3,ChemDoodle.lib.vec3,ChemDoodle.lib.mat4);(function(f,q){f.Line=function(){this.storeData([0,0,0,0,1,0],[0,0,0,0,0,0])};f.Line.prototype=new f._Mesh})(ChemDoodle.structures.d3);
(function(f,q,n){q.Material=function(){};q=q.Material.prototype;q.setTempColors=function(n,e,k,b,d){e&&n.shader.setMaterialAmbientColor(n,f.getRGB(e,1));k&&n.shader.setMaterialDiffuseColor(n,f.getRGB(k,1));b&&n.shader.setMaterialSpecularColor(n,f.getRGB(b,1));n.shader.setMaterialShininess(n,d);n.shader.setMaterialAlpha(n,1)};q.setDiffuseColor=function(n,e){n.shader.setMaterialDiffuseColor(n,f.getRGB(e,1))};q.setAlpha=function(f,e){f.shader.setMaterialAlpha(f,e)}})(ChemDoodle.math,ChemDoodle.structures.d3);
(function(f,q,n,r){f.Picker=function(){};f=f.Picker.prototype;f.init=function(e){this.framebuffer=e.createFramebuffer();let f=e.createTexture(),b=e.createRenderbuffer();e.bindTexture(e.TEXTURE_2D,f);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MAG_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MIN_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_S,e.CLAMP_TO_EDGE);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_T,e.CLAMP_TO_EDGE);e.bindRenderbuffer(e.RENDERBUFFER,b);e.bindFramebuffer(e.FRAMEBUFFER,
this.framebuffer);e.framebufferTexture2D(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0,e.TEXTURE_2D,f,0);e.framebufferRenderbuffer(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.RENDERBUFFER,b);e.bindTexture(e.TEXTURE_2D,null);e.bindRenderbuffer(e.RENDERBUFFER,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setDimension=function(e,f,b){e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);var d=e.getFramebufferAttachmentParameter(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.FRAMEBUFFER_ATTACHMENT_OBJECT_NAME);e.isRenderbuffer(d)&&(e.bindRenderbuffer(e.RENDERBUFFER,
d),e.renderbufferStorage(e.RENDERBUFFER,e.DEPTH_COMPONENT16,f,b),e.bindRenderbuffer(e.RENDERBUFFER,null));d=e.getFramebufferAttachmentParameter(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0,e.FRAMEBUFFER_ATTACHMENT_OBJECT_NAME);e.isTexture(d)&&(e.bindTexture(e.TEXTURE_2D,d),e.texImage2D(e.TEXTURE_2D,0,e.RGBA,f,b,0,e.RGBA,e.UNSIGNED_BYTE,null),e.bindTexture(e.TEXTURE_2D,null));e.bindFramebuffer(e.FRAMEBUFFER,null)}})(ChemDoodle.structures.d3,ChemDoodle.math,document);
(function(f,q,n){f.Pill=function(f,e,k,b){var d=1,h=2*f;e-=h;0>e?(d=0,e+=h):e<h&&(d=e/h,e=h);h=[];let a=[];for(var g=0;g<=k;g++){var l=g*q.PI/k,v=q.sin(l);l=q.cos(l)*d;for(let d=0;d<=b;d++){var m=2*d*q.PI/b,n=q.sin(m);m=q.cos(m)*v;let u=l;n*=v;a.push(m,u,n);h.push(f*m,f*u+(g<k/2?e:0),f*n)}}f=[];b+=1;for(e=0;e<k;e++)for(d=0;d<b;d++)g=e*b+d%b,v=g+b,f.push(g,g+1,v),d<b-1&&f.push(v,g+1,v+1);this.storeData(h,a,f)};f.Pill.prototype=new f._Mesh})(ChemDoodle.structures.d3,Math);
(function(f,q,n,r,e,k,b,d,h){function a(a,b,d){let g=new n.Residue(-1);g.cp1=g.cp2=new n.Atom("",a,b,d);return g}function g(a,b){this.a1=a;this.a2=b}function l(a,b,d){this.a1=a;this.a2=b;this.vx=d}g.prototype.render=function(a,d){var g=this.a1;let h=this.a2;var l=1.001*g.distance3D(h);d=d.proteins_cylinderHelixDiameter/2;l=[d,l,d];d=k.translate(k.identity(),[g.x,g.y,g.z]);var m=[0,1,0];let v=0;g.x===h.x&&g.z===h.z?(m=[0,0,1],h.y<g.y&&(v=e.PI)):(g=[h.x-g.x,h.y-g.y,h.z-g.z],v=f.vec3AngleFrom(m,g),m=
b.cross(m,g,[]));0!==v&&k.rotate(d,v,m);k.scale(d,l);a.shader.setMatrixUniforms(a,d);a.drawArrays(a.TRIANGLE_STRIP,0,a.cylinderClosedBuffer.vertexPositionBuffer.numItems)};l.prototype.render=function(a,d){this.styles&&(d=this.styles);let g=1.001*this.a1.distance3D(this.a2);var e=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z];let f=b.cross(e,this.vx,[]),h=b.cross(f,e,[]);b.normalize(h);b.normalize(e);b.normalize(f);e=[h[0],h[1],h[2],0,e[0],e[1],e[2],0,f[0],f[1],f[2],0,this.a1.x,this.a1.y,
this.a1.z,1];k.scale(e,[d.proteins_plankSheetWidth,g,d.proteins_tubeThickness]);a.shader.setMatrixUniforms(a,e);a.drawArrays(a.TRIANGLE_STRIP,0,a.boxBuffer.vertexPositionBuffer.numItems)};r.PipePlank=function(d,f){this.tubes=[];this.helixCylinders=[];this.sheetPlanks=[];this.chainColor=d.chainColor;var h=[],k=[],m=[],v=[];if(1<d.length){var q=d[0],c=d[1];c.helix?m.push(q):c.sheet?v.push(q):k.push(q)}for(let f=1,u=d.length-1;f<=u;f++)if(q=d[f],q.helix){if(m.push(q),q.arrow){var p=b.create();c=b.create();
if(1===m.length)p=[q.guidePointsSmall[0].x,q.guidePointsSmall[0].y,q.guidePointsSmall[0].z],c=q.guidePointsSmall[q.guidePointsSmall.length-1],c=[c.x,c.y,c.z];else if(2===m.length)p=[m[0].cp1.x,m[0].cp1.y,m[0].cp1.z],c=[m[1].cp1.x,m[1].cp1.y,m[1].cp1.z];else{3===m.length&&m.unshift(d[e.max(f-3,0)]);var A=[],C=[];for(let a=1,c=m.length-1;a<c;a++){var B=[m[a].cp1.x,m[a].cp1.y,m[a].cp1.z],D=[m[a-1].cp1.x,m[a-1].cp1.y,m[a-1].cp1.z],E=[m[a+1].cp1.x,m[a+1].cp1.y,m[a+1].cp1.z];b.subtract(D,B);b.subtract(E,
B);var K=b.scale(D,b.length(E),[]);D=b.scale(E,b.length(D),[]);K=b.normalize(b.add(K,D,[]));A.push(B);C.push(K)}m=[];for(let a=0,c=A.length-1;a<c;a++){D=A[a];E=C[a];B=A[a+1];K=C[a+1];var G=b.normalize(b.cross(E,K,[])),J=b.subtract(B,D,[]);let c=b.dot(J,G);G=b.scale(G,c,[]);G=b.length(G);J=b.length(J);J=-(G*G-J*J)/(2*b.dot(b.subtract(D,B,[]),K));D=b.add(D,b.scale(E,J,[]),[]);B=b.add(B,b.scale(K,J,[]),[]);m.push([D,B])}A=m[0][0];C=m[0][1];C=b.subtract(A,C,[]);b.add(A,C,p);A=m[m.length-1][1];C=m[m.length-
1][0];C=b.subtract(A,C,[]);b.add(A,C,c)}m=new n.Atom("",p[0],p[1],p[2]);A=new n.Atom("",c[0],c[1],c[2]);this.helixCylinders.push(new g(m,A));m=[];A=b.subtract(p,c,[]);b.normalize(A);b.scale(A,.5);0<k.length&&(C=b.add(p,A,[]),B=k[k.length-1].cp1,B=b.subtract([B.x,B.y,B.z],C,[]),b.normalize(B),b.scale(B,.5),b.add(C,B),B=new n.Residue(-1),B.cp1=B.cp2=new n.Atom("",C[0],C[1],C[2]),k.push(B),B=a(p[0],p[1],p[2]),k.push(B),h.push(k));k=[];f<u&&(p=a(c[0],c[1],c[2]),k.push(p),p=d[f+1],p.sheet?(k.push(q),k.push(q),
h.push(k),k=[],v.push(q)):(b.scale(A,-1),q=b.add(c,A,[]),c=p.cp1,c=b.subtract([c.x,c.y,c.z],q,[]),b.normalize(c),b.scale(c,.5),b.add(q,c),q=a(q[0],q[1],q[2]),k.push(q)))}}else if(q.sheet){if(v.push(q),q.arrow){p=[0,0,0];A=[0,0,0];c=v.length;for(C=0;C<c;C++)K=v[C].guidePointsLarge,B=K[0],K=K[K.length-1],b.add(p,[B.x,B.y,B.z]),b.add(A,[K.x,K.y,K.z]);b.scale(p,1/c);b.scale(A,1/c);p=b.subtract(p,A);c=v[c-1].guidePointsSmall[0];this.sheetPlanks.push(new l(v[0].guidePointsSmall[0],c,p));v=[];f<u&&(d[f+
1].sheet?v.push(q):(q=a(c.x,c.y,c.z),k.push(q)))}}else k.push(q),f<u&&d[f+1].sheet&&(c=q.guidePointsSmall[0],c=a(c.x,c.y,c.z),k.push(c),h.push(k),k=[],v.push(q));1<k.length&&(2==k.length&&k.push(k[k.length-1]),h.push(k));k=[];for(let a=0,b=h.length;a<b;a++){v=h[a];q=[];for(let a=0,b=v.length-1;a<=b;a++)q.push(v[a].cp1);k.push(q)}for(let a=0,b=k.length;a<b;a++)h=new r.CatmullTube(k[a],f.proteins_tubeThickness,f.proteins_tubeResolution_3D,f.proteins_horizontalResolution),h.chainColor=d.chainColor,this.tubes.push(h)};
(r.PipePlank.prototype=new r._Mesh).render=function(a,b){a.material.setTempColors(a,b.proteins_materialAmbientColor_3D,h,b.proteins_materialSpecularColor_3D,b.proteins_materialShininess_3D);a.material.setDiffuseColor(a,b.macro_colorByChain?this.chainColor:b.proteins_tubeColor);for(let d=0,g=this.tubes.length;d<g;d++)a.shader.setMatrixUniforms(a),this.tubes[d].render(a,b);b.macro_colorByChain||a.material.setDiffuseColor(a,b.proteins_ribbonCartoonHelixSecondaryColor);a.cylinderClosedBuffer.bindBuffers(a);
for(let d=0,g=this.helixCylinders.length;d<g;d++)this.helixCylinders[d].render(a,b);b.macro_colorByChain||a.material.setDiffuseColor(a,b.proteins_ribbonCartoonSheetColor);a.boxBuffer.bindBuffers(a);for(let d=0,g=this.sheetPlanks.length;d<g;d++)this.sheetPlanks[d].render(a,b)}})(ChemDoodle.extensions,ChemDoodle.RESIDUE,ChemDoodle.structures,ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3,ChemDoodle.math);
(function(f,q){f.Quad=function(){this.storeData([-1,1,0,-1,-1,0,1,1,0,1,-1,0],[0,0,0,0,0,0,0,0,0,0,0,0])};f.Quad.prototype=new f._Mesh})(ChemDoodle.structures.d3);
(function(f,q,n,r){q.Shape=function(e,k){var b=e.length;let d=[],h=[],a=new f.Point;for(let f=0,m=b;f<m;f++){var g=f+1;f===m-1&&(g=0);let b=e[f];var l=e[g];g=n.cross([0,0,1],[l.x-b.x,l.y-b.y,0]);for(let a=0;2>a;a++)d.push(b.x,b.y,k/2),d.push(b.x,b.y,-k/2),d.push(l.x,l.y,k/2),d.push(l.x,l.y,-k/2);for(l=0;4>l;l++)h.push(g[0],g[1],g[2]);h.push(0,0,1);h.push(0,0,-1);h.push(0,0,1);h.push(0,0,-1);a.add(b)}a.x/=b;a.y/=b;h.push(0,0,1);d.push(a.x,a.y,k/2);h.push(0,0,-1);d.push(a.x,a.y,-k/2);e=[];k=8*b;for(let a=
0,d=b;a<d;a++)b=8*a,e.push(b),e.push(b+3),e.push(b+1),e.push(b),e.push(b+2),e.push(b+3),e.push(b+4),e.push(k),e.push(b+6),e.push(b+5),e.push(b+7),e.push(k+1);this.storeData(d,h,e)};q.Shape.prototype=new q._Mesh})(ChemDoodle.structures,ChemDoodle.structures.d3,ChemDoodle.lib.vec3);
(function(f,q,n,r){f.Star=function(){let e=[.8944,.4472,0,.2764,.4472,.8506,.2764,.4472,-.8506,-.7236,.4472,.5257,-.7236,.4472,-.5257,-.3416,.4472,0,-.1056,.4472,.3249,-.1056,.4472,-.3249,.2764,.4472,.2008,.2764,.4472,-.2008,-.8944,-.4472,0,-.2764,-.4472,.8506,-.2764,-.4472,-.8506,.7236,-.4472,.5257,.7236,-.4472,-.5257,.3416,-.4472,0,.1056,-.4472,.3249,.1056,-.4472,-.3249,-.2764,-.4472,.2008,-.2764,-.4472,-.2008,-.5527,.1058,0,-.1708,.1058,.5527,-.1708,.1058,-.5527,.4471,.1058,.3249,.4471,.1058,-.3249,
.5527,-.1058,0,.1708,-.1058,.5527,.1708,-.1058,-.5527,-.4471,-.1058,.3249,-.4471,-.1058,-.3249,0,1,0,0,-1,0],f=[0,9,8,2,7,9,4,5,7,3,6,5,1,8,6,0,8,23,30,6,8,3,21,6,11,26,21,13,23,26,2,9,24,30,8,9,1,23,8,13,25,23,14,24,25,4,7,22,30,9,7,0,24,9,14,27,24,12,22,27,3,5,20,30,7,5,2,22,7,12,29,22,10,20,29,1,6,21,30,5,6,4,20,5,10,28,20,11,21,28,10,19,18,12,17,19,14,15,17,13,16,15,11,18,16,31,19,17,14,17,27,2,27,22,4,22,29,10,29,19,31,18,19,12,19,29,4,29,20,3,20,28,11,28,18,31,16,18,10,18,28,3,28,21,1,21,26,
13,26,16,31,15,16,11,16,26,1,26,23,0,23,25,14,25,15,31,17,15,13,15,25,0,25,24,2,24,27,12,27,17],b=[],d=[],h=[];for(let k=0,m=f.length;k<m;k+=3){var a=3*f[k],g=3*f[k+1],l=3*f[k+2];a=[e[a],e[a+1],e[a+2]];g=[e[g],e[g+1],e[g+2]];l=[e[l],e[l+1],e[l+2]];let m=n.cross([l[0]-g[0],l[1]-g[1],l[2]-g[2]],[a[0]-g[0],a[1]-g[1],a[2]-g[2]],[]);n.normalize(m);b.push(a[0],a[1],a[2],g[0],g[1],g[2],l[0],l[1],l[2]);d.push(m[0],m[1],m[2],m[0],m[1],m[2],m[0],m[1],m[2]);h.push(k,k+1,k+2)}this.storeData(b,d,h)};f.Star.prototype=
new f._Mesh})(ChemDoodle.structures.d3,Math,ChemDoodle.lib.vec3);
(function(f,q,n,r,e){let k=1;r.devicePixelRatio&&(k=r.devicePixelRatio);f.TextImage=function(){this.ctx=n.createElement("canvas").getContext("2d");this.data=[];this.text="";this.charHeight=0};f=f.TextImage.prototype;f.init=function(b){this.textureImage=b.createTexture();b.bindTexture(b.TEXTURE_2D,this.textureImage);b.pixelStorei(b.UNPACK_FLIP_Y_WEBGL,!1);b.texParameteri(b.TEXTURE_2D,b.TEXTURE_WRAP_S,b.CLAMP_TO_EDGE);b.texParameteri(b.TEXTURE_2D,b.TEXTURE_WRAP_T,b.CLAMP_TO_EDGE);b.texParameteri(b.TEXTURE_2D,
b.TEXTURE_MIN_FILTER,b.NEAREST);b.texParameteri(b.TEXTURE_2D,b.TEXTURE_MAG_FILTER,b.NEAREST);b.bindTexture(b.TEXTURE_2D,null);this.updateFont(b,12,["Sans-serif"],!1,!1,!1)};f.charData=function(b){b=this.text.indexOf(b);return 0<=b?this.data[b]:null};f.updateFont=function(b,d,e,a,g,f){let h=this.ctx,l=this.ctx.canvas,n=[],u="";d*=k;e=q.getFontString(d,e,a,g);h.font=e;h.save();a=0;d*=1.5;for(let b=32,c=127;b<c;b++){g=String.fromCharCode(b);var w=h.measureText(g).width;n.push({text:g,width:w,height:d});
a+=2*w}g=["\u00b0","\u212b","\u00ae"];for(let b=0,c=g.length;b<c;b++){w=g[b];var r=h.measureText(w).width;n.push({text:w,width:r,height:d});a+=2*r}g=Math.ceil(Math.sqrt(a*d)/d);a=Math.ceil(a/(g-1));l.width=a;l.height=g*d;h.font=e;h.textAlign="left";h.textBaseline="middle";h.strokeStyle="#000";h.lineWidth=1.4;h.fillStyle="#fff";g=e=0;for(let b=0,c=n.length;b<c;b++){w=n[b];r=2*w.width;let c=w.height,d=w.text;g+r>a&&(e++,g=0);let l=e*c;f&&h.strokeText(d,g,l+c/2);h.fillText(d,g,l+c/2);w.x=g;w.y=l;u+=
d;g+=r}this.text=u;this.data=n;this.charHeight=d;b.bindTexture(b.TEXTURE_2D,this.textureImage);b.texImage2D(b.TEXTURE_2D,0,b.RGBA,b.RGBA,b.UNSIGNED_BYTE,l);b.bindTexture(b.TEXTURE_2D,null)};f.pushVertexData=function(b,d,e,a){let g=b.toString().split(""),f=this.getHeight(),h=this.getWidth();b=-this.textWidth(b)/2/k;let m=-this.charHeight/2/k;for(let l=0,v=g.length;l<v;l++){var n=this.charData(g[l]);let v=n.width,u=n.x/h,c=u+1.8*n.width/h,p=n.y/f;n=p+n.height/f;let r=b+1.8*v/k,w=this.charHeight/2/k;
a.position.push(d[0],d[1],d[2],d[0],d[1],d[2],d[0],d[1],d[2],d[0],d[1],d[2],d[0],d[1],d[2],d[0],d[1],d[2]);a.texCoord.push(u,p,c,n,c,p,u,p,u,n,c,n);a.translation.push(b,w,e,r,m,e,r,w,e,b,w,e,b,m,e,r,m,e);b=r+(v-1.8*v)/k}};f.getCanvas=function(){return this.ctx.canvas};f.getHeight=function(){return this.getCanvas().height};f.getWidth=function(){return this.getCanvas().width};f.textWidth=function(b){return this.ctx.measureText(b).width};f.test=function(){n.body.appendChild(this.getCanvas())};f.useTexture=
function(b){b.bindTexture(b.TEXTURE_2D,this.textureImage)}})(ChemDoodle.structures.d3,ChemDoodle.extensions,document,window);
(function(f,q,n){f.TextMesh=function(){};f=f.TextMesh.prototype;f.init=function(f){this.vertexPositionBuffer=f.createBuffer();this.vertexTexCoordBuffer=f.createBuffer();this.vertexTranslationBuffer=f.createBuffer()};f.setVertexData=function(f,e,k,b){f.bindBuffer(f.ARRAY_BUFFER,e);f.bufferData(f.ARRAY_BUFFER,new Float32Array(k),f.STATIC_DRAW);e.itemSize=b;e.numItems=k.length/b};f.storeData=function(f,e,k,b){this.setVertexData(f,this.vertexPositionBuffer,e,3);this.setVertexData(f,this.vertexTexCoordBuffer,
k,2);this.setVertexData(f,this.vertexTranslationBuffer,b,3)};f.bindBuffers=function(f){f.bindBuffer(f.ARRAY_BUFFER,this.vertexPositionBuffer);f.vertexAttribPointer(f.shader.vertexPositionAttribute,this.vertexPositionBuffer.itemSize,f.FLOAT,!1,0,0);f.bindBuffer(f.ARRAY_BUFFER,this.vertexTexCoordBuffer);f.vertexAttribPointer(f.shader.vertexTexCoordAttribute,this.vertexTexCoordBuffer.itemSize,f.FLOAT,!1,0,0);f.bindBuffer(f.ARRAY_BUFFER,this.vertexTranslationBuffer);f.vertexAttribPointer(f.shader.vertexNormalAttribute,
this.vertexTranslationBuffer.itemSize,f.FLOAT,!1,0,0)};f.render=function(f){let e=this.vertexPositionBuffer.numItems;e&&(this.bindBuffers(f),f.drawArrays(f.TRIANGLES,0,e))}})(ChemDoodle.structures.d3,Math);
(function(f,q,n,r,e,k,b){n.Torsion=function(b,e,a,g){this.a1=b;this.a2=e;this.a3=a;this.a4=g};f=n.Torsion.prototype=new n._Measurement;f.calculateData=function(d){let e=[],a=[],g=[];var f=this.a2.distance3D(this.a1),v=this.a2.distance3D(this.a3);this.distUse=r.min(f,v)/2;v=[this.a2.x-this.a1.x,this.a2.y-this.a1.y,this.a2.z-this.a1.z];f=[this.a3.x-this.a2.x,this.a3.y-this.a2.y,this.a3.z-this.a2.z];var m=[this.a4.x-this.a3.x,this.a4.y-this.a3.y,this.a4.z-this.a3.z],n=k.cross(v,f,[]);m=k.cross(f,m,[]);
k.scale(v,k.length(f));this.torsion=r.atan2(k.dot(v,m),k.dot(n,m));n=k.normalize(k.cross(n,f,[]));v=k.normalize(k.cross(f,n,[]));this.pos=k.add([this.a2.x,this.a2.y,this.a2.z],k.scale(k.normalize(f,[]),this.distUse));m=[];let u=d.measurement_angleBands_3D;var w=b;for(d=0;d<=u;++d){var q=this.torsion*d/u;w=k.scale(n,r.cos(q),[]);q=k.scale(v,r.sin(q),[]);w=k.scale(k.normalize(k.add(w,q,[])),this.distUse);0==d&&(m=w);e.push(this.pos[0]+w[0],this.pos[1]+w[1],this.pos[2]+w[2]);a.push(0,0,0);d<u&&g.push(d,
d+1)}this.vecText=k.normalize(k.add(m,w,[]));f=k.normalize(f,[]);k.scale(f,.0625);m=this.torsion-2*r.asin(.125)*this.torsion/r.abs(this.torsion);n=k.scale(n,r.cos(m),[]);v=k.scale(v,r.sin(m),[]);w=k.scale(k.normalize(k.add(n,v,[])),this.distUse);e.push(this.pos[0]+f[0]+w[0],this.pos[1]+f[1]+w[1],this.pos[2]+f[2]+w[2]);a.push(0,0,0);e.push(this.pos[0]-f[0]+w[0],this.pos[1]-f[1]+w[1],this.pos[2]-f[2]+w[2]);a.push(0,0,0);g.push(--d,d+1,d,d+2);this.storeData(e,a,g)};f.getText=function(b){k.add(this.pos,
k.scale(this.vecText,this.distUse+.3,[]));return{pos:this.pos,value:[q.angleBounds(this.torsion,!0,!0).toFixed(2)," \u00b0"].join("")}}})(ChemDoodle.ELEMENT,ChemDoodle.math,ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3);
(function(f,q,n,r,e,k,b,d,h){let a=function(a,b){a.bindBuffer(a.ARRAY_BUFFER,b.vertexPositionBuffer);a.vertexAttribPointer(a.shader.vertexPositionAttribute,b.vertexPositionBuffer.itemSize,a.FLOAT,!1,0,0);a.bindBuffer(a.ARRAY_BUFFER,b.vertexNormalBuffer);a.vertexAttribPointer(a.shader.vertexNormalAttribute,b.vertexNormalBuffer.itemSize,a.FLOAT,!1,0,0);a.bindBuffer(a.ELEMENT_ARRAY_BUFFER,b.vertexIndexBuffer)},g=function(a,b,d){let g=e.sqrt(b[1]*b[1]+b[2]*b[2]),f=[1,0,0,0,0,b[2]/g,-b[1]/g,0,0,b[1]/g,
b[2]/g,0,0,0,0,1],h=[1,0,0,0,0,b[2]/g,b[1]/g,0,0,-b[1]/g,b[2]/g,0,0,0,0,1],l=[g,0,-b[0],0,0,1,0,0,b[0],0,g,0,0,0,0,1];b=[g,0,b[0],0,0,1,0,0,-b[0],0,g,0,0,0,0,1];d=[e.cos(d),-e.sin(d),0,0,e.sin(d),e.cos(d),0,0,0,0,1,0,0,0,0,1];let m=k.multiply(f,k.multiply(l,k.multiply(d,k.multiply(b,h,[]))));this.rotate=function(){return k.multiplyVec3(m,a)}};r.Tube=function(h,v,m){var l=h[0].lineSegments[0].length;this.partitions=[];this.ends=[];this.ends.push(h[0].lineSegments[0][0]);this.ends.push(h[h.length-1].lineSegments[0][0]);
var u=[1,0,0];for(let a=0,d=h.length;a<d;a++){if(!w||65E3<w.positionData.length){0<this.partitions.length&&a--;var w={count:0,positionData:[],normalData:[],indexData:[]};this.partitions.push(w)}var r=h[a];w.count++;var y=Infinity,c=new n.Atom("",h[a].cp1.x,h[a].cp1.y,h[a].cp1.z);for(let d=0;d<l;d++){let f=r.lineSegments[0][d];var p=d===l-1?a===h.length-1?r.lineSegments[0][d-1]:h[a+1].lineSegments[0][0]:r.lineSegments[0][d+1];p=[p.x-f.x,p.y-f.y,p.z-f.z];b.normalize(p);a===h.length-1&&d===l-1&&b.scale(p,
-1);var A=b.cross(p,u,[]);b.normalize(A);b.scale(A,v/2);p=new g(A,p,2*Math.PI/m);for(let a=0,b=m;a<b;a++)A=p.rotate(),a===e.floor(m/4)&&(u=[A[0],A[1],A[2]]),w.normalData.push(A[0],A[1],A[2]),w.positionData.push(f.x+A[0],f.y+A[1],f.z+A[2]);c&&(p=f.distance3D(c),p<y&&(y=p,h[a].pPoint=f))}}for(let a=0,b=this.partitions.length;a<b;a++){w=this.partitions[a];for(let a=0,b=w.count-1;a<b;a++){u=a*l*m;for(let a=0,b=l;a<b;a++)for(r=u+a*m,y=0;y<m;y++)c=r+y,w.indexData.push(c),w.indexData.push(c+m),w.indexData.push(c+
m+1),w.indexData.push(c),w.indexData.push(c+m+1),w.indexData.push(c+1)}}this.storeData(this.partitions[0].positionData,this.partitions[0].normalData,this.partitions[0].indexData);m=[new n.Point(2,0)];for(l=0;60>l;l++)w=l/60*e.PI,m.push(new n.Point(2*e.cos(w),-2*e.sin(w)));m.push(new n.Point(-2,0),new n.Point(-2,4),new n.Point(2,4));let C=new n.d3.Shape(m,1);this.render=function(c,g){this.bindBuffers(c);c.material.setDiffuseColor(c,g.macro_colorByChain?this.chainColor:g.nucleics_tubeColor);c.drawElements(c.TRIANGLES,
this.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0);if(this.partitions)for(let b=1,d=this.partitions.length;b<d;b++){var l=this.partitions[b];a(c,l);c.drawElements(c.TRIANGLES,l.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0)}c.sphereBuffer.bindBuffers(c);for(l=0;2>l;l++){var m=this.ends[l];m=k.translate(k.identity(),[m.x,m.y,m.z]);var p=v/2;k.scale(m,[p,p,p]);c.shader.setMatrixUniforms(c,m);c.drawElements(c.TRIANGLES,c.sphereBuffer.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0)}c.cylinderBuffer.bindBuffers(c);
for(let a=0,d=h.length-1;a<d;a++){m=h[a];l=m.pPoint;m=new n.Atom("",m.cp2.x,m.cp2.y,m.cp2.z);p=1.001*l.distance3D(m);p=[v/4,p,v/4];var u=k.translate(k.identity(),[l.x,l.y,l.z]),w=[0,1,0],r=0,x=[m.x-l.x,m.y-l.y,m.z-l.z];l.x===m.x&&l.z===m.z?(m=[0,0,1],l.y<l.y&&(r=e.PI)):(r=f.vec3AngleFrom(w,x),m=b.cross(w,x,[]));0!==r&&k.rotate(u,r,m);k.scale(u,p);c.shader.setMatrixUniforms(c,u);c.drawArrays(c.TRIANGLE_STRIP,0,c.cylinderBuffer.vertexPositionBuffer.numItems)}C.bindBuffers(c);"none"!==g.nucleics_residueColor||
g.macro_colorByChain||c.material.setDiffuseColor(c,g.nucleics_baseColor);for(let a=0,n=h.length-1;a<n;a++)if(l=h[a],u=l.cp2,m=k.translate(k.identity(),[u.x,u.y,u.z]),w=[0,1,0],r=0,x=l.cp3){p=[x.x-u.x,x.y-u.y,x.z-u.z];u.x===x.x&&u.z===x.z?(w=[0,0,1],u.y<u.y&&(r=e.PI)):(r=f.vec3AngleFrom(w,p),w=b.cross(w,p,[]));0!==r&&k.rotate(m,r,w);u=[1,0,0];r=k.rotate(k.identity([]),r,w);k.multiplyVec3(r,u);r=l.cp4;w=l.cp5;if(r.y!==w.y||r.z!==w.z)r=[w.x-r.x,w.y-r.y,w.z-r.z],w=f.vec3AngleFrom(u,r),0>b.dot(p,b.cross(u,
r))&&(w*=-1),k.rotateY(m,w);g.macro_colorByChain||("shapely"===g.nucleics_residueColor?q[l.name]?c.material.setDiffuseColor(c,q[l.name].shapelyColor):c.material.setDiffuseColor(c,q["*"].shapelyColor):"rainbow"===g.nucleics_residueColor&&c.material.setDiffuseColor(c,d.rainbowAt(a,n,g.macro_rainbowColors)));c.shader.setMatrixUniforms(c,m);c.drawElements(c.TRIANGLES,C.vertexIndexBuffer.numItems,c.UNSIGNED_SHORT,0)}}};r.Tube.prototype=new r._Mesh;r.CatmullTube=function(a,d,f,h){var k=[];a.push(a[a.length-
1]);for(let b=0,d=a.length-2;b<=d;b++){var l=a[0==b?0:b-1],m=a[b+0],v=a[b+1],c=a[b==d?b+1:b+2],p=[];for(let a=0;a<h;a++){var r=a/h;b==d&&(r=a/(h-1));r=new n.Atom("C",.5*(2*m.x+(v.x-l.x)*r+(2*l.x-5*m.x+4*v.x-c.x)*r*r+(3*m.x-l.x-3*v.x+c.x)*r*r*r),.5*(2*m.y+(v.y-l.y)*r+(2*l.y-5*m.y+4*v.y-c.y)*r*r+(3*m.y-l.y-3*v.y+c.y)*r*r*r),.5*(2*m.z+(v.z-l.z)*r+(2*l.z-5*m.z+4*v.z-c.z)*r*r+(3*m.z-l.z-3*v.z+c.z)*r*r*r));p.push(r)}k.push(p)}a=k[0].length;this.partitions=[];this.ends=[];this.ends.push(k[0][0]);this.ends.push(k[k.length-
1][0]);h=[1,0,0];for(let n=0,u=k.length;n<u;n++){if(!q||65E3<q.positionData.length){0<this.partitions.length&&n--;var q={count:0,positionData:[],normalData:[],indexData:[]};this.partitions.push(q)}l=k[n];q.count++;for(m=0;m<a;m++){v=l[m];c=m===a-1?n===k.length-1?l[m-1]:k[n+1][0]:l[m+1];c=[c.x-v.x,c.y-v.y,c.z-v.z];b.normalize(c);n===k.length-1&&m===a-1&&b.scale(c,-1);p=b.cross(c,h,[]);b.normalize(p);b.scale(p,d/2);c=new g(p,c,2*Math.PI/f);for(let a=0,b=f;a<b;a++)p=c.rotate(),a===e.floor(f/4)&&(h=[p[0],
p[1],p[2]]),q.normalData.push(p[0],p[1],p[2]),q.positionData.push(v.x+p[0],v.y+p[1],v.z+p[2])}}for(let b=0,c=this.partitions.length;b<c;b++){d=this.partitions[b];for(let b=0,c=d.count-1;b<c;b++){k=b*a*f;for(let b=0,c=a;b<c;b++)for(q=k+b*f,h=0;h<=f;h++)l=q+h%f,d.indexData.push(l,l+f)}}this.storeData(this.partitions[0].positionData,this.partitions[0].normalData,this.partitions[0].indexData)};(r.CatmullTube.prototype=new r._Mesh).render=function(b,d){this.bindBuffers(b);for(let d=0,e=this.partitions.length;d<
e;d++){var g=this.partitions[d];a(b,g);b.drawElements(b.TRIANGLE_STRIP,g.vertexIndexBuffer.numItems,b.UNSIGNED_SHORT,0)}b.sphereBuffer.bindBuffers(b);for(g=0;2>g;g++){var e=this.ends[g];e=k.translate(k.identity(),[e.x,e.y,e.z]);let a=d.proteins_tubeThickness/2;k.scale(e,[a,a,a]);b.shader.setMatrixUniforms(b,e);b.drawElements(b.TRIANGLES,b.sphereBuffer.vertexIndexBuffer.numItems,b.UNSIGNED_SHORT,0)}}})(ChemDoodle.extensions,ChemDoodle.RESIDUE,ChemDoodle.structures,ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4,
ChemDoodle.lib.vec3,ChemDoodle.math);
(function(f,q,n){f.UnitCell=function(f){this.unitCell=f;let e=[],k=[];var b=function(b,f,a,g){e.push(b[0],b[1],b[2]);e.push(f[0],f[1],f[2]);e.push(a[0],a[1],a[2]);e.push(g[0],g[1],g[2]);for(b=0;4>b;b++)k.push(0,0,0)};b(f.o,f.x,f.xy,f.y);b(f.o,f.y,f.yz,f.z);b(f.o,f.z,f.xz,f.x);b(f.yz,f.y,f.xy,f.xyz);b(f.xyz,f.xz,f.z,f.yz);b(f.xy,f.x,f.xz,f.xyz);f=[];for(b=0;6>b;b++){let d=4*b;f.push(d,d+1,d+1,d+2,d+2,d+3,d+3,d)}this.storeData(e,k,f)};(f.UnitCell.prototype=new f._Mesh).render=function(f,e){f.shader.setMatrixUniforms(f);
this.bindBuffers(f);f.material.setDiffuseColor(f,e.shapes_color);f.lineWidth(e.shapes_lineWidth);f.drawElements(f.LINES,this.vertexIndexBuffer.numItems,f.UNSIGNED_SHORT,0)}})(ChemDoodle.structures.d3,ChemDoodle.lib.vec3);
(function(f,q,n,r){f.Framebuffer=function(){};f=f.Framebuffer.prototype;f.init=function(e){this.framebuffer=e.createFramebuffer()};f.setColorTexture=function(e,f,b){b=b===r?0:b;e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.bindTexture(e.TEXTURE_2D,f);e.framebufferTexture2D(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0+b,e.TEXTURE_2D,f,0);e.bindTexture(e.TEXTURE_2D,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setColorRenderbuffer=function(e,f,b){b=b===r?0:b;e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);
e.bindRenderbuffer(e.RENDERBUFFER,f);e.framebufferRenderbuffer(e.FRAMEBUFFER,e.COLOR_ATTACHMENT0+b,e.RENDERBUFFER,f);e.bindRenderbuffer(e.RENDERBUFFER,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setDepthTexture=function(e,f){e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.bindTexture(e.TEXTURE_2D,f);e.framebufferTexture2D(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.TEXTURE_2D,f,0);e.bindTexture(e.TEXTURE_2D,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.setDepthRenderbuffer=function(e,f){e.bindFramebuffer(e.FRAMEBUFFER,
this.framebuffer);e.bindRenderbuffer(e.RENDERBUFFER,f);e.framebufferRenderbuffer(e.FRAMEBUFFER,e.DEPTH_ATTACHMENT,e.RENDERBUFFER,f);e.bindRenderbuffer(e.RENDERBUFFER,null);e.bindFramebuffer(e.FRAMEBUFFER,null)};f.bind=function(e,f,b){e.bindFramebuffer(e.FRAMEBUFFER,this.framebuffer);e.viewport(0,0,f,b)}})(ChemDoodle.structures.d3,ChemDoodle.math,document);
(function(f,q,n,r){f.Renderbuffer=function(){};f=f.Renderbuffer.prototype;f.init=function(e,f){this.renderbuffer=e.createRenderbuffer();this.format=f};f.setParameter=function(e,f,b){this.width=f;this.height=b;e.bindRenderbuffer(e.RENDERBUFFER,this.renderbuffer);e.renderbufferStorage(e.RENDERBUFFER,this.format,this.width,this.height);e.bindRenderbuffer(e.RENDERBUFFER,null)}})(ChemDoodle.structures.d3,ChemDoodle.math,document);
(function(f,q,n,r){q.SSAO=function(){};f=q.SSAO.prototype;f.initSampleKernel=function(e){let f=[];for(let d=0;d<e;d++){let h=2*n.random()-1,a=2*n.random()-1,g=2*n.random()-1;var b=d/e;b=.1+b*b*.9;h*=b;a*=b;g*=b;f.push(h,a,g)}this.sampleKernel=new Float32Array(f)};f.initNoiseTexture=function(e){let f=[];for(let b=0;16>b;b++)f.push(2*n.random()-1),f.push(2*n.random()-1),f.push(0);this.noiseTexture=e.createTexture();e.bindTexture(e.TEXTURE_2D,this.noiseTexture);e.texImage2D(e.TEXTURE_2D,0,e.RGB,4,4,
0,e.RGB,e.FLOAT,new Float32Array(f));e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MIN_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MAG_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_S,e.REPEAT);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_T,e.REPEAT);e.bindTexture(e.TEXTURE_2D,null)}})(ChemDoodle.math,ChemDoodle.structures.d3,Math);
(function(f,q,n,r){f.Texture=function(){};f=f.Texture.prototype;f.init=function(e,f,b,d){this.texture=e.createTexture();this.type=f;this.internalFormat=b;this.format=d!==r?d:b;e.bindTexture(e.TEXTURE_2D,this.texture);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MAG_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_MIN_FILTER,e.NEAREST);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_S,e.CLAMP_TO_EDGE);e.texParameteri(e.TEXTURE_2D,e.TEXTURE_WRAP_T,e.CLAMP_TO_EDGE);e.bindTexture(e.TEXTURE_2D,null)};f.setParameter=
function(e,f,b){this.width=f;this.height=b;e.bindTexture(e.TEXTURE_2D,this.texture);e.texImage2D(e.TEXTURE_2D,0,this.internalFormat,this.width,this.height,0,this.format,this.type,null);e.bindTexture(e.TEXTURE_2D,null)}})(ChemDoodle.structures.d3,ChemDoodle.math,document);
(function(f,q,n,r,e){f._Shader=function(){};f=f._Shader.prototype;f.useShaderProgram=function(e){e.useProgram(this.gProgram);e.shader=this};f.init=function(e){let b=this.getShader(e,"vertex-shader");b||(b=this.loadDefaultVertexShader(e));let d=this.getShader(e,"fragment-shader");d||(d=this.loadDefaultFragmentShader(e));this.gProgram=e.createProgram();e.attachShader(this.gProgram,b);e.attachShader(this.gProgram,d);this.onShaderAttached(e);e.linkProgram(this.gProgram);e.getProgramParameter(this.gProgram,
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(function(f,q,n,r,e){f.FXAAShader=function(){};let k=f._Shader.prototype;f=f.FXAAShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.buffersizeUniform=b.getUniformLocation(this.gProgram,"u_buffersize");this.antialiasUniform=b.getUniformLocation(this.gProgram,"u_antialias");this.edgeThresholdUniform=b.getUniformLocation(this.gProgram,"u_edge_threshold");this.edgeThresholdMinUniform=b.getUniformLocation(this.gProgram,"u_edge_threshold_min");this.searchStepsUniform=
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f.setEdgeThresholdMin=function(b,d){b.uniform1f(this.edgeThresholdMinUniform,d)};f.setSearchSteps=function(b,d){b.uniform1i(this.searchStepsUniform,d)};f.setSearchThreshold=function(b,d){b.uniform1f(this.searchThresholdUniform,d)};f.setSubpixCap=function(b,d){b.uniform1f(this.subpixCapUniform,d)};f.setSubpixTrim=function(b,d){b.uniform1f(this.subpixTrimUniform,d)};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};
f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b,b.FRAGMENT_SHADER,"precision mediump float;\nconst int fxaaMaxSearchSteps \x3d 128;\nuniform float u_edge_threshold;\nuniform float u_edge_threshold_min;\nuniform int u_search_steps;\nuniform float u_search_threshold;\nuniform float u_subpix_cap;\nuniform float u_subpix_trim;\nuniform sampler2D u_sampler0;\nuniform vec2 u_buffersize;\nuniform bool u_antialias;\nvarying vec2 v_texcoord;\nfloat FxaaLuma(vec3 rgb) {\nreturn rgb.y * (0.587/0.299) + rgb.x;\n}\nvec3 FxaaLerp3(vec3 a, vec3 b, float amountOfA) {\nreturn (vec3(-amountOfA) * b) + ((a * vec3(amountOfA)) + b);\n}\nvec4 FxaaTexOff(sampler2D tex, vec2 pos, vec2 off, vec2 rcpFrame) {\nreturn texture2D(tex, pos + off * rcpFrame);\n}\nvec3 FxaaPixelShader(vec2 pos, sampler2D tex, vec2 rcpFrame) {\nfloat subpix_trim_scale \x3d (1.0/(1.0 - u_subpix_trim));\nvec3 rgbN \x3d FxaaTexOff(tex, pos.xy, vec2( 0.,-1.), rcpFrame).xyz;\nvec3 rgbW \x3d FxaaTexOff(tex, pos.xy, vec2(-1., 0.), rcpFrame).xyz;\nvec3 rgbM \x3d FxaaTexOff(tex, pos.xy, vec2( 0., 0.), rcpFrame).xyz;\nvec3 rgbE \x3d FxaaTexOff(tex, pos.xy, vec2( 1., 0.), rcpFrame).xyz;\nvec3 rgbS \x3d FxaaTexOff(tex, pos.xy, vec2( 0., 1.), rcpFrame).xyz;\nfloat lumaN \x3d FxaaLuma(rgbN);\nfloat lumaW \x3d FxaaLuma(rgbW);\nfloat lumaM \x3d FxaaLuma(rgbM);\nfloat lumaE \x3d FxaaLuma(rgbE);\nfloat lumaS \x3d FxaaLuma(rgbS);\nfloat rangeMin \x3d min(lumaM, min(min(lumaN, lumaW), min(lumaS, lumaE)));\nfloat rangeMax \x3d max(lumaM, max(max(lumaN, lumaW), max(lumaS, lumaE)));\nfloat range \x3d rangeMax - rangeMin;\nif(range \x3c max(u_edge_threshold_min, rangeMax * u_edge_threshold)) {\nreturn rgbM;\n}\nvec3 rgbL \x3d rgbN + rgbW + rgbM + rgbE + rgbS;\nfloat lumaL \x3d (lumaN + lumaW + lumaE + lumaS) * 0.25;\nfloat rangeL \x3d abs(lumaL - lumaM);\nfloat blendL \x3d max(0.0, (rangeL / range) - u_subpix_trim) * subpix_trim_scale;\nblendL \x3d min(u_subpix_cap, blendL);\nvec3 rgbNW \x3d FxaaTexOff(tex, pos.xy, vec2(-1.,-1.), rcpFrame).xyz;\nvec3 rgbNE \x3d FxaaTexOff(tex, pos.xy, vec2( 1.,-1.), rcpFrame).xyz;\nvec3 rgbSW \x3d FxaaTexOff(tex, pos.xy, vec2(-1., 1.), rcpFrame).xyz;\nvec3 rgbSE \x3d FxaaTexOff(tex, pos.xy, vec2( 1., 1.), rcpFrame).xyz;\nrgbL +\x3d (rgbNW + rgbNE + rgbSW + rgbSE);\nrgbL *\x3d vec3(1.0/9.0);\nfloat lumaNW \x3d FxaaLuma(rgbNW);\nfloat lumaNE \x3d FxaaLuma(rgbNE);\nfloat lumaSW \x3d FxaaLuma(rgbSW);\nfloat lumaSE \x3d FxaaLuma(rgbSE);\nfloat edgeVert \x3d\nabs((0.25 * lumaNW) + (-0.5 * lumaN) + (0.25 * lumaNE)) +\nabs((0.50 * lumaW ) + (-1.0 * lumaM) + (0.50 * lumaE )) +\nabs((0.25 * lumaSW) + (-0.5 * lumaS) + (0.25 * lumaSE));\nfloat edgeHorz \x3d\nabs((0.25 * lumaNW) + (-0.5 * lumaW) + (0.25 * lumaSW)) +\nabs((0.50 * lumaN ) + (-1.0 * lumaM) + (0.50 * lumaS )) +\nabs((0.25 * lumaNE) + (-0.5 * lumaE) + (0.25 * lumaSE));\nbool horzSpan \x3d edgeHorz \x3e\x3d edgeVert;\nfloat lengthSign \x3d horzSpan ? -rcpFrame.y : -rcpFrame.x;\nif(!horzSpan) {\nlumaN \x3d lumaW;\nlumaS \x3d lumaE;\n}\nfloat gradientN \x3d abs(lumaN - lumaM);\nfloat gradientS \x3d abs(lumaS - lumaM);\nlumaN \x3d (lumaN + lumaM) * 0.5;\nlumaS \x3d (lumaS + lumaM) * 0.5;\nif (gradientN \x3c gradientS) {\nlumaN \x3d lumaS;\nlumaN \x3d lumaS;\ngradientN \x3d gradientS;\nlengthSign *\x3d -1.0;\n}\nvec2 posN;\nposN.x \x3d pos.x + (horzSpan ? 0.0 : lengthSign * 0.5);\nposN.y \x3d pos.y + (horzSpan ? lengthSign * 0.5 : 0.0);\ngradientN *\x3d u_search_threshold;\nvec2 posP \x3d posN;\nvec2 offNP \x3d horzSpan ? vec2(rcpFrame.x, 0.0) : vec2(0.0, rcpFrame.y);\nfloat lumaEndN \x3d lumaN;\nfloat lumaEndP \x3d lumaN;\nbool doneN \x3d false;\nbool doneP \x3d false;\nposN +\x3d offNP * vec2(-1.0, -1.0);\nposP +\x3d offNP * vec2( 1.0,  1.0);\nfor(int i \x3d 0; i \x3c fxaaMaxSearchSteps; i++) {\nif(i \x3e\x3d u_search_steps) break;\nif(!doneN) {\nlumaEndN \x3d FxaaLuma(texture2D(tex, posN.xy).xyz);\n}\nif(!doneP) {\nlumaEndP \x3d FxaaLuma(texture2D(tex, posP.xy).xyz);\n}\ndoneN \x3d doneN || (abs(lumaEndN - lumaN) \x3e\x3d gradientN);\ndoneP \x3d doneP || (abs(lumaEndP - lumaN) \x3e\x3d grad
ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
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f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform sampler2D u_image;varying vec2 v_texcoord;void main(void) {gl_FragColor \x3d texture2D(u_image, v_texcoord);}"].join("");return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.enableAttribsArray=function(b){k.enableAttribsArray.call(this,b);b.enableVertexAttribArray(this.vertexNormalAttribute);b.enableVertexAttribArray(this.vertexTexCoordAttribute)};f.disableAttribsArray=
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(function(f,q,n,r,e){f.LightingShader=function(){};let k=f._Shader.prototype;f=f.LightingShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.positionSampleUniform=b.getUniformLocation(this.gProgram,"u_position_sample");this.colorSampleUniform=b.getUniformLocation(this.gProgram,"u_color_sample");this.ssaoSampleUniform=b.getUniformLocation(this.gProgram,"u_ssao_sample");this.outlineSampleUniform=b.getUniformLocation(this.gProgram,"u_outline_sample")};
f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b,b.FRAGMENT_SHADER,"precision mediump float;uniform sampler2D u_position_sample;uniform sampler2D u_color_sample;uniform sampler2D u_ssao_sample;uniform sampler2D u_outline_sample;varying vec2 v_texcoord;void main() {vec4 position \x3d texture2D(u_position_sample, v_texcoord);vec4 color \x3d texture2D(u_color_sample, v_texcoord);vec4 ao \x3d texture2D(u_ssao_sample, v_texcoord);float outline \x3d texture2D(u_outline_sample, v_texcoord).r;if(position.w \x3d\x3d 0. \x26\x26 outline \x3d\x3d 1.) {return;}gl_FragColor \x3d vec4(color.rgb * ao.r * outline, 1.);}")}})(ChemDoodle.structures.d3,
ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.NormalShader=function(){};let k=f._Shader.prototype;f=f.NormalShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.normalMatrixUniform=b.getUniformLocation(this.gProgram,"u_normal_matrix")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;attribute vec3 a_vertex_normal;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;uniform mat3 u_normal_matrix;varying vec3 v_normal;void main() {v_normal \x3d length(a_vertex_normal)\x3d\x3d0. ? a_vertex_normal : u_normal_matrix * a_vertex_normal;gl_Position \x3d u_projection_matrix * u_model_view_matrix * vec4(a_vertex_position, 1.);}")};f.loadDefaultFragmentShader=
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function(b,d){k.setModelViewMatrix.call(this,b,d);d=q.transpose(n.toInverseMat3(d,[]));b.uniformMatrix3fv(this.normalMatrixUniform,!1,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.OutlineShader=function(){};let k=f._Shader.prototype;f=f.OutlineShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.normalSampleUniform=b.getUniformLocation(this.gProgram,"u_normal_sample");this.depthSampleUniform=b.getUniformLocation(this.gProgram,"u_depth_sample");this.gbufferTextureSizeUniform=b.getUniformLocation(this.gProgram,"u_gbuffer_texture_size");this.normalThresholdUniform=b.getUniformLocation(this.gProgram,"u_normal_threshold");
this.depthThresholdUniform=b.getUniformLocation(this.gProgram,"u_depth_threshold");this.thicknessUniform=b.getUniformLocation(this.gProgram,"u_thickness")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};f.loadDefaultFragmentShader=function(b){return this.getShaderFromStr(b,
b.FRAGMENT_SHADER,"precision mediump float;uniform sampler2D u_normal_sample;uniform sampler2D u_depth_sample;uniform float u_normal_threshold;uniform float u_depth_threshold;uniform float u_thickness;uniform vec2 u_gbuffer_texture_size;varying vec2 v_texcoord;void main() {vec3 normal \x3d texture2D(u_normal_sample, v_texcoord).xyz;float depth \x3d texture2D(u_depth_sample, v_texcoord).r;vec2 texelSize \x3d u_thickness/u_gbuffer_texture_size * .5;vec2 offsets[8];offsets[0] \x3d vec2(-texelSize.x, -texelSize.y);offsets[1] \x3d vec2(-texelSize.x, 0);offsets[2] \x3d vec2(-texelSize.x, texelSize.y);offsets[3] \x3d vec2(0, -texelSize.y);offsets[4] \x3d vec2(0,  texelSize.y);offsets[5] \x3d vec2(texelSize.x, -texelSize.y);offsets[6] \x3d vec2(texelSize.x, 0);offsets[7] \x3d vec2(texelSize.x, texelSize.y);float edge \x3d 0.;for (int i \x3d 0; i \x3c 8; i++) {vec3 sampleNorm \x3d texture2D(u_normal_sample, v_texcoord + offsets[i]).xyz;if(normal \x3d\x3d vec3(.0, .0, .0)) {if(sampleNorm !\x3d vec3(.0, .0, .0)) {edge \x3d 1.0;break;}continue;}if (dot(sampleNorm, normal) \x3c u_normal_threshold) {edge \x3d 1.0;break;}float sampleDepth \x3d texture2D(u_depth_sample, v_texcoord + offsets[i]).r;if (abs(sampleDepth - depth) \x3e u_depth_threshold) {edge \x3d 1.0;break;}}edge \x3d 1. - edge;gl_FragColor \x3d vec4(edge, edge, edge, 1.);}")};
f.setGbufferTextureSize=function(b,d,e){b.uniform2f(this.gbufferTextureSizeUniform,d,e)};f.setNormalThreshold=function(b,d){b.uniform1f(this.normalThresholdUniform,d)};f.setDepthThreshold=function(b,d){b.uniform1f(this.depthThresholdUniform,d)};f.setThickness=function(b,d){b.uniform1f(this.thicknessUniform,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.PhongShader=function(){};let k=f._Shader.prototype;f=f.PhongShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.shadowUniform=b.getUniformLocation(this.gProgram,"u_shadow");this.flatColorUniform=b.getUniformLocation(this.gProgram,"u_flat_color");this.normalMatrixUniform=b.getUniformLocation(this.gProgram,"u_normal_matrix");this.lightModelViewMatrixUniform=b.getUniformLocation(this.gProgram,"u_light_model_view_matrix");this.lightProjectionMatrixUniform=
b.getUniformLocation(this.gProgram,"u_light_projection_matrix");this.lightDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_light_diffuse_color");this.lightSpecularColorUniform=b.getUniformLocation(this.gProgram,"u_light_specular_color");this.lightDirectionUniform=b.getUniformLocation(this.gProgram,"u_light_direction");this.materialAmbientColorUniform=b.getUniformLocation(this.gProgram,"u_material_ambient_color");this.materialDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_material_diffuse_color");
this.materialSpecularColorUniform=b.getUniformLocation(this.gProgram,"u_material_specular_color");this.materialShininessUniform=b.getUniformLocation(this.gProgram,"u_material_shininess");this.materialAlphaUniform=b.getUniformLocation(this.gProgram,"u_material_alpha");this.fogModeUniform=b.getUniformLocation(this.gProgram,"u_fog_mode");this.fogColorUniform=b.getUniformLocation(this.gProgram,"u_fog_color");this.fogStartUniform=b.getUniformLocation(this.gProgram,"u_fog_start");this.fogEndUniform=b.getUniformLocation(this.gProgram,
"u_fog_end");this.fogDensityUniform=b.getUniformLocation(this.gProgram,"u_fog_density");this.shadowDepthSampleUniform=b.getUniformLocation(this.gProgram,"u_shadow_depth_sample");this.shadowTextureSizeUniform=b.getUniformLocation(this.gProgram,"u_shadow_texture_size");this.shadowIntensityUniform=b.getUniformLocation(this.gProgram,"u_shadow_intensity");this.gammaCorrectionUniform=b.getUniformLocation(this.gProgram,"u_gamma_inverted");this.pointSizeUniform=b.getUniformLocation(this.gProgram,"u_point_size")};
f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;attribute vec3 a_vertex_normal;uniform vec3 u_light_diffuse_color;uniform vec3 u_material_ambient_color;uniform vec3 u_material_diffuse_color;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;uniform mat3 u_normal_matrix;uniform mat4 u_light_model_view_matrix;uniform mat4 u_light_projection_matrix;uniform bool u_shadow;varying vec3 v_viewpos;varying vec4 v_shadcoord;varying vec3 v_diffuse;varying vec3 v_ambient;varying vec3 v_normal;uniform float u_point_size;void main() {v_normal \x3d length(a_vertex_normal)\x3d\x3d0. ? a_vertex_normal : u_normal_matrix * a_vertex_normal;v_ambient \x3d u_material_ambient_color;v_diffuse \x3d u_material_diffuse_color * u_light_diffuse_color;if(u_shadow) {v_shadcoord \x3d u_light_projection_matrix * u_light_model_view_matrix * vec4(a_vertex_position, 1.);v_shadcoord /\x3d v_shadcoord.w;}vec4 viewPos \x3d u_model_view_matrix * vec4(a_vertex_position, 1.);v_viewpos \x3d viewPos.xyz / viewPos.w;gl_Position \x3d u_projection_matrix * viewPos;gl_Position /\x3d gl_Position.w;gl_PointSize \x3d u_point_size;}")};
f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform vec3 u_light_specular_color;uniform vec3 u_light_direction;uniform vec3 u_material_specular_color;uniform float u_material_shininess;uniform float u_material_alpha;uniform int u_fog_mode;uniform vec3 u_fog_color;uniform float u_fog_density;uniform float u_fog_start;uniform float u_fog_end;uniform bool u_shadow;uniform float u_shadow_intensity;uniform bool u_flat_color;uniform float u_gamma_inverted;uniform sampler2D u_shadow_depth_sample;uniform vec2 u_shadow_texture_size;varying vec3 v_viewpos;varying vec4 v_shadcoord;varying vec3 v_diffuse;varying vec3 v_ambient;varying vec3 v_normal;\n#ifndef CWC_DEPTH_TEX\nfloat unpack (vec4 colour) {const vec4 bitShifts \x3d vec4(1.,1. / 255.,1. / (255. * 255.),1. / (255. * 255. * 255.));return dot(colour, bitShifts);}\n#endif\nfloat shadowMapDepth(vec4 shadowMapColor) {float zShadowMap;\n#ifdef CWC_DEPTH_TEX\nzShadowMap \x3d shadowMapColor.r;\n#else\nzShadowMap \x3d unpack(shadowMapColor);\n#endif\nreturn zShadowMap;}void main(void) {vec3 color \x3d v_diffuse;if(length(v_normal)!\x3d0.){vec3 normal \x3d normalize(v_normal);vec3 lightDir \x3d normalize(-u_light_direction);float nDotL \x3d dot(normal, lightDir);float shadow \x3d 0.0;if(u_shadow) {vec3 depthCoord \x3d .5 + v_shadcoord.xyz / v_shadcoord.w * .5;if(depthCoord.z \x3c\x3d 1. \x26\x26 depthCoord.z \x3e\x3d 0.) {float bias \x3d max(.05 * (1. - nDotL), .005);vec2 texelSize \x3d 1. / u_shadow_texture_size;for(int x \x3d -1; x \x3c\x3d 1; ++x) {for(int y \x3d -1; y \x3c\x3d 1; ++y)  {vec4 shadowMapColor \x3d texture2D(u_shadow_depth_sample, depthCoord.xy + vec2(x, y) * texelSize);float zShadowMap \x3d shadowMapDepth(shadowMapColor);shadow +\x3d zShadowMap + bias \x3c depthCoord.z ? 1. : 0.;}}shadow /\x3d 9.;shadow *\x3d u_shadow_intensity;}}if(!u_flat_color) {vec3 viewDir \x3d normalize(-v_viewpos);vec3 halfDir \x3d normalize(lightDir + viewDir);float nDotHV \x3d max(dot(halfDir, normal), 0.);vec3 specular \x3d u_material_specular_color * u_light_specular_color;color*\x3dmax(nDotL, 0.);color+\x3dspecular * pow(nDotHV, u_material_shininess);}color \x3d (1.-shadow)*color+v_ambient;}gl_FragColor \x3d vec4(pow(color, vec3(u_gamma_inverted)), u_material_alpha);if(u_fog_mode !\x3d 0){float fogCoord \x3d 1.-clamp((u_fog_end - gl_FragCoord.z/gl_FragCoord.w) / (u_fog_end - u_fog_start), 0., 1.);float fogFactor \x3d 1.;if(u_fog_mode \x3d\x3d 1){fogFactor \x3d 1.-fogCoord;}else if(u_fog_mode \x3d\x3d 2) {fogFactor \x3d clamp(exp(-u_fog_density*fogCoord), 0., 1.);}else if(u_fog_mode \x3d\x3d 3) {fogFactor \x3d clamp(exp(-pow(u_fog_density*fogCoord, 2.)), 0., 1.);}gl_FragColor \x3d mix(vec4(u_fog_color, 1.), gl_FragColor, fogFactor);}}"].join("");
return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.enableAttribsArray=function(b){k.enableAttribsArray.call(this,b);b.enableVertexAttribArray(this.vertexNormalAttribute)};f.disableAttribsArray=function(b){k.disableAttribsArray.call(this,b);b.disableVertexAttribArray(this.vertexNormalAttribute)};f.setMatrixUniforms=function(b,d){if(d===e)this.setModelViewMatrix(b,b.modelViewMatrix),this.setLightModelViewMatrix(b,b.lightViewMatrix);else{let e=n.multiply(b.modelViewMatrix,d,[]);d=n.multiply(b.lightViewMatrix,
d,[]);this.setModelViewMatrix(b,e);this.setLightModelViewMatrix(b,d)}};f.setModelViewMatrix=function(b,d){k.setModelViewMatrix.call(this,b,d);d=q.transpose(n.toInverseMat3(d,[]));b.uniformMatrix3fv(this.normalMatrixUniform,!1,d)};f.setFlatColor=function(b,d){b.uniform1i(this.flatColorUniform,d)};f.setShadow=function(b,d){b.uniform1i(this.shadowUniform,d)};f.setFogMode=function(b,d){b.uniform1i(this.fogModeUniform,d)};f.setFogColor=function(b,d){b.uniform3fv(this.fogColorUniform,d)};f.setFogStart=
function(b,d){b.uniform1f(this.fogStartUniform,d)};f.setFogEnd=function(b,d){b.uniform1f(this.fogEndUniform,d)};f.setFogDensity=function(b,d){b.uniform1f(this.fogDensityUniform,d)};f.setMaterialAmbientColor=function(b,d){b.uniform3fv(this.materialAmbientColorUniform,d)};f.setMaterialDiffuseColor=function(b,d){b.uniform3fv(this.materialDiffuseColorUniform,d)};f.setMaterialSpecularColor=function(b,d){b.uniform3fv(this.materialSpecularColorUniform,d)};f.setMaterialShininess=function(b,d){b.uniform1f(this.materialShininessUniform,
d)};f.setMaterialAlpha=function(b,d){b.uniform1f(this.materialAlphaUniform,d)};f.setLightDiffuseColor=function(b,d){b.uniform3fv(this.lightDiffuseColorUniform,d)};f.setLightSpecularColor=function(b,d){b.uniform3fv(this.lightSpecularColorUniform,d)};f.setLightDirection=function(b,d){b.uniform3fv(this.lightDirectionUniform,d)};f.setLightModelViewMatrix=function(b,d){b.uniformMatrix4fv(this.lightModelViewMatrixUniform,!1,d)};f.setLightProjectionMatrix=function(b,d){b.uniformMatrix4fv(this.lightProjectionMatrixUniform,
!1,d)};f.setShadowTextureSize=function(b,d,e){b.uniform2f(this.shadowTextureSizeUniform,d,e)};f.setShadowIntensity=function(b,d){b.uniform1f(this.shadowIntensityUniform,d)};f.setGammaCorrection=function(b,d){b.uniform1f(this.gammaCorrectionUniform,1/d)};f.setPointSize=function(b,d){b.uniform1f(this.pointSizeUniform,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.PickShader=function(){};let k=f._Shader.prototype;f=f.PickShader.prototype=new f._Shader;f.initUniformLocations=function(b){k.initUniformLocations.call(this,b);this.materialDiffuseColorUniform=b.getUniformLocation(this.gProgram,"u_material_diffuse_color")};f.loadDefaultVertexShader=function(b){return this.getShaderFromStr(b,b.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;void main() {gl_Position \x3d u_projection_matrix * u_model_view_matrix * vec4(a_vertex_position, 1.);gl_Position /\x3d gl_Position.w;}")};
f.loadDefaultFragmentShader=function(b){let d=[b.depthTextureExt?"#define CWC_DEPTH_TEX\n":"","precision mediump float;uniform vec3 u_material_diffuse_color;void main(void) {gl_FragColor \x3d vec4(u_material_diffuse_color, 1.);}"].join("");return this.getShaderFromStr(b,b.FRAGMENT_SHADER,d)};f.setMaterialDiffuseColor=function(b,d){b.uniform3fv(this.materialDiffuseColorUniform,d)}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.PositionShader=function(){};f=f.PositionShader.prototype=new f._Shader;f.loadDefaultVertexShader=function(e){return this.getShaderFromStr(e,e.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;uniform mat4 u_model_view_matrix;uniform mat4 u_projection_matrix;varying vec4 v_position;void main() {vec4 viewPos \x3d u_model_view_matrix * vec4(a_vertex_position, 1.);gl_Position \x3d u_projection_matrix * viewPos;v_position \x3d viewPos / viewPos.w;}")};f.loadDefaultFragmentShader=
function(e){return this.getShaderFromStr(e,e.FRAGMENT_SHADER,"precision mediump float;varying vec4 v_position;void main(void) {gl_FragColor \x3d v_position;}")}})(ChemDoodle.structures.d3,ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e){f.QuadShader=function(){};f=f.QuadShader.prototype=new f._Shader;f.loadDefaultVertexShader=function(e){return this.getShaderFromStr(e,e.VERTEX_SHADER,"precision mediump float;attribute vec3 a_vertex_position;varying vec2 v_texcoord;void main() {gl_Position \x3d vec4(a_vertex_position, 1.);v_texcoord \x3d a_vertex_position.xy * .5 + .5;}")};f.loadDefaultFragmentShader=function(e){return this.getShaderFromStr(e,e.FRAGMENT_SHADER,"precision mediump float;uniform sampler2D u_image;varying vec2 v_texcoord;void main() {gl_FragColor \x3d texture2D(u_image, v_texcoord);}")}})(ChemDoodle.structures.d3,
ChemDoodle.lib.mat3,ChemDoodle.lib.mat4,document);
(function(f,q,n,r,e,k,b){function d(a,b,d,e,h,n){d=a[0]*n+d-n;e=a[1]*n+e-n;a=a[2]*n+h-n;h=-1;for(let g=0,f=b.length;g<f;g++)if(n=b[g],.001>k.abs(n.x-d)&&.001>k.abs(n.y-e)&&.001>k.abs(n.z-a)){h=g;break}-1==h&&(h=b.length,b.push(new f.Atom("C",d,e,a)));return h}let h=function(a,b,d){this.i1=a;this.i2=b;this.i3=d};q._Surface=function(){};q=q._Surface.prototype=new q._Mesh;q.generate=function(a,b,d,e,f,h,k,n){a=[];b=f[4]-e;for(d=0;d<n;d++){let d=f[2]-e;for(let g=0;g<k;g++){let c=f[0]-e;for(let g=0;g<
h;g++)a.push(this.calculate(c,d,b)),c+=e;d+=e}b+=e}return a};q.build=function(a,b,l){let g=[],m=[],n=[];var u=[Infinity,-Infinity,Infinity,-Infinity,Infinity,-Infinity];b+=2;for(let c=0,d=a.length;c<d;c++){var w=a[c];u[0]=k.min(u[0],w.x-b);u[1]=k.max(u[1],w.x+b);u[2]=k.min(u[2],w.y-b);u[3]=k.max(u[3],w.y+b);u[4]=k.min(u[4],w.z-b);u[5]=k.max(u[5],w.z+b)}a=u;b=a[1]-a[0];w=a[3]-a[2];var q=a[5]-a[4];u=k.min(b,k.min(w,q))/l;l=2+k.ceil(b/u);var y=2+k.ceil(w/u),c=2+k.ceil(q/u);b=this.generate(b,w,q,u,a,
l,y,c);b=r(b,[l,y,c]);l=[];w=[];for(let c=0,e=b.vertices.length;c<e;c++)w.push(d(b.vertices[c],l,a[0],a[2],a[4],u));a=[];for(let c=0,d=b.faces.length;c<d;c++)y=b.faces[c],u=w[y[0]],q=w[y[1]],y=w[y[2]],a.push(new h(u,q,y)),n.push(u,q,y);u=[];for(let c=0,d=l.length;c<d;c++){b=[];for(let d=0,e=a.length;d<e;d++)if(w=a[d],w.i1===c||w.i2===c||w.i3===c)w.i1!=c&&-1===b.indexOf(w.i1)&&b.push(w.i1),w.i2!=c&&-1===b.indexOf(w.i2)&&b.push(w.i2),w.i3!=c&&-1===b.indexOf(w.i3)&&b.push(w.i3);u.push(b)}b=[];for(let a=
0,d=l.length;a<d;a++){q=l[a];y=u[a];w=new f.Atom;if(3>y.length)w.x=q.x,w.y=q.y,w.z=q.z;else{c=1;5>y.length&&(c=.5);for(let a=0,b=y.length;a<b;a++){let b=l[y[a]];w.x+=b.x;w.y+=b.y;w.z+=b.z}w.x+=q.x*c;w.y+=q.y*c;w.z+=q.z*c;q=1/(c+y.length);w.x*=q;w.y*=q;w.z*=q}b.push(w)}l=b;for(let a=0,b=l.length;a<b;a++)u=l[a],g.push(u.x,u.y,u.z);for(let c=0,d=a.length;c<d;c++)u=a[c],b=l[u.i1],q=l[u.i2],w=l[u.i3],q=[q.x-b.x,q.y-b.y,q.z-b.z],e.cross(q,[w.x-b.x,w.y-b.y,w.z-b.z]),isNaN(q[0])&&(q=[0,0,0]),u.normal=q;for(let b=
0,c=l.length;b<c;b++){l=[0,0,0];for(let c=0,d=a.length;c<d;c++)if(u=a[c],u.i1===b||u.i2===b||u.i3===b)l[0]+=u.normal[0],l[1]+=u.normal[1],l[2]+=u.normal[2];e.normalize(l);m.push(l[0],l[1],l[2])}this.storeData(g,m,n)};q.render=function(a,b){this.styles&&(b=this.styles);b.surfaces_display&&(a.shader.setMatrixUniforms(a),this.bindBuffers(a),a.material.setTempColors(a,b.surfaces_materialAmbientColor_3D,b.surfaces_color,b.surfaces_materialSpecularColor_3D,b.surfaces_materialShininess_3D),a.material.setAlpha(a,
b.surfaces_alpha),"Dots"===b.surfaces_style?(a.shader.setPointSize(a,b.shapes_pointSize),a.drawElements(a.POINTS,this.vertexIndexBuffer.numItems,a.UNSIGNED_SHORT,0)):"Mesh"===b.surfaces_style?(a.lineWidth(b.shapes_lineWidth),a.drawElements(a.LINES,this.vertexIndexBuffer.numItems,a.UNSIGNED_SHORT,0)):a.drawElements(a.TRIANGLES,this.vertexIndexBuffer.numItems,a.UNSIGNED_SHORT,0))}})(ChemDoodle.structures,ChemDoodle.structures.d3,ChemDoodle.ELEMENT,ChemDoodle.lib.MarchingCubes,ChemDoodle.lib.vec3,Math);
(function(f,q,n,r,e){q.SASSurface=function(e,b,d){this.atoms=e;this.probeRadius=b;this.resolution=d;this.build(e,b,d)};(q.SASSurface.prototype=new q._Surface).calculate=function(e,b,d){let h=Infinity;e=new f.Atom("C",e,b,d);for(let a=0,g=this.atoms.length;a<g;a++)b=this.atoms[a],d=n[b.label]&&0!==n[b.label].vdWRadius?n[b.label].vdWRadius:2,b=b.distance3D(e)-this.probeRadius-d,h=r.min(h,b);return h}})(ChemDoodle.structures,ChemDoodle.structures.d3,ChemDoodle.ELEMENT,Math);
(function(f,q,n,r,e){q.VDWSurface=function(e,b){this.atoms=e;this.probeRadius=0;this.resolution=b;this.build(e,0,b)};(q.VDWSurface.prototype=new q._Surface).calculate=function(e,b,d){let h=Infinity;e=new f.Atom("C",e,b,d);for(let a=0,g=this.atoms.length;a<g;a++)b=this.atoms[a],d=n[b.label]&&0!==n[b.label].vdWRadius?n[b.label].vdWRadius:2,b=b.distance3D(e)-d,h=r.min(h,b);return h}})(ChemDoodle.structures,ChemDoodle.structures.d3,ChemDoodle.ELEMENT,Math);
(function(f,q,n,r){f.Plate=function(e){this.lanes=Array(e);i=0;for(ii=e;i<ii;i++)this.lanes[i]=[]};r=f.Plate.prototype;r.sort=function(){i=0;for(ii=this.lanes.length;i<ii;i++)this.lanes[i].sort(function(e,f){return e-f})};r.draw=function(e,f){f=e.canvas.width;var b=e.canvas.height;this.origin=9*b/10;this.front=b/10;this.laneLength=this.origin-this.front;e.strokeStyle="#000000";e.beginPath();e.moveTo(0,this.front);e.lineTo(f,this.front);e.setLineDash([3]);e.stroke();e.setLineDash([]);e.beginPath();
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(function(f,q,n,r,e,k){f.DEFAULT_STYLES={backgroundColor:"#FFFFFF",scale:1,rotateAngle:0,bondLength_2D:20,angstromsPerBondLength:1.25,lightDirection_3D:[-.1,-.1,-1],lightDiffuseColor_3D:"#FFFFFF",lightSpecularColor_3D:"#FFFFFF",projectionPerspective_3D:!0,projectionPerspectiveVerticalFieldOfView_3D:45,projectionOrthoWidth_3D:40,projectionWidthHeightRatio_3D:k,projectionFrontCulling_3D:.1,projectionBackCulling_3D:1E4,cullBackFace_3D:!0,fog_mode_3D:0,fog_color_3D:"#000000",fog_start_3D:0,fog_end_3D:1,
fog_density_3D:1,shadow_3D:!1,shadow_intensity_3D:.85,flat_color_3D:!1,antialias_3D:!0,gammaCorrection_3D:2.2,colorHover:"#885110",colorSelect:"#0060B2",colorError:"#c10000",colorPreview:"#00FF00",ssao_3D:!1,ssao_kernel_radius:17,ssao_kernel_samples:32,ssao_power:1,outline_3D:!1,outline_thickness:1,outline_normal_threshold:.85,outline_depth_threshold:.1,fxaa_edgeThreshold:.0625,fxaa_edgeThresholdMin:1/12,fxaa_searchSteps:64,fxaa_searchThreshold:.25,fxaa_subpixCap:1,fxaa_subpixTrim:0,atoms_display:!0,
atoms_color:"#000000",atoms_font_size_2D:12,atoms_font_families_2D:["Helvetica","Arial","Dialog"],atoms_font_bold_2D:!1,atoms_font_italic_2D:!1,atoms_circles_2D:!1,atoms_circleDiameter_2D:10,atoms_circleBorderWidth_2D:1,atoms_lonePairDistance_2D:8,atoms_lonePairSpread_2D:4,atoms_lonePairDiameter_2D:1,atoms_useJMOLColors:!1,atoms_usePYMOLColors:!1,atoms_HBlack_2D:!0,atoms_implicitHydrogens_2D:!0,atoms_displayTerminalCarbonLabels_2D:!1,atoms_showHiddenCarbons_2D:!0,atoms_showAttributedCarbons_2D:!0,
atoms_displayAllCarbonLabels_2D:!1,atoms_resolution_3D:30,atoms_sphereDiameter_3D:.8,atoms_useVDWDiameters_3D:!1,atoms_vdwMultiplier_3D:1,atoms_materialAmbientColor_3D:"#000000",atoms_materialSpecularColor_3D:"#555555",atoms_materialShininess_3D:32,atoms_nonBondedAsStars_3D:!1,atoms_displayLabels_3D:!1,bonds_display:!0,bonds_color:"#000000",bonds_width_2D:1,bonds_useAbsoluteSaturationWidths_2D:!0,bonds_saturationWidth_2D:.2,bonds_saturationWidthAbs_2D:5,bonds_ends_2D:"round",bonds_splitColor:!1,bonds_colorGradient:!1,
bonds_saturationAngle_2D:n.PI/3,bonds_symmetrical_2D:!1,bonds_clearOverlaps_2D:!1,bonds_overlapClearWidth_2D:.5,bonds_atomLabelBuffer_2D:1,bonds_wedgeThickness_2D:6,bonds_wavyLength_2D:4,bonds_hashWidth_2D:1,bonds_hashSpacing_2D:2.5,bonds_dotSize_2D:2,bonds_lewisStyle_2D:!1,bonds_showBondOrders_3D:!1,bonds_resolution_3D:30,bonds_renderAsLines_3D:!1,bonds_cylinderDiameter_3D:.3,bonds_pillLatitudeResolution_3D:10,bonds_pillLongitudeResolution_3D:20,bonds_pillHeight_3D:.3,bonds_pillSpacing_3D:.1,bonds_pillDiameter_3D:.3,
bonds_materialAmbientColor_3D:"#000000",bonds_materialSpecularColor_3D:"#555555",bonds_materialShininess_3D:32,proteins_displayRibbon:!0,proteins_displayBackbone:!1,proteins_backboneThickness:1.5,proteins_backboneColor:"#CCCCCC",proteins_ribbonCartoonize:!1,proteins_displayPipePlank:!1,proteins_residueColor:"none",proteins_primaryColor:"#FF0D0D",proteins_secondaryColor:"#FFFF30",proteins_ribbonCartoonHelixPrimaryColor:"#00E740",proteins_ribbonCartoonHelixSecondaryColor:"#9905FF",proteins_ribbonCartoonSheetColor:"#E8BB99",
proteins_tubeColor:"#FF0D0D",proteins_tubeResolution_3D:15,proteins_ribbonThickness:.2,proteins_tubeThickness:.5,proteins_plankSheetWidth:3.5,proteins_cylinderHelixDiameter:4,proteins_verticalResolution:8,proteins_horizontalResolution:8,proteins_materialAmbientColor_3D:"#000000",proteins_materialSpecularColor_3D:"#555555",proteins_materialShininess_3D:32,nucleics_display:!0,nucleics_tubeColor:"#CCCCCC",nucleics_baseColor:"#C10000",nucleics_residueColor:"none",nucleics_tubeThickness:1.5,nucleics_tubeResolution_3D:15,
nucleics_verticalResolution:8,nucleics_materialAmbientColor_3D:"#000000",nucleics_materialSpecularColor_3D:"#555555",nucleics_materialShininess_3D:32,macro_displayAtoms:!1,macro_displayBonds:!1,macro_atomToLigandDistance:-1,macro_showWater:!1,macro_colorByChain:!1,macro_rainbowColors:["#0000FF","#00FFFF","#00FF00","#FFFF00","#FF0000"],surfaces_display:!0,surfaces_alpha:.5,surfaces_style:"Solid",surfaces_color:"white",surfaces_materialAmbientColor_3D:"#000000",surfaces_materialSpecularColor_3D:"#000000",
surfaces_materialShininess_3D:32,plots_color:"#000000",plots_width:1,plots_showIntegration:!1,plots_integrationColor:"#c10000",plots_integrationLineWidth:1,plots_showGrid:!1,plots_gridColor:"gray",plots_gridLineWidth:.5,plots_showYAxis:!0,plots_flipXAxis:!1,text_font_size:12,text_font_families:["Helvetica","Arial","Dialog"],text_font_bold:!0,text_font_italic:!1,text_font_stroke_3D:!0,text_color:"#000000",shapes_color:"#000000",shapes_lineWidth:1,shapes_pointSize:2,shapes_arrowLength_2D:8,compass_display:!1,
compass_axisXColor_3D:"#FF0000",compass_axisYColor_3D:"#00FF00",compass_axisZColor_3D:"#0000FF",compass_size_3D:50,compass_resolution_3D:10,compass_displayText_3D:!0,compass_type_3D:0,measurement_update_3D:!1,measurement_angleBands_3D:10,measurement_displayText_3D:!0};q.Styles=function(b){e.assign(this,r.parse(r.stringify(b===k?f.DEFAULT_STYLES:b)))};n=q.Styles.prototype;n.set3DRepresentation=function(b){this.bonds_display=this.atoms_display=!0;this.bonds_color="#777777";this.bonds_showBondOrders_3D=
this.bonds_splitColor=this.atoms_useJMOLColors=this.atoms_useVDWDiameters_3D=!0;this.bonds_renderAsLines_3D=!1;"Ball and Stick"===b?(this.atoms_vdwMultiplier_3D=.3,this.bonds_splitColor=!1,this.bonds_cylinderDiameter_3D=.3,this.bonds_materialAmbientColor_3D=ChemDoodle.DEFAULT_STYLES.atoms_materialAmbientColor_3D,this.bonds_pillDiameter_3D=.15):"van der Waals Spheres"===b?(this.bonds_display=!1,this.atoms_vdwMultiplier_3D=1):"Stick"===b?(this.bonds_showBondOrders_3D=this.atoms_useVDWDiameters_3D=!1,
this.bonds_cylinderDiameter_3D=this.atoms_sphereDiameter_3D=.8,this.bonds_materialAmbientColor_3D=this.atoms_materialAmbientColor_3D):"Wireframe"===b?(this.atoms_useVDWDiameters_3D=!1,this.bonds_cylinderDiameter_3D=this.bonds_pillDiameter_3D=.05,this.atoms_sphereDiameter_3D=.15,this.bonds_materialAmbientColor_3D=ChemDoodle.DEFAULT_STYLES.atoms_materialAmbientColor_3D):"Line"===b?(this.atoms_display=!1,this.bonds_renderAsLines_3D=!0,this.bonds_width_2D=1,this.bonds_cylinderDiameter_3D=.05):alert('"'+
b+'" is not recognized. Use one of the following strings:\n\n1. Ball and Stick\n2. van der Waals Spheres\n3. Stick\n4. Wireframe\n5. Line\n')};n.copy=function(){return new q.Styles(this)}})(ChemDoodle,ChemDoodle.structures,Math,JSON,Object);
(function(f,q,n,r,e){n.getPointsPerAngstrom=function(){return f.DEFAULT_STYLES.bondLength_2D/f.DEFAULT_STYLES.angstromsPerBondLength};n.BondDeducer=function(){};e=n.BondDeducer.prototype;e.margin=1.1;e.deduceCovalentBonds=function(e,b){let d=n.getPointsPerAngstrom();b&&(d=b);for(let f=0,a=e.atoms.length;f<a;f++)for(b=f+1;b<a;b++){let a=e.atoms[f],h=e.atoms[b];a.distance3D(h)<(q[a.label].covalentRadius+q[h.label].covalentRadius)*d*this.margin&&e.bonds.push(new r.Bond(a,h,1))}}})(ChemDoodle,ChemDoodle.ELEMENT,
ChemDoodle.informatics,ChemDoodle.structures);
(function(f,q,n){f.HydrogenDeducer=function(){};f.HydrogenDeducer.prototype.removeHydrogens=function(f,e){let k=[],b=[];for(let d=0,h=f.bonds.length;d<h;d++){let a=f.bonds[d],g="H"!==a.a1.label&&"H"!==a.a2.label;g||e||a.stereo===q.Bond.STEREO_NONE||(g=!0);g?(a.a1.tag=!0,b.push(a)):("H"===a.a1.label&&(a.a1.remove=!0),"H"===a.a2.label&&(a.a2.remove=!0))}for(let b=0,h=f.atoms.length;b<h;b++)e=f.atoms[b],e.remove?e.remove=n:k.push(e);f.atoms=k;f.bonds=b}})(ChemDoodle.informatics,ChemDoodle.structures);
(function(f,q,n){f.Splitter=function(){};f.Splitter.prototype.split=function(f){let e=[];for(let b=0,e=f.atoms.length;b<e;b++)f.atoms[b].visited=!1;for(let b=0,e=f.bonds.length;b<e;b++)f.bonds[b].visited=!1;for(let d=0,h=f.atoms.length;d<h;d++){var k=f.atoms[d];if(!k.visited){let a=new q.Molecule;a.atoms.push(k);k.visited=!0;let d=new q.Queue;for(d.enqueue(k);!d.isEmpty();){k=d.dequeue();for(let e=0,g=f.bonds.length;e<g;e++){var b=f.bonds[e];b.contains(k)&&!b.visited&&(b.visited=!0,a.bonds.push(b),
b=b.getNeighbor(k),b.visited||(b.visited=!0,a.atoms.push(b),d.enqueue(b)))}}e.push(a)}}return e}})(ChemDoodle.informatics,ChemDoodle.structures);(function(f,q,n,r){f.StructureBuilder=function(){};f.StructureBuilder.prototype.copy=function(e){let f=new q.JSONInterpreter;return f.molFrom(f.molTo(e))}})(ChemDoodle.informatics,ChemDoodle.io,ChemDoodle.structures);
(function(f,q){f._Counter=function(){};f=f._Counter.prototype;f.value=0;f.molecule=q;f.setMolecule=function(f){this.value=0;this.molecule=f;this.innerCalculate&&this.innerCalculate()}})(ChemDoodle.informatics);(function(f,q){f.FrerejacqueNumberCounter=function(f){this.setMolecule(f)};(f.FrerejacqueNumberCounter.prototype=new f._Counter).innerCalculate=function(){this.value=this.molecule.bonds.length-this.molecule.atoms.length+(new f.NumberOfMoleculesCounter(this.molecule)).value}})(ChemDoodle.informatics);
(function(f,q,n){q.NumberOfMoleculesCounter=function(f){this.setMolecule(f)};(q.NumberOfMoleculesCounter.prototype=new q._Counter).innerCalculate=function(){for(let e=0,f=this.molecule.atoms.length;e<f;e++)this.molecule.atoms[e].visited=!1;for(let e=0,k=this.molecule.atoms.length;e<k;e++)if(!this.molecule.atoms[e].visited){this.value++;let b=new f.Queue;this.molecule.atoms[e].visited=!0;for(b.enqueue(this.molecule.atoms[e]);!b.isEmpty();){let d=b.dequeue();for(let e=0,a=this.molecule.bonds.length;e<
a;e++){var n=this.molecule.bonds[e];n.contains(d)&&(n=n.getNeighbor(d),n.visited||(n.visited=!0,b.enqueue(n)))}}}}})(ChemDoodle.structures,ChemDoodle.informatics);
(function(f,q){f._RingFinder=function(){};f=f._RingFinder.prototype;f.atoms=q;f.bonds=q;f.rings=q;f.reduce=function(f){for(let e=0,k=f.atoms.length;e<k;e++)f.atoms[e].visited=!1;for(let e=0,k=f.bonds.length;e<k;e++)f.bonds[e].visited=!1;let n=!0;for(;n;){n=!1;for(let e=0,k=f.atoms.length;e<k;e++){let b=0,d;for(let h=0,a=f.bonds.length;h<a;h++)if(f.bonds[h].contains(f.atoms[e])&&!f.bonds[h].visited){b++;if(2===b)break;d=f.bonds[h]}1===b&&(n=!0,d.visited=!0,f.atoms[e].visited=!0)}}for(let e=0,k=f.atoms.length;e<
k;e++)f.atoms[e].visited||this.atoms.push(f.atoms[e]);for(let e=0,k=f.bonds.length;e<k;e++)f.bonds[e].visited||this.bonds.push(f.bonds[e]);0===this.bonds.length&&0!==this.atoms.length&&(this.atoms=[])};f.setMolecule=function(f){this.atoms=[];this.bonds=[];this.rings=[];this.reduce(f);2<this.atoms.length&&this.innerGetRings&&this.innerGetRings()};f.fuse=function(){for(let f=0,r=this.rings.length;f<r;f++)for(let e=0,k=this.bonds.length;e<k;e++)-1!==this.rings[f].atoms.indexOf(this.bonds[e].a1)&&-1!==
this.rings[f].atoms.indexOf(this.bonds[e].a2)&&this.rings[f].bonds.push(this.bonds[e])}})(ChemDoodle.informatics);
(function(f,q,n){function r(e,b){this.atoms=[];if(b)for(let d=0,e=b.atoms.length;d<e;d++)this.atoms[d]=b.atoms[d];this.atoms.push(e)}let e=r.prototype;e.grow=function(e,b){let d=this.atoms[this.atoms.length-1],f=[];for(let a=0,g=e.length;a<g;a++)if(e[a].contains(d)){let g=e[a].getNeighbor(d);-1===b.indexOf(g)&&f.push(g)}e=[];for(let a=0,b=f.length;a<b;a++)e.push(new r(f[a],this));return e};e.check=function(e,b,d){for(let a=0,d=b.atoms.length-1;a<d;a++)if(-1!==this.atoms.indexOf(b.atoms[a]))return n;
let f;if(b.atoms[b.atoms.length-1]===this.atoms[this.atoms.length-1]){f=new q.Ring;f.atoms[0]=d;for(let a=0,b=this.atoms.length;a<b;a++)f.atoms.push(this.atoms[a]);for(e=b.atoms.length-2;0<=e;e--)f.atoms.push(b.atoms[e])}else{let a=[];for(let d=0,f=e.length;d<f;d++)e[d].contains(b.atoms[b.atoms.length-1])&&a.push(e[d]);for(let g=0,h=a.length;g<h;g++)if((1===b.atoms.length||!a[g].contains(b.atoms[b.atoms.length-2]))&&a[g].contains(this.atoms[this.atoms.length-1])){f=new q.Ring;f.atoms[0]=d;for(let a=
0,b=this.atoms.length;a<b;a++)f.atoms.push(this.atoms[a]);for(e=b.atoms.length-1;0<=e;e--)f.atoms.push(b.atoms[e]);break}}return f};f.EulerFacetRingFinder=function(e){this.setMolecule(e)};f=f.EulerFacetRingFinder.prototype=new f._RingFinder;f.fingerBreak=5;f.innerGetRings=function(){for(let g=0,h=this.atoms.length;g<h;g++){let h=[];for(let a=0,b=this.bonds.length;a<b;a++)this.bonds[a].contains(this.atoms[g])&&h.push(this.bonds[a].getNeighbor(this.atoms[g]));for(let m=0,l=h.length;m<l;m++)for(let l=
m+1;l<h.length;l++){var e=[];e[0]=new r(h[m]);e[1]=new r(h[l]);var b=[];b[0]=this.atoms[g];for(let a=0,d=h.length;a<d;a++)a!==m&&a!==l&&b.push(h[a]);var d=[],f=e[0].check(this.bonds,e[1],this.atoms[g]);for(f&&(d[0]=f);0===d.length&&0<e.length&&e[0].atoms.length<this.fingerBreak;){f=[];for(let d=0,g=e.length;d<g;d++){var a=e[d].grow(this.bonds,b);for(let b=0,c=a.length;b<c;b++)f.push(a[b])}e=f;for(let b=0,h=e.length;b<h;b++)for(f=b+1;f<h;f++)(a=e[b].check(this.bonds,e[f],this.atoms[g]))&&d.push(a);
if(0===d.length){f=[];for(let d=0,e=b.length;d<e;d++)for(let e=0,c=this.bonds.length;e<c;e++)this.bonds[e].contains(b[d])&&(a=this.bonds[e].getNeighbor(b[d]),-1===b.indexOf(a)&&-1===f.indexOf(a)&&f.push(a));for(let a=0,d=f.length;a<d;a++)b.push(f[a])}}if(0<d.length){e=n;for(let a=0,b=d.length;a<b;a++)if(!e||e.atoms.length>d[a].atoms.length)e=d[a];d=!1;for(let a=0,f=this.rings.length;a<f;a++){b=!0;for(let d=0,c=e.atoms.length;d<c;d++)if(-1===this.rings[a].atoms.indexOf(e.atoms[d])){b=!1;break}if(b){d=
!0;break}}d||this.rings.push(e)}}}this.fuse()}})(ChemDoodle.informatics,ChemDoodle.structures);
(function(f,q){f.SSSRFinder=function(n){this.rings=[];if(0<n.atoms.length){let r=(new f.FrerejacqueNumberCounter(n)).value,e=(new f.EulerFacetRingFinder(n)).rings;e.sort(function(e,b){return e.atoms.length-b.atoms.length});for(let e=0,b=n.bonds.length;e<b;e++)n.bonds[e].visited=!1;for(let f=0,b=e.length;f<b;f++){n=!1;for(let b=0,h=e[f].bonds.length;b<h;b++)if(!e[f].bonds[b].visited){n=!0;break}if(n){for(let b=0,h=e[f].bonds.length;b<h;b++)e[f].bonds[b].visited=!0;this.rings.push(e[f])}if(this.rings.length===
r)break}}}})(ChemDoodle.informatics);(function(f,q){f._Interpreter=function(){};f._Interpreter.prototype.fit=function(f,r,e){let k=f.length,b=[];for(let d=0;d<r-k;d++)b.push(" ");return e?f+b.join(""):b.join("")+f}})(ChemDoodle.io);
(function(f,q,n,r,e,k,b,d){let h=/\s+/g,a=/\(|\)|\s+/g,g=/'|\s+/g,l=/,|'|\s+/g,v=/^\s+/,m=/[0-9]/g,x=/[0-9]|\+|\-/g,u=function(a){return 0!==a.length},w={P:[],A:[[0,.5,.5]],B:[[.5,0,.5]],C:[[.5,.5,0]],I:[[.5,.5,.5]],R:[[2/3,1/3,1/3],[1/3,2/3,2/3]],S:[[1/3,1/3,2/3],[2/3,2/3,1/3]],T:[[1/3,2/3,1/3],[2/3,1/3,2/3]],F:[[0,.5,.5],[.5,0,.5],[.5,.5,0]]},z=function(a){let b=0,c=0,d=0,e=0;var f=a.indexOf("x"),g=a.indexOf("y");let h=a.indexOf("z");-1!==f&&(c++,0<f&&"+"!==a.charAt(f-1)&&(c*=-1));-1!==g&&(d++,
0<g&&"+"!==a.charAt(g-1)&&(d*=-1));-1!==h&&(e++,0<h&&"+"!==a.charAt(h-1)&&(e*=-1));if(2<a.length){f="+";for(let c=0,d=a.length;c<d;c++)g=a.charAt(c),"-"!==g&&"/"!==g||c!==a.length-1&&!a.charAt(c+1).match(m)||(f=g),g.match(m)&&("+"===f?b+=parseInt(g):"-"===f?b-=parseInt(g):"/"===f&&(b/=parseInt(g)))}return[b,c,d,e]};q.CIFInterpreter=function(){};(q.CIFInterpreter.prototype=new q._Interpreter).read=function(b,m,q,y){m=m?m:1;q=q?q:1;y=y?y:1;let c=new n.Molecule;if(!b)return c;let p=b.split("\n"),A=0,
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a:-1!==a.fields.indexOf("_atom_site_label")?ca=a:-1!==a.fields.indexOf("_geom_bond_atom_site_label_1")&&(da=a)}{var qa=A,ra=C,sa=G,V=H,Y=X;let a=(e.cos(J)-e.cos(Y)*e.cos(V))/e.sin(Y);var T=[qa,0,0,0,ra*e.cos(Y),ra*e.sin(Y),0,0,sa*e.cos(V),sa*a,sa*e.sqrt(1-e.pow(e.cos(V),2)-a*a),0,0,0,0,1]}if(ca){let a=-1,b=-1,d=-1,e=-1,f=-1;for(let c=0,g=ca.fields.length;c<g;c++){let g=ca.fields[c];"_atom_site_type_symbol"===g?a=c:"_atom_site_label"===g?b=c:"_atom_site_fract_x"===g?d=c:"_atom_site_fract_y"===g?e=
c:"_atom_site_fract_z"===g&&(f=c)}for(let g=0,m=ca.lines.length;g<m;g++){M=ca.lines[g];let m=M.split(h).filter(u),l=new n.Atom(m[-1===a?b:a].split(x)[0],parseFloat(m[d]),parseFloat(m[e]),parseFloat(m[f]));c.atoms.push(l);-1!==b&&(l.cifId=m[b],l.cifPart=0)}}if(Q&&!da){let a=0;for(let b=0,c=Q.fields.length;b<c;b++){let c=Q.fields[b];if("_symmetry_equiv_pos_as_xyz"===c||"_space_group_symop_operation_xyz"===c)a=b}let b=w[na],e=[];for(let f=0,g=Q.lines.length;f<g;f++){let g=Q.lines[f].split(l).filter(u),
h=z(g[a]),m=z(g[a+1]),k=z(g[a+2]);for(let a=0,g=c.atoms.length;a<g;a++){let g=c.atoms[a],l=g.x*h[1]+g.y*h[2]+g.z*h[3]+h[0],v=g.x*m[1]+g.y*m[2]+g.z*m[3]+m[0],p=g.x*k[1]+g.y*k[2]+g.z*k[3]+k[0],u=new n.Atom(g.label,l,v,p);e.push(u);g.cifId!==d&&(u.cifId=g.cifId,u.cifPart=f+1);if(b)for(let a=0,c=b.length;a<c;a++){let c=b[a],h=new n.Atom(g.label,l+c[0],v+c[1],p+c[2]);e.push(h);g.cifId!==d&&(h.cifId=g.cifId,h.cifPart=f+1)}}}for(let a=0,b=e.length;a<b;a++){let b=e[a];for(;1<=b.x;)b.x--;for(;0>b.x;)b.x++;
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a,g.y+b,g.z+e);R.push(h);g.cifId!==d&&(h.cifId=g.cifId,h.cifPart=g.cifPart+(Q?Q.lines.length:0)+a+10*b+100*e)}c.atoms=c.atoms.concat(R);for(let a=0,b=c.atoms.length;a<b;a++){let b=c.atoms[a],d=k.multiplyVec3(T,[b.x,b.y,b.z]);b.x=d[0];b.y=d[1];b.z=d[2]}if(da){let a=-1,b=-1;for(let c=0,d=da.fields.length;c<d;c++){let d=da.fields[c];"_geom_bond_atom_site_label_1"===d?a=c:"_geom_bond_atom_site_label_2"===d&&(b=c)}for(let d=0,e=da.lines.length;d<e;d++){let e=da.lines[d].split(h).filter(u),g=e[a],f=e[b];
for(let a=0,b=c.atoms.length;a<b;a++)for(let d=a+1;d<b;d++){let b=c.atoms[a],e=c.atoms[d];if(b.cifPart!==e.cifPart)break;(b.cifId===g&&e.cifId===f||b.cifId===f&&e.cifId===g)&&c.bonds.push(new n.Bond(b,e))}}}else(new f.informatics.BondDeducer).deduceCovalentBonds(c,1);let N=[-m/2,-q/2,-y/2],S={o:k.multiplyVec3(T,N,[]),x:k.multiplyVec3(T,[N[0]+1,N[1],N[2]]),y:k.multiplyVec3(T,[N[0],N[1]+1,N[2]]),z:k.multiplyVec3(T,[N[0],N[1],N[2]+1]),xy:k.multiplyVec3(T,[N[0]+1,N[1]+1,N[2]]),xz:k.multiplyVec3(T,[N[0]+
1,N[1],N[2]+1]),yz:k.multiplyVec3(T,[N[0],N[1]+1,N[2]+1]),xyz:k.multiplyVec3(T,[N[0]+1,N[1]+1,N[2]+1])};return{molecule:c,unitCell:new r.UnitCell(S)}};let y=new q.CIFInterpreter;f.readCIF=function(a,b,d,e){return y.read(a,b,d,e)}})(ChemDoodle,ChemDoodle.io,ChemDoodle.structures,ChemDoodle.structures.d3,Math,ChemDoodle.lib.mat4,ChemDoodle.lib.vec3);
(function(f,q,n,r,e){q.CMLInterpreter=function(){};let k=q.CMLInterpreter.prototype=new q._Interpreter;k.read=function(b){let d=[];b=r.parseXML(b);b=r(b).find("cml");for(let h=0,l=b.length;h<l;h++){let l=r(b[h]).find("molecule");for(let b=0,h=l.length;b<h;b++){let c=d[b]=new n.Molecule,h=[];var a=r(l[b]).find("atom");for(let c=0,l=a.length;c<l;c++){var g=r(a[c]),f=g.attr("elementType");let l;if(g.attr("x2")==e){var k=g.attr("x3");var m=g.attr("y3");l=g.attr("z3")}else k=g.attr("x2"),m=g.attr("y2"),
l=0;f=d[b].atoms[c]=new n.Atom(f,k,m,l);h[c]=g.attr("id");g.attr("formalCharge")!=e&&(f.charge=g.attr("formalCharge"))}a=r(l[b]).find("bond");for(let e=0,l=a.length;e<l;e++){g=r(a[e]);k=g.attr("atomRefs2").split(" ");f=c.atoms[r.inArray(k[0],h)];k=c.atoms[r.inArray(k[1],h)];switch(g.attr("order")){case "2":case "D":m=2;break;case "3":case "T":m=3;break;case "A":m=1.5;break;default:m=1}f=d[b].bonds[e]=new n.Bond(f,k,m);switch(g.find("bondStereo").text()){case "W":f.stereo=n.Bond.STEREO_PROTRUDING;
break;case "H":f.stereo=n.Bond.STEREO_RECESSED}}}}return d};k.write=function(b){let d=[];d.push('\x3c?xml version\x3d"1.0" encoding\x3d"UTF-8"?\x3e\n');d.push('\x3ccml convention\x3d"conventions:molecular" xmlns\x3d"http://www.xml-cml.org/schema" xmlns:conventions\x3d"http://www.xml-cml.org/convention/" xmlns:dc\x3d"http://purl.org/dc/elements/1.1/"\x3e\n');for(let e=0,f=b.length;e<f;e++){d.push('\x3cmolecule id\x3d"m');d.push(e);d.push('"\x3e');d.push("\x3catomArray\x3e");for(let f=0,g=b[e].atoms.length;f<
g;f++){var a=b[e].atoms[f];d.push('\x3catom elementType\x3d"');d.push(a.label);d.push('" id\x3d"a');d.push(f);d.push('" ');d.push('x3\x3d"');d.push(a.x);d.push('" y3\x3d"');d.push(a.y);d.push('" z3\x3d"');d.push(a.z);d.push('" ');0!=a.charge&&(d.push('formalCharge\x3d"'),d.push(a.charge),d.push('" '));d.push("/\x3e")}d.push("\x3c/atomArray\x3e");d.push("\x3cbondArray\x3e");for(let f=0,g=b[e].bonds.length;f<g;f++){a=b[e].bonds[f];d.push('\x3cbond atomRefs2\x3d"a');d.push(b[e].atoms.indexOf(a.a1));
d.push(" a");d.push(b[e].atoms.indexOf(a.a2));d.push('" order\x3d"');switch(a.bondOrder){case 1.5:d.push("A");break;case 1:case 2:case 3:d.push(a.bondOrder);break;default:d.push("S")}d.push('"/\x3e')}d.push("\x3c/bondArray\x3e");d.push("\x3c/molecule\x3e")}d.push("\x3c/cml\x3e");return d.join("")};let b=new q.CMLInterpreter;f.readCML=function(d){return b.read(d)};f.writeCML=function(d){return b.write(d)}})(ChemDoodle,ChemDoodle.io,ChemDoodle.structures,ChemDoodle.lib.jQuery);
(function(f,q,n,r,e){n.MOLInterpreter=function(){};e=n.MOLInterpreter.prototype=new n._Interpreter;e.read=function(b,d){d||(d=f.DEFAULT_STYLES.bondLength_2D);let e=new r.Molecule;if(!b)return e;b=b.split("\n");var a=b[3];let g=parseInt(a.substring(0,3));a=parseInt(a.substring(3,6));for(var l=0;l<g;l++){var k=b[4+l];e.atoms[l]=new r.Atom(k.substring(31,34),parseFloat(k.substring(0,10))*d,(1===d?1:-1)*parseFloat(k.substring(10,20))*d,parseFloat(k.substring(20,30))*d);var m=parseInt(k.substring(34,36));
0!==m&&q[e.atoms[l].label]&&(e.atoms[l].mass=q[e.atoms[l].label].mass+m);switch(parseInt(k.substring(36,39))){case 1:e.atoms[l].charge=3;break;case 2:e.atoms[l].charge=2;break;case 3:e.atoms[l].charge=1;break;case 5:e.atoms[l].charge=-1;break;case 6:e.atoms[l].charge=-2;break;case 7:e.atoms[l].charge=-3}}for(d=0;d<a;d++){k=b[4+g+d];m=parseInt(k.substring(6,9));l=parseInt(k.substring(9,12));if(3<m)switch(m){case 4:m=1.5;break;default:m=1}k=new r.Bond(e.atoms[parseInt(k.substring(0,3))-1],e.atoms[parseInt(k.substring(3,
6))-1],m);switch(l){case 3:k.stereo=r.Bond.STEREO_AMBIGUOUS;break;case 1:k.stereo=r.Bond.STEREO_PROTRUDING;break;case 6:k.stereo=r.Bond.STEREO_RECESSED}e.bonds[d]=k}return e};e.write=function(b){let d=[];d.push("Molecule from ChemDoodle Web Components\n\nhttp://www.ichemlabs.com\n");d.push(this.fit(b.atoms.length.toString(),3));d.push(this.fit(b.bonds.length.toString(),3));d.push("  0  0  0  0            999 V2000\n");var e=b.getCenter();for(let h=0,k=b.atoms.length;h<k;h++){var a=b.atoms[h];let m=
" 0";if(-1!==a.mass&&q[a.label]){var g=a.mass-q[a.label].mass;5>g&&-4<g&&(m=(-1<g?" ":"")+g)}g="  0";if(0!==a.charge)switch(a.charge){case 3:g="  1";break;case 2:g="  2";break;case 1:g="  3";break;case -1:g="  5";break;case -2:g="  6";break;case -3:g="  7"}d.push(this.fit(((a.x-e.x)/f.DEFAULT_STYLES.bondLength_2D).toFixed(4),10));d.push(this.fit((-(a.y-e.y)/f.DEFAULT_STYLES.bondLength_2D).toFixed(4),10));d.push(this.fit((a.z/f.DEFAULT_STYLES.bondLength_2D).toFixed(4),10));d.push(" ");d.push(this.fit(a.label,
3,!0));d.push(m);d.push(g);d.push("  0  0  0  0\n")}for(let f=0,g=b.bonds.length;f<g;f++){a=b.bonds[f];e=0;a.stereo===r.Bond.STEREO_AMBIGUOUS?e=3:a.stereo===r.Bond.STEREO_PROTRUDING?e=1:a.stereo===r.Bond.STEREO_RECESSED&&(e=6);d.push(this.fit((b.atoms.indexOf(a.a1)+1).toString(),3));d.push(this.fit((b.atoms.indexOf(a.a2)+1).toString(),3));a=a.bondOrder;if(1.5==a)a=4;else if(3<a||0!=a%1)a=1;d.push(this.fit(a.toString(),3));d.push("  ");d.push(e);d.push("  0  0  0\n")}d.push("M  END");return d.join("")};
let k=new n.MOLInterpreter;f.readMOL=function(b,d){return k.read(b,d)};f.writeMOL=function(b){return k.write(b)}})(ChemDoodle,ChemDoodle.ELEMENT,ChemDoodle.io,ChemDoodle.structures);
(function(f,q,n,r,e,k,b){function d(a,b,d,e,f){for(let g=0,h=b.length;g<h;g++){let h=b[g];if(h.id===d&&e>=h.start&&e<=h.end){f?a.helix=!0:a.sheet=!0;e===h.end&&(a.arrow=!0);break}}}q.PDBInterpreter=function(){};b=q.PDBInterpreter.prototype=new q._Interpreter;b.calculateRibbonDistances=!1;b.deduceResidueBonds=!1;b.read=function(a,b){let g=new n.Molecule;g.chains=[];if(!a)return g;var h=a.split("\n");b||(b=1);var m=[];let q=[];let u=[];a=[];let w=[];for(let f=0,l=h.length;f<l;f++){var z=h[f];if(z.startsWith("HELIX"))m.push({id:z.substring(19,
20),start:parseInt(z.substring(21,25)),end:parseInt(z.substring(33,37))});else if(z.startsWith("SHEET"))q.push({id:z.substring(21,22),start:parseInt(z.substring(22,26)),end:parseInt(z.substring(33,37))});else if(z.startsWith("ATOM")){var y=z.substring(16,17);if(" "===y||"A"===y){y=e(z.substring(76,78));if(0===y.length){var c=e(z.substring(12,14));"HD"===c?y="H":0<c.length&&(y=1<c.length?c.charAt(0)+c.substring(1).toLowerCase():c)}y=new n.Atom(y,parseFloat(z.substring(30,38))*b,parseFloat(z.substring(38,
46))*b,parseFloat(z.substring(46,54))*b);y.hetatm=!1;a.push(y);c=parseInt(z.substring(22,26));if(0===u.length)for(var p=0;3>p;p++){var A=new n.Residue(-1);A.cp1=y;A.cp2=y;u.push(A)}u[u.length-1].resSeq!==c&&(p=new n.Residue(c),p.name=e(z.substring(17,20)),3===p.name.length?p.name=p.name.substring(0,1)+p.name.substring(1).toLowerCase():2===p.name.length&&"D"===p.name.charAt(0)&&(p.name=p.name.substring(1)),u.push(p),A=z.substring(21,22),d(p,m,A,c,!0),d(p,q,A,c,!1));z=e(z.substring(12,16));c=u[u.length-
1];if("CA"===z||"P"===z||"O5'"===z)c.cp1||(c.cp1=y);else if("N3"===z&&("C"===c.name||"U"===c.name||"T"===c.name)||"N1"===z&&("A"===c.name||"G"===c.name))c.cp3=y;else if("C2"===z)c.cp4=y;else if("C4"===z&&("C"===c.name||"U"===c.name||"T"===c.name)||"C6"===z&&("A"===c.name||"G"===c.name))c.cp5=y;else if("O"===z||"C6"===z&&("C"===c.name||"U"===c.name||"T"===c.name)||"N9"===z){if(!u[u.length-1].cp2){if("C6"===z||"N9"===z)var C=y;c.cp2=y}}else"C"===z&&(C=y)}}else if(z.startsWith("HETATM"))y=e(z.substring(76,
78)),0===y.length&&(y=e(z.substring(12,16))),1<y.length&&(y=y.substring(0,1)+y.substring(1).toLowerCase()),y=new n.Atom(y,parseFloat(z.substring(30,38))*b,parseFloat(z.substring(38,46))*b,parseFloat(z.substring(46,54))*b),y.hetatm=!0,"HOH"===e(z.substring(17,20))&&(y.isWater=!0),g.atoms.push(y),w[parseInt(e(z.substring(6,11)))]=y;else if(z.startsWith("CONECT")){if(y=parseInt(e(z.substring(6,11))),w[y])for(y=w[y],c=0;4>c;c++)if(p=e(z.substring(11+5*c,16+5*c)),0!==p.length&&(p=parseInt(p),w[p])){p=
w[p];A=!1;for(let a=0,b=g.bonds.length;a<b;a++){let b=g.bonds[a];if(b.a1===y&&b.a2===p||b.a1===p&&b.a2===y){A=!0;break}}A||g.bonds.push(new n.Bond(y,p))}}else if(z.startsWith("TER"))this.endChain(g,u,C,a),u=[];else if(z.startsWith("ENDMDL"))break}this.endChain(g,u,C,a);0===g.bonds.size&&(new f.informatics.BondDeducer).deduceCovalentBonds(g,b);if(this.deduceResidueBonds)for(let c=0,d=a.length;c<d;c++)for(b=k.min(d,c+20),C=c+1;C<b;C++)h=a[c],m=a[C],h.distance3D(m)<1.1*(r[h.label].covalentRadius+r[m.label].covalentRadius)&&
g.bonds.push(new n.Bond(h,m,1));g.atoms=g.atoms.concat(a);this.calculateRibbonDistances&&this.calculateDistances(g,a);return g};b.endChain=function(a,b,d,e){if(0<b.length){var f=b[b.length-1];f.cp1||(f.cp1=e[e.length-2]);f.cp2||(f.cp2=e[e.length-1]);for(e=0;4>e;e++)f=new n.Residue(-1),f.cp1=d,f.cp2=b[b.length-1].cp2,b.push(f);a.chains.push(b)}};b.calculateDistances=function(a,b){let d=[];for(let b=0,e=a.atoms.length;b<e;b++){let e=a.atoms[b];e.hetatm&&(e.isWater||d.push(e))}for(let e=0,f=b.length;e<
f;e++)if(a=b[e],a.closestDistance=Number.POSITIVE_INFINITY,0===d.length)a.closestDistance=0;else for(let b=0,e=d.length;b<e;b++)a.closestDistance=Math.min(a.closestDistance,a.distance3D(d[b]))};let h=new q.PDBInterpreter;f.readPDB=function(a,b){return h.read(a,b)}})(ChemDoodle,ChemDoodle.io,ChemDoodle.structures,ChemDoodle.ELEMENT,ChemDoodle.lib.jQuery.trim,Math);
(function(f,q,n,r,e){let k={"@":0,A:1,B:2,C:3,D:4,E:5,F:6,G:7,H:8,I:9,a:-1,b:-2,c:-3,d:-4,e:-5,f:-6,g:-7,h:-8,i:-9},b={"%":0,J:1,K:2,L:3,M:4,N:5,O:6,P:7,Q:8,R:9,j:-1,k:-2,l:-3,m:-4,n:-5,o:-6,p:-7,q:-8,r:-9},d={S:1,T:2,U:3,V:4,W:5,X:6,Y:7,Z:8,s:9};q.JCAMPInterpreter=function(){};r=q.JCAMPInterpreter.prototype=new q._Interpreter;r.convertHZ2PPM=!1;r.read=function(a){this.isBreak=function(a){return k[a]!==e||b[a]!==e||d[a]!==e||" "===a||"-"===a||"+"===a};this.getValue=function(a,c){let d=a.charAt(0);
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parseFloat(D.substring(10).trim());else if(D.startsWith("##YFACTOR\x3d"))z=parseFloat(D.substring(10).trim());else if(D.startsWith("##DELTAX\x3d"))parseFloat(D.substring(9).trim());else if(D.startsWith("##.OBSERVE FREQUENCY\x3d"))this.convertHZ2PPM&&(y=parseFloat(D.substring(21).trim()));else if(D.startsWith("##.SHIFT REFERENCE\x3d"))this.convertHZ2PPM&&(p=D.substring(19).split(","),c=parseInt(p[2].trim()),p=parseFloat(p[3].trim()));else if(D.startsWith("##XYDATA\x3d")){C||(y=1);B=A=!1;D=D.split("\n");
var E=(v-m)/(u-1),K=m-E,G=q,J=0;let a;for(let c=1,g=D.length;c<g;c++){var H=[];K=D[c].trim();G=[];for(let a=0,b=K.length;a<b;a++)this.isBreak(K.charAt(a))?(0<G.length&&(1!==G.length||" "!==G[0])&&H.push(G.join("")),G=[K.charAt(a)]):G.push(K.charAt(a));H.push(G.join(""));K=parseFloat(H[0])*r-E;for(let c=1,g=H.length;c<g;c++)if(G=H[c],d[G.charAt(0)]!==e){let b=parseInt(d[G.charAt(0)]+G.substring(1))-1;for(let c=0;c<b;c++)K+=E,J=this.getValue(a,J),G=J*z,f.data[f.data.length-1]=new n.Point(K/y,G)}else k[G.charAt(0)]!==
e&&B?G=this.getValue(G,J)*z:(B=b[G.charAt(0)]!==e,a=G,K+=E,J=this.getValue(G,J),G=J*z,f.data.push(new n.Point(K/y,G)))}if(-1!==c){B=p-f.data[c-1].x;for(let a=0,b=f.data.length;a<b;a++)f.data[a].x+=B}}else if(D.startsWith("##PEAK TABLE\x3d")){A=!1;f.continuous=!1;B=D.split("\n");D=/[\s,]+/;for(let a=1,b=B.length;a<b;a++){E=B[a].split(D);for(let a=0,b=E.length;a+1<b;a+=2)f.data.push(new n.Point(parseFloat(E[a].trim()),parseFloat(E[a+1].trim())))}}else if(D.startsWith("##ATOMLIST\x3d")){f.molecule=new n.Molecule;
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1],J.x=parseInt(E[1]),J.y=parseInt(E[2]),4==E.length&&(J.z=parseInt(E[3]));f.molecule.scaleToAverageBondLength(20)}else if(D.startsWith("##PEAK ASSIGNMENTS\x3d")){B=D.split("\n");D=/[\s,()<>]+/;f.assignments=[];for(let a=1,b=B.length;a<b;a++){H=B[a].split(D);E=parseFloat(H[1]);J=parseFloat(H[2]);H=f.molecule.atoms[parseInt(H[3])-1];K=!1;for(let a=0,b=f.assignments.length;a<b;a++)if(G=f.assignments[a],G.x===E){G.as.push(H);H.assigned=G;K=!0;break}K||(E={x:E,y:J,as:[H]},H.assigned=E,f.assignments.push(E))}}}else B=
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e;d++)this.molecules[0].atoms[d].drawDecorations(a,b)};let h=new f.ObserverCanvas(a+"_spectrum",400,200);h.styles.plots_showYAxis=!1;h.styles.plots_flipXAxis=!0;h.mouseout=function(a){if(this.spectrum&&this.spectrum.assignments){for(let a=0,b=g.molecules[0].atoms.length;a<b;a++)g.molecules[0].atoms[a].isHover=!1;this.spectrum.hovered=e;g.repaint();this.repaint()}};h.touchend=h.mouseout;h.mousemove=function(a){if(this.spectrum&&this.spectrum.assignments){let b=e;for(let a=0,b=g.molecules[0].atoms.length;a<
b;a++)g.molecules[0].atoms[a].isHover=!1;this.spectrum.hovered=e;for(let d=0,f=this.spectrum.assignments.length;d<f;d++){let f=this.spectrum.assignments[d];if(b===e||Math.abs(this.spectrum.getTransformedX(f.x,this.styles,this.spectrum.memory.width,this.spectrum.memory.offsetLeft)-a.p.x)<Math.abs(this.spectrum.getTransformedX(b.x,this.styles,this.spectrum.memory.width,this.spectrum.memory.offsetLeft)-a.p.x))b=f}if(20>Math.abs(this.spectrum.getTransformedX(b.x,this.styles,this.spectrum.memory.width,
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this.spectrum.memory.height-this.spectrum.memory.offsetBottom),a.lineTo(b,this.spectrum.getTransformedY(this.spectrum.hovered.y,h.styles,this.spectrum.memory.height,this.spectrum.memory.offsetBottom,this.spectrum.memory.offsetTop)),a.stroke(),a.restore())}};d&&(h.loadSpectrum(d),d.molecule&&g.loadMolecule(d.molecule));return[g,h]};let h=new q.JCAMPInterpreter;h.convertHZ2PPM=!0;f.readJCAMP=function(a){return h.read(a)}})(ChemDoodle,ChemDoodle.io,ChemDoodle.structures,ChemDoodle.lib.jQuery);
(function(f,q,n,r,e,k,b){q.JSONInterpreter=function(){};let d=q.JSONInterpreter.prototype;d.contentTo=function(a,d){a||(a=[]);d||(d=[]);var e=0,f=0;for(let b=0,d=a.length;b<d;b++){let d=a[b];for(let a=0,b=d.atoms.length;a<b;a++)d.atoms[a].tmpid="a"+e++;for(let a=0,b=d.bonds.length;a<b;a++)d.bonds[a].tmpid="b"+f++}e=0;for(let a=0,b=d.length;a<b;a++)d[a].tmpid="s"+e++;e={};if(a&&0<a.length){e.m=[];for(let b=0,d=a.length;b<d;b++)e.m.push(this.molTo(a[b]))}if(d&&0<d.length){e.s=[];for(let a=0,b=d.length;a<
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a.as,"elements"),d(b,a["@"],"chirality"),d(b,a.A,"aromatic"),d(b,a.C,"charge",!0),d(b,a.H,"hydrogens",!0),d(b,a.R,"ringCount",!0),d(b,a.S,"saturation"),d(b,a.X,"connectivity",!0),d(b,a.x,"connectivityNoH",!0)):(d(b,a.bs,"orders"),d(b,a["@"],"stereo"),d(b,a.A,"aromatic"),d(b,a.R,"ringCount",!0));return b};d.molFrom=function(a){let d=new n.Molecule;for(let g=0,h=a.a.length;g<h;g++){var e=a.a[g],f=new n.Atom(e.l?e.l:"C",e.x,e.y);e.i&&(f.tmpid=e.i);e.z&&(f.z=e.z);e.c&&(f.charge=e.c);e.m&&(f.mass=e.m);
e.h&&(f.implicitH=e.h);e.r&&(f.numRadical=e.r);e.p&&(f.numLonePair=e.p);e.q&&(f.query=this.queryFrom(e.q));e.p_h!==b&&(f.hetatm=e.p_h);e.p_w!==b&&(f.isWater=e.p_w);e.p_d!==b&&(f.closestDistance=e.p_d);d.atoms.push(f)}if(a.b)for(let g=0,h=a.b.length;g<h;g++)e=a.b[g],f=new n.Bond(d.atoms[e.b],d.atoms[e.e],e.o===b?1:e.o),e.i&&(f.tmpid=e.i),e.s&&(f.stereo=e.s),e.q&&(f.query=this.queryFrom(e.q)),d.bonds.push(f);return d};d.shapeTo=function(a){let b={};a.tmpid&&(b.i=a.tmpid);if(a instanceof r.Line)b.t=
"Line",b.x1=a.p1.x,b.y1=a.p1.y,b.x2=a.p2.x,b.y2=a.p2.y,b.a=a.arrowType;else if(a instanceof r.Pusher)b.t="Pusher",b.o1=a.o1.tmpid,b.o2=a.o2.tmpid,1!==a.numElectron&&(b.e=a.numElectron);else if(a instanceof r.AtomMapping)b.t="AtomMapping",b.a1=a.o1.tmpid,b.a2=a.o2.tmpid;else if(a instanceof r.Bracket)b.t="Bracket",b.x1=a.p1.x,b.y1=a.p1.y,b.x2=a.p2.x,b.y2=a.p2.y,0!==a.charge&&(b.c=a.charge),0!==a.mult&&(b.m=a.mult),0!==a.repeat&&(b.r=a.repeat);else if(a instanceof r.DynamicBracket)b.t="DynamicBracket",
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else if(a instanceof e.Torsion)b.t="Torsion",b.a1=a.a1.tmpid,b.a2=a.a2.tmpid,b.a3=a.a3.tmpid,b.a4=a.a4.tmpid;else if(a instanceof e._Surface){b.t="Surface";b.a=[];for(let d=0,e=a.atoms.length;d<e;d++)b.a.push(a.atoms[d].tmpid);a instanceof e.VDWSurface||(b.p=a.probeRadius);b.r=a.resolution;var d="vdw";a instanceof e.SASSurface?d="sas":e.SESSurface&&a instanceof e.SESSurface&&(d="ses");b.f=d}else if(a instanceof e.UnitCell)for(d in b.t="UnitCell",a.unitCell)b[d]=a.unitCell[d];return b};d.shapeFrom=
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a.t){f=new r.VAP(a.x,a.y);a.o&&(f.bondType=a.o);for(let b=0,e=d.length;b<e;b++){g=d[b];for(let b=0,d=g.atoms.length;b<d;b++)if(h=g.atoms[b],h.tmpid===a.s)f.substituent=h;else for(let b=0,d=a.a.length;b<d;b++)h.tmpid===a.a[b]&&f.attachments.push(h)}}else if("Distance"===a.t){let b,h;for(let e=0,m=d.length;e<m;e++){f=d[e];for(let c=0,d=f.atoms.length;c<d;c++)g=f.atoms[c],g.tmpid===a.a1?b=g:g.tmpid===a.a2&&(h=g)}f=new e.Distance(b,h,a.n,a.o)}else if("Angle"===a.t){let b,h,m;for(let e=0,c=d.length;e<
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f.readXYZ=function(b){return d.read(b)}})(ChemDoodle,ChemDoodle.ELEMENT,ChemDoodle.SYMBOLS,ChemDoodle.io,ChemDoodle.structures,ChemDoodle.lib.jQuery.trim);
ChemDoodle.monitor=function(f,q,n,r){let e={};e.CANVAS_DRAGGING=r;e.CANVAS_OVER=r;e.ALT=!1;e.SHIFT=!1;e.META=!1;f.supports_touch()||q(n).ready(function(){q(n).mousemove(function(f){e.CANVAS_DRAGGING&&e.CANVAS_DRAGGING.drag&&(e.CANVAS_DRAGGING.prehandleEvent(f),e.CANVAS_DRAGGING.drag(f))});q(n).mouseup(function(f){e.CANVAS_DRAGGING&&e.CANVAS_DRAGGING!==e.CANVAS_OVER&&e.CANVAS_DRAGGING.mouseup&&(e.CANVAS_DRAGGING.prehandleEvent(f),e.CANVAS_DRAGGING.mouseup(f));e.CANVAS_DRAGGING=r});q(n).keydown(function(f){e.SHIFT=
f.shiftKey;e.ALT=f.altKey;e.META=f.metaKey||f.ctrlKey;let b=e.CANVAS_OVER;e.CANVAS_DRAGGING&&(b=e.CANVAS_DRAGGING);b&&b.keydown&&(b.prehandleEvent(f),b.keydown(f))});q(n).keypress(function(f){let b=e.CANVAS_OVER;e.CANVAS_DRAGGING&&(b=e.CANVAS_DRAGGING);b&&b.keypress&&(b.prehandleEvent(f),b.keypress(f))});q(n).keyup(function(f){e.SHIFT=f.shiftKey;e.ALT=f.altKey;e.META=f.metaKey||f.ctrlKey;let b=e.CANVAS_OVER;e.CANVAS_DRAGGING&&(b=e.CANVAS_DRAGGING);b&&b.keyup&&(b.prehandleEvent(f),b.keyup(f))})});
return e}(ChemDoodle.featureDetection,ChemDoodle.lib.jQuery,document);
(function(f,q,n,r,e,k,b,d,h,a,g){f._Canvas=function(){};let l=f._Canvas.prototype;l.molecules=g;l.shapes=g;l.emptyMessage=g;l.image=g;l.repaint=function(){if(!this.test){var a=d.getElementById(this.id);if(a.getContext){let b=a.getContext("2d");1!==this.pixelRatio&&a.width===this.width&&(a.width=this.width*this.pixelRatio,a.height=this.height*this.pixelRatio,b.scale(this.pixelRatio,this.pixelRatio));if(this.image)b.drawImage(this.image,0,0);else{let d=this.styles.backgroundColor?this.styles.backgroundColor:
"transparent";b.clearRect(0,0,this.width,this.height);this.bgCache!==d&&(a.style.backgroundColor=d,this.bgCache=a.style.backgroundColor);"transparent"!==d&&(b.fillStyle=d,b.fillRect(0,0,this.width,this.height))}if(this.innerRepaint)this.innerRepaint(b);else if(0!==this.molecules.length||0!==this.shapes.length){b.save();b.translate(this.width/2,this.height/2);b.rotate(this.styles.rotateAngle);b.scale(this.styles.scale,this.styles.scale);b.translate(-this.width/2,-this.height/2);for(let a=0,d=this.molecules.length;a<
d;a++)this.molecules[a].check(!0),this.molecules[a].draw(b,this.styles);this.checksOnAction&&this.checksOnAction(!0);for(let a=0,d=this.shapes.length;a<d;a++)this.shapes[a].draw(b,this.styles);b.restore()}else this.emptyMessage&&(b.fillStyle="#737683",b.textAlign="center",b.textBaseline="middle",b.font="18px Helvetica, Verdana, Arial, Sans-serif",b.fillText(this.emptyMessage,this.width/2,this.height/2));this.drawChildExtras&&this.drawChildExtras(b,this.styles)}}};l.resize=function(a,b){let d=k("#"+
this.id);d.attr({width:a,height:b});d.css("width",a);d.css("height",b);this.width=a;this.height=b;if(f._Canvas3D&&this instanceof f._Canvas3D)1!==this.pixelRatio&&(a*=this.pixelRatio,b*=this.pixelRatio,this.gl.canvas.width=a,this.gl.canvas.height=b),this.gl.viewport(0,0,a,b),this.afterLoadContent();else if(0<this.molecules.length){this.center();for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].check()}this.repaint()};l.setBackgroundImage=function(a){this.image=new Image;let b=this;this.image.onload=
function(){b.repaint()};this.image.src=a};l.loadMolecule=function(a){this.clear();this.molecules.push(a);for(let b=0;2>b;b++)this.center(),f._Canvas3D&&this instanceof f._Canvas3D||a.check(),this.afterLoadContent&&this.afterLoadContent(),this.repaint()};l.loadContent=function(a,b){this.molecules=a?a:[];this.shapes=b?b:[];for(a=0;2>a;a++){this.center();if(!(f._Canvas3D&&this instanceof f._Canvas3D))for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].check();this.afterLoadContent&&this.afterLoadContent();
this.repaint()}};l.addMolecule=function(a){this.molecules.push(a);f._Canvas3D&&this instanceof f._Canvas3D||a.check();this.repaint()};l.removeMolecule=function(a){this.molecules=k.grep(this.molecules,function(b){return b!==a});this.repaint()};l.getMolecule=function(){return 0<this.molecules.length?this.molecules[0]:g};l.getMolecules=function(){return this.molecules};l.addShape=function(a){this.shapes.push(a);this.repaint()};l.removeShape=function(a){this.shapes=k.grep(this.shapes,function(b){return b!==
a});this.repaint()};l.getShapes=function(){return this.shapes};l.clear=function(){this.molecules=[];this.shapes=[];this.styles.scale=1;this.repaint()};l.center=function(){var a=this.getContentBounds(),d=new e.Point((this.width-a.minX-a.maxX)/2,(this.height-a.minY-a.maxY)/2);for(let a=0,b=this.molecules.length;a<b;a++){var f=this.molecules[a];for(let a=0,b=f.atoms.length;a<b;a++)f.atoms[a].add(d)}for(let a=0,b=this.shapes.length;a<b;a++){f=this.shapes[a].getPoints();for(let a=0,b=f.length;a<b;a++)f[a].add(d)}this.styles.scale=
1;d=a.maxX-a.minX;a=a.maxY-a.minY;if(d>this.width-20||a>this.height-20)this.styles.scale=.85*b.min(this.width/d,this.height/a)};l.bondExists=function(a,b){for(let d=0,e=this.molecules.length;d<e;d++){let e=this.molecules[d];for(let d=0,f=e.bonds.length;d<f;d++){let c=e.bonds[d];if(c.contains(a)&&c.contains(b))return!0}}return!1};l.getBond=function(a,b){for(let d=0,e=this.molecules.length;d<e;d++){let e=this.molecules[d];for(let d=0,f=e.bonds.length;d<f;d++){let c=e.bonds[d];if(c.contains(a)&&c.contains(b))return c}}return g};
l.getMoleculeByAtom=function(a){for(let b=0,d=this.molecules.length;b<d;b++){let d=this.molecules[b];if(-1!==d.atoms.indexOf(a))return d}return h.undefined};l.getAllAtoms=function(){let a=[];for(let b=0,d=this.molecules.length;b<d;b++)a=a.concat(this.molecules[b].atoms);return a};l.getAllBonds=function(){let a=[];for(let b=0,d=this.molecules.length;b<d;b++)a=a.concat(this.molecules[b].bonds);return a};l.getAllPoints=function(){let a=[];for(let b=0,d=this.molecules.length;b<d;b++)a=a.concat(this.molecules[b].atoms);
for(let b=0,d=this.shapes.length;b<d;b++)a=a.concat(this.shapes[b].getPoints());return a};l.getContentBounds=function(){let a=new n.Bounds;for(let b=0,d=this.molecules.length;b<d;b++)a.expand(this.molecules[b].getBounds());for(let b=0,d=this.shapes.length;b<d;b++)a.expand(this.shapes[b].getBounds());return a};l.create=function(l,m,n){this.id=l;this.width=m;this.height=n;this.molecules=[];this.shapes=[];if(d.getElementById(l)){let a=k("#"+l);m?a.attr("width",m):this.width=parseInt(a.attr("width"));
n?a.attr("height",n):this.height=parseInt(a.attr("height"));a.attr("class","ChemDoodleWebComponent")}else if(f.featureDetection.supports_canvas_text()||-1==a.indexOf("MSIE"))d.writeln('\x3ccanvas class\x3d"ChemDoodleWebComponent" id\x3d"'+l+'" width\x3d"'+m+'" height\x3d"'+n+'" alt\x3d"ChemDoodle Web Component"\x3eThis browser does not support HTML5/Canvas.\x3c/canvas\x3e');else{d.writeln('\x3cdiv style\x3d"border: 1px solid black;" width\x3d"'+m+'" height\x3d"'+n+'"\x3ePlease install \x3ca href\x3d"http://code.google.com/chrome/chromeframe/"\x3eGoogle Chrome Frame\x3c/a\x3e, then restart Internet Explorer.\x3c/div\x3e');
return}l=k("#"+l);l.css("width",this.width);l.css("height",this.height);this.pixelRatio=h.devicePixelRatio?h.devicePixelRatio:1;this.styles=new e.Styles;let u=this;q.supports_touch()?(l.bind("touchstart",function(a){let b=(new Date).getTime();if(!q.supports_gesture()&&2===a.originalEvent.touches.length){var d=a.originalEvent.touches;let b=new e.Point(d[0].pageX,d[0].pageY);d=new e.Point(d[1].pageX,d[1].pageY);u.implementedGestureDist=b.distance(d);u.implementedGestureAngle=b.angle(d);u.gesturestart&&
(u.prehandleEvent(a),u.gesturestart(a))}u.lastTouch&&1===a.originalEvent.touches.length&&500>b-u.lastTouch?u.dbltap?(u.prehandleEvent(a),u.dbltap(a)):u.dblclick?(u.prehandleEvent(a),u.dblclick(a)):u.touchstart?(u.prehandleEvent(a),u.touchstart(a)):u.mousedown&&(u.prehandleEvent(a),u.mousedown(a)):u.touchstart?(u.prehandleEvent(a),u.touchstart(a),this.hold&&clearTimeout(this.hold),this.touchhold&&(this.hold=setTimeout(function(){u.touchhold(a)},1E3))):u.mousedown&&(u.prehandleEvent(a),u.mousedown(a));
u.lastTouch=b}),l.bind("touchmove",function(a){this.hold&&(clearTimeout(this.hold),this.hold=g);if(!q.supports_gesture()&&2===a.originalEvent.touches.length&&u.gesturechange){var d=a.originalEvent.touches,f=new e.Point(d[0].pageX,d[0].pageY),c=new e.Point(d[1].pageX,d[1].pageY);d=f.distance(c);f=f.angle(c);a.originalEvent.scale=d/u.implementedGestureDist;a.originalEvent.rotation=180*(u.implementedGestureAngle-f)/b.PI;u.prehandleEvent(a);u.gesturechange(a)}if(1<a.originalEvent.touches.length&&u.multitouchmove){f=
a.originalEvent.touches.length;u.prehandleEvent(a);d=new e.Point(-a.offset.left*f,-a.offset.top*f);for(c=0;c<f;c++)d.x+=a.originalEvent.changedTouches[c].pageX,d.y+=a.originalEvent.changedTouches[c].pageY;d.x/=f;d.y/=f;a.p=d;u.multitouchmove(a,f)}else u.touchmove?(u.prehandleEvent(a),u.touchmove(a)):u.drag&&(u.prehandleEvent(a),u.drag(a))}),l.bind("touchend",function(a){this.hold&&(clearTimeout(this.hold),this.hold=g);!q.supports_gesture()&&u.implementedGestureDist&&(u.implementedGestureDist=g,u.implementedGestureAngle=
g,u.gestureend&&(u.prehandleEvent(a),u.gestureend(a)));u.touchend?(u.prehandleEvent(a),u.touchend(a)):u.mouseup&&(u.prehandleEvent(a),u.mouseup(a));250>(new Date).getTime()-u.lastTouch&&(u.tap?(u.prehandleEvent(a),u.tap(a)):u.click&&(u.prehandleEvent(a),u.click(a)))}),l.bind("gesturestart",function(a){u.gesturestart&&(u.prehandleEvent(a),u.gesturestart(a))}),l.bind("gesturechange",function(a){u.gesturechange&&(u.prehandleEvent(a),u.gesturechange(a))}),l.bind("gestureend",function(a){u.gestureend&&
(u.prehandleEvent(a),u.gestureend(a))})):(l.click(function(a){switch(a.which){case 1:u.click&&(u.prehandleEvent(a),u.click(a));break;case 2:u.middleclick&&(u.prehandleEvent(a),u.middleclick(a));break;case 3:u.rightclick&&(u.prehandleEvent(a),u.rightclick(a))}}),l.dblclick(function(a){u.dblclick&&(u.prehandleEvent(a),u.dblclick(a))}),l.mousedown(function(a){switch(a.which){case 1:r.CANVAS_DRAGGING=u;u.mousedown&&(u.prehandleEvent(a),u.mousedown(a));break;case 2:u.middlemousedown&&(u.prehandleEvent(a),
u.middlemousedown(a));break;case 3:u.rightmousedown&&(u.prehandleEvent(a),u.rightmousedown(a))}}),l.mousemove(function(a){!r.CANVAS_DRAGGING&&u.mousemove&&(u.prehandleEvent(a),u.mousemove(a))}),l.mouseout(function(a){r.CANVAS_OVER=g;u.mouseout&&(u.prehandleEvent(a),u.mouseout(a))}),l.mouseover(function(a){r.CANVAS_OVER=u;u.mouseover&&(u.prehandleEvent(a),u.mouseover(a))}),l.mouseup(function(a){switch(a.which){case 1:u.mouseup&&(u.prehandleEvent(a),u.mouseup(a));break;case 2:u.middlemouseup&&(u.prehandleEvent(a),
u.middlemouseup(a));break;case 3:u.rightmouseup&&(u.prehandleEvent(a),u.rightmouseup(a))}}),l.mousewheel(function(a,b){u.mousewheel&&(u.prehandleEvent(a),u.mousewheel(a,b))}));this.subCreate&&this.subCreate()};l.prehandleEvent=function(a){a.originalEvent.changedTouches&&(a.pageX=a.originalEvent.changedTouches[0].pageX,a.pageY=a.originalEvent.changedTouches[0].pageY);this.doEventDefault||(a.preventDefault(),a.returnValue=!1);a.offset=k("#"+this.id).offset();a.p=new e.Point(a.pageX-a.offset.left,a.pageY-
a.offset.top)}})(ChemDoodle,ChemDoodle.featureDetection,ChemDoodle.math,ChemDoodle.monitor,ChemDoodle.structures,ChemDoodle.lib.jQuery,Math,document,window,navigator.userAgent);
(function(f,q,n){f._AnimatorCanvas=function(f,e,k){f&&this.create(f,e,k)};f=f._AnimatorCanvas.prototype=new f._Canvas;f.timeout=33;f.startAnimation=function(){this.stopAnimation();this.lastTime=(new Date).getTime();let f=this;this.nextFrame&&(this.handle=q.requestInterval(function(){let e=(new Date).getTime();f.nextFrame(e-f.lastTime);f.repaint();f.lastTime=e},this.timeout))};f.stopAnimation=function(){this.handle&&(q.clearRequestInterval(this.handle),this.handle=n)};f.isRunning=function(){return this.handle!==
n}})(ChemDoodle,ChemDoodle.animations);
(function(f,q,n){f.FileCanvas=function(f,e,k,b){f&&this.create(f,e,k);q.writeln('\x3cbr\x3e\x3cform name\x3d"FileForm" enctype\x3d"multipart/form-data" method\x3d"POST" action\x3d"'+b+'" target\x3d"HiddenFileFrame"\x3e\x3cinput type\x3d"file" name\x3d"f" /\x3e\x3cinput type\x3d"submit" name\x3d"submitbutton" value\x3d"Show File" /\x3e\x3c/form\x3e\x3ciframe id\x3d"HFF-'+f+'" name\x3d"HiddenFileFrame" height\x3d"0" width\x3d"0" style\x3d"display:none;" onLoad\x3d"GetMolFromFrame(\'HFF-'+f+"', "+f+
')"\x3e\x3c/iframe\x3e');this.emptyMessage="Click below to load file";this.repaint()};f.FileCanvas.prototype=new f._Canvas})(ChemDoodle,document);
(function(f,q){f.HyperlinkCanvas=function(f,q,e,k,b,d){f&&this.create(f,q,e);this.urlOrFunction=k;this.color=b?b:"blue";this.size=d?d:2};f=f.HyperlinkCanvas.prototype=new f._Canvas;f.openInNewWindow=!0;f.hoverImage=q;f.drawChildExtras=function(f){this.e&&(this.hoverImage?f.drawImage(this.hoverImage,0,0):(f.strokeStyle=this.color,f.lineWidth=2*this.size,f.strokeRect(0,0,this.width,this.height)))};f.setHoverImage=function(f){this.hoverImage=new Image;this.hoverImage.src=f};f.click=function(f){this.e=
q;this.repaint();this.urlOrFunction instanceof Function?this.urlOrFunction():this.openInNewWindow?window.open(this.urlOrFunction):location.href=this.urlOrFunction};f.mouseout=function(f){this.e=q;this.repaint()};f.mouseover=function(f){this.e=f;this.repaint()}})(ChemDoodle);
(function(f,q,n,r,e){f.MolGrabberCanvas=function(e,b,d){e&&this.create(e,b,d);b=[];b.push('\x3cbr\x3e\x3cinput type\x3d"text" id\x3d"');b.push(e);b.push('_query" size\x3d"32" value\x3d"" /\x3e');b.push(this.getInputFields());r.getElementById(e);n("#"+e).after(b.join(""));let f=this;n("#"+e+"_submit").click(function(){f.search()});n("#"+e+"_query").keypress(function(a){13===a.which&&f.search()});this.emptyMessage="Enter search term below";this.repaint()};f=f.MolGrabberCanvas.prototype=new f._Canvas;
f.setSearchTerm=function(e){n("#"+this.id+"_query").val(e);this.search()};f.getInputFields=function(){let e=[];e.push("\x3cbr\x3e\x3cnobr\x3e");e.push('\x3cselect id\x3d"');e.push(this.id);e.push('_select"\x3e');e.push('\x3coption value\x3d"chemexper"\x3eChemExper');e.push('\x3coption value\x3d"chemspider"\x3eChemSpider');e.push('\x3coption value\x3d"pubchem" selected\x3ePubChem');e.push("\x3c/select\x3e");e.push('\x3cbutton type\x3d"button" id\x3d"');e.push(this.id);e.push('_submit"\x3eShow Molecule\x3c/button\x3e');
e.push("\x3c/nobr\x3e");return e.join("")};f.search=function(){this.emptyMessage="Searching...";this.clear();let e=this;q.getMoleculeFromDatabase(n("#"+this.id+"_query").val(),{database:n("#"+this.id+"_select").val()},function(b){e.loadMolecule(b)})}})(ChemDoodle,ChemDoodle.iChemLabs,ChemDoodle.lib.jQuery,document);
(function(f,q,n,r){let e=[],k=[1,0,0],b=[0,1,0],d=[0,0,1];f.RotatorCanvas=function(b,a,d,e){b&&this.create(b,a,d);this.rotate3D=e};f=f.RotatorCanvas.prototype=new f._AnimatorCanvas;q=q.PI/15;f.xIncrement=q;f.yIncrement=q;f.zIncrement=q;f.nextFrame=function(f){if(0===this.molecules.length&&0===this.shapes.length)this.stopAnimation();else if(f/=1E3,this.rotate3D){n.identity(e);n.rotate(e,this.xIncrement*f,k);n.rotate(e,this.yIncrement*f,b);n.rotate(e,this.zIncrement*f,d);for(let b=0,d=this.molecules.length;b<
d;b++){f=this.molecules[b];for(let b=0,d=f.atoms.length;b<d;b++){var a=f.atoms[b],g=[a.x-this.width/2,a.y-this.height/2,a.z];n.multiplyVec3(e,g);a.x=g[0]+this.width/2;a.y=g[1]+this.height/2;a.z=g[2]}for(let a=0,b=f.rings.length;a<b;a++)f.rings[a].center=f.rings[a].getCenter();this.styles.atoms_display&&this.styles.atoms_circles_2D&&f.sortAtomsByZ();this.styles.bonds_display&&this.styles.bonds_clearOverlaps_2D&&f.sortBondsByZ()}for(let b=0,d=this.shapes.length;b<d;b++){f=this.shapes[b].getPoints();
for(let b=0,d=f.length;b<d;b++)a=f[b],g=[a.x-this.width/2,a.y-this.height/2,0],n.multiplyVec3(e,g),a.x=g[0]+this.width/2,a.y=g[1]+this.height/2}}else this.styles.rotateAngle+=this.zIncrement*f};f.dblclick=function(b){this.isRunning()?this.stopAnimation():this.startAnimation()}})(ChemDoodle,Math,ChemDoodle.lib.mat4);
(function(f,q,n,r){f.SlideshowCanvas=function(e,f,b){e&&this.create(e,f,b)};f=f.SlideshowCanvas.prototype=new f._AnimatorCanvas;f.frames=[];f.curIndex=0;f.timeout=5E3;f.alpha=0;f.innerHandle=r;f.phase=0;f.drawChildExtras=function(e){let f=n.getRGB(this.styles.backgroundColor,255);e.fillStyle="rgba("+f[0]+", "+f[1]+", "+f[2]+", "+this.alpha+")";e.fillRect(0,0,this.width,this.height)};f.nextFrame=function(e){if(0===this.frames.length)this.stopAnimation();else{this.phase=0;var f=this,b=1;this.innerHandle=
setInterval(function(){f.alpha=b/15;f.repaint();15===b&&f.breakInnerHandle();b++},33)}};f.breakInnerHandle=function(){this.innerHandle&&(clearInterval(this.innerHandle),this.innerHandle=r);if(0===this.phase){this.curIndex++;this.curIndex>this.frames.length-1&&(this.curIndex=0);this.alpha=1;let e=this.frames[this.curIndex];this.loadContent(e.mols,e.shapes);this.phase=1;let f=this,b=1;this.innerHandle=setInterval(function(){f.alpha=(15-b)/15;f.repaint();15===b&&f.breakInnerHandle();b++},33)}else 1===
this.phase&&(this.alpha=0,this.repaint())};f.addFrame=function(e,f){0===this.frames.length&&this.loadContent(e,f);this.frames.push({mols:e,shapes:f})}})(ChemDoodle,ChemDoodle.animations,ChemDoodle.math);
(function(f,q,n,r,e,k){f.TransformCanvas=function(b,d,e,a){b&&this.create(b,d,e);this.rotate3D=a};f=f.TransformCanvas.prototype=new f._Canvas;f.lastPoint=k;f.rotationMultMod=1.3;f.lastPinchScale=1;f.lastGestureRotate=0;f.mousedown=function(b){this.lastPoint=b.p};f.dblclick=function(b){this.center();this.repaint()};f.drag=function(b){if(!this.lastPoint.multi){if(q.ALT){var d=new n.Point(b.p.x,b.p.y);d.sub(this.lastPoint);for(let a=0,b=this.molecules.length;a<b;a++){var f=this.molecules[a];for(let a=
0,b=f.atoms.length;a<b;a++)f.atoms[a].add(d);f.check()}for(let a=0,b=this.shapes.length;a<b;a++){f=this.shapes[a].getPoints();for(let a=0,b=f.length;a<b;a++)f[a].add(d)}this.lastPoint=b.p}else if(!0===this.rotate3D){d=r.max(this.width/4,this.height/4);f=(b.p.x-this.lastPoint.x)/d*this.rotationMultMod;var a=-(b.p.y-this.lastPoint.y)/d*this.rotationMultMod;d=[];e.identity(d);e.rotate(d,a,[1,0,0]);e.rotate(d,f,[0,1,0]);for(let g=0,h=this.molecules.length;g<h;g++){f=this.molecules[g];for(let b=0,g=f.atoms.length;b<
g;b++){a=f.atoms[b];let g=[a.x-this.width/2,a.y-this.height/2,a.z];e.multiplyVec3(d,g);a.x=g[0]+this.width/2;a.y=g[1]+this.height/2;a.z=g[2]}for(let a=0,b=f.rings.length;a<b;a++)f.rings[a].center=f.rings[a].getCenter();this.lastPoint=b.p;this.styles.atoms_display&&this.styles.atoms_circles_2D&&f.sortAtomsByZ();this.styles.bonds_display&&this.styles.bonds_clearOverlaps_2D&&f.sortBondsByZ()}}else f=new n.Point(this.width/2,this.height/2),d=f.angle(this.lastPoint),f=f.angle(b.p),this.styles.rotateAngle-=
f-d,this.lastPoint=b.p;this.repaint()}};f.mousewheel=function(b,d){this.styles.scale+=d/50;.01>this.styles.scale&&(this.styles.scale=.01);this.repaint()};f.multitouchmove=function(b,d){if(2===d)if(this.lastPoint.multi){d=new n.Point(b.p.x,b.p.y);d.sub(this.lastPoint);for(let a=0,b=this.molecules.length;a<b;a++){var e=this.molecules[a];for(let a=0,b=e.atoms.length;a<b;a++)e.atoms[a].add(d);e.check()}for(let a=0,b=this.shapes.length;a<b;a++){e=this.shapes[a].getPoints();for(let a=0,b=e.length;a<b;a++)e[a].add(d)}this.lastPoint=
b.p;this.lastPoint.multi=!0;this.repaint()}else this.lastPoint=b.p,this.lastPoint.multi=!0};f.gesturechange=function(b){0!==b.originalEvent.scale-this.lastPinchScale&&(this.styles.scale*=b.originalEvent.scale/this.lastPinchScale,.01>this.styles.scale&&(this.styles.scale=.01),this.lastPinchScale=b.originalEvent.scale);if(0!==this.lastGestureRotate-b.originalEvent.rotation){let d=(this.lastGestureRotate-b.originalEvent.rotation)/180*r.PI,e=new n.Point(this.width/2,this.height/2);for(let a=0,b=this.molecules.length;a<
b;a++){let b=this.molecules[a];for(let a=0,f=b.atoms.length;a<f;a++){let f=b.atoms[a],g=e.distance(f),h=e.angle(f)+d;f.x=e.x+g*r.cos(h);f.y=e.y-g*r.sin(h)}b.check()}this.lastGestureRotate=b.originalEvent.rotation}this.repaint()};f.gestureend=function(b){this.lastPinchScale=1;this.lastGestureRotate=0}})(ChemDoodle,ChemDoodle.monitor,ChemDoodle.structures,Math,ChemDoodle.lib.mat4);(function(f,q){f.ViewerCanvas=function(f,q,e){f&&this.create(f,q,e)};f.ViewerCanvas.prototype=new f._Canvas})(ChemDoodle);
(function(f,q,n){f._SpectrumCanvas=function(f,e,k){f&&this.create(f,e,k)};f=f._SpectrumCanvas.prototype=new f._Canvas;f.spectrum=n;f.emptyMessage="No Spectrum Loaded or Recognized";f.loadMolecule=n;f.getMolecule=n;f.innerRepaint=function(f){this.spectrum&&0<this.spectrum.data.length?this.spectrum.draw(f,this.styles,this.width,this.height):this.emptyMessage&&(f.fillStyle="#737683",f.textAlign="center",f.textBaseline="middle",f.font="18px Helvetica, Verdana, Arial, Sans-serif",f.fillText(this.emptyMessage,
this.width/2,this.height/2))};f.loadSpectrum=function(f){this.spectrum=f;this.repaint()};f.getSpectrum=function(){return this.spectrum};f.getSpectrumCoordinates=function(f,e){return spectrum.getInternalCoordinates(f,e,this.width,this.height)}})(ChemDoodle,document);(function(f,q){f.ObserverCanvas=function(f,q,e){f&&this.create(f,q,e)};f.ObserverCanvas.prototype=new f._SpectrumCanvas})(ChemDoodle);
(function(f,q){f.OverlayCanvas=function(f,q,e){f&&this.create(f,q,e)};f=f.OverlayCanvas.prototype=new f._SpectrumCanvas;f.overlaySpectra=[];f.superRepaint=f.innerRepaint;f.innerRepaint=function(f){this.superRepaint(f);if(this.spectrum&&0<this.spectrum.data.length)for(let n=0,e=this.overlaySpectra.length;n<e;n++){let e=this.overlaySpectra[n];e&&0<e.data.length&&(e.minX=this.spectrum.minX,e.maxX=this.spectrum.maxX,e.drawPlot(f,this.styles,this.width,this.height,this.spectrum.memory.offsetTop,this.spectrum.memory.offsetLeft,
this.spectrum.memory.offsetBottom))}};f.addSpectrum=function(f){this.spectrum?this.overlaySpectra.push(f):this.spectrum=f}})(ChemDoodle);
(function(f,q,n,r){f.PerspectiveCanvas=function(e,b,d){e&&this.create(e,b,d)};let e=f.PerspectiveCanvas.prototype=new f._SpectrumCanvas;e.dragRange=r;e.rescaleYAxisOnZoom=!0;e.lastPinchScale=1;e.mousedown=function(e){this.dragRange=new f.structures.Point(e.p.x,e.p.x)};e.mouseup=function(e){this.dragRange&&this.dragRange.x!==this.dragRange.y&&(this.dragRange.multi||(e=this.spectrum.zoom(this.dragRange.x,e.p.x,this.width,this.rescaleYAxisOnZoom),this.rescaleYAxisOnZoom&&(this.styles.scale=e)),this.dragRange=
r,this.repaint())};e.drag=function(e){this.dragRange&&(this.dragRange.multi?this.dragRange=r:(q.SHIFT&&(this.spectrum.translate(e.p.x-this.dragRange.x,this.width),this.dragRange.x=e.p.x),this.dragRange.y=e.p.x),this.repaint())};e.drawChildExtras=function(e){if(this.dragRange){var b=n.min(this.dragRange.x,this.dragRange.y);let d=n.max(this.dragRange.x,this.dragRange.y);e.strokeStyle="gray";e.lineStyle=1;e.beginPath();for(e.moveTo(b,this.height/2);b<=d;b++)5>b%10?e.lineTo(b,n.round(this.height/2)):
e.moveTo(b,n.round(this.height/2));e.stroke()}};e.mousewheel=function(e,b){this.styles.scale-=b/10;.01>this.styles.scale&&(this.styles.scale=.01);this.repaint()};e.dblclick=function(e){this.spectrum.setup();this.styles.scale=1;this.repaint()};e.multitouchmove=function(e,b){2===b&&(this.dragRange&&this.dragRange.multi?(this.spectrum.translate(e.p.x-this.dragRange.x,this.width),this.dragRange.x=e.p.x,this.dragRange.y=e.p.x,this.repaint()):(this.dragRange=new f.structures.Point(e.p.x,e.p.x),this.dragRange.multi=
!0))};e.gesturechange=function(e){this.styles.scale*=e.originalEvent.scale/this.lastPinchScale;.01>this.styles.scale&&(this.styles.scale=.01);this.lastPinchScale=e.originalEvent.scale;this.repaint()};e.gestureend=function(e){this.lastPinchScale=1}})(ChemDoodle,ChemDoodle.monitor,Math);
(function(f,q,n,r){f.SeekerCanvas=function(e,b,d,f){e&&this.create(e,b,d);this.seekType=f};let e=f.SeekerCanvas.prototype=new f._SpectrumCanvas;e.superRepaint=e.innerRepaint;e.innerRepaint=function(e){this.superRepaint(e);if(this.spectrum&&0<this.spectrum.data.length&&this.p){if(this.seekType===f.SeekerCanvas.SEEK_POINTER){var b=this.p;var d=this.spectrum.getInternalCoordinates(b.x,b.y)}else if(this.seekType===f.SeekerCanvas.SEEK_PLOT||this.seekType===f.SeekerCanvas.SEEK_PEAK){d=this.seekType===f.SeekerCanvas.SEEK_PLOT?
this.spectrum.getClosestPlotInternalCoordinates(this.p.x):this.spectrum.getClosestPeakInternalCoordinates(this.p.x);if(!d)return;b={x:this.spectrum.getTransformedX(d.x,this.styles,this.width,this.spectrum.memory.offsetLeft),y:this.spectrum.getTransformedY(d.y/100,this.styles,this.height,this.spectrum.memory.offsetBottom,this.spectrum.memory.offsetTop)}}e.fillStyle="white";e.strokeStyle=this.styles.plots_color;e.lineWidth=this.styles.plots_width;e.beginPath();e.arc(b.x,b.y,3,0,2*n.PI,!1);e.fill();
e.stroke();e.font=q.getFontString(this.styles.text_font_size,this.styles.text_font_families);e.textAlign="left";e.textBaseline="bottom";d="x:"+d.x.toFixed(3)+", y:"+d.y.toFixed(3);let h=b.x+3,a=e.measureText(d).width;h+a>this.width-2&&(h-=6+a);b=b.y;0>b-this.styles.text_font_size-2&&(b+=this.styles.text_font_size);e.fillRect(h,b-this.styles.text_font_size,a,this.styles.text_font_size);e.fillStyle="black";e.fillText(d,h,b)}};e.mouseout=function(e){this.p=r;this.repaint()};e.mousemove=function(e){this.p=
{x:e.p.x-2,y:e.p.y-3};this.repaint()};e.touchstart=function(e){this.mousemove(e)};e.touchmove=function(e){this.mousemove(e)};e.touchend=function(e){this.mouseout(e)};f.SeekerCanvas.SEEK_POINTER="pointer";f.SeekerCanvas.SEEK_PLOT="plot";f.SeekerCanvas.SEEK_PEAK="peak"})(ChemDoodle,ChemDoodle.extensions,Math);
(function(f,q,n,r,e,k,b,d,h,a,g,l,v,m){f._Canvas3D=function(a,b,d){a&&this.create(a,b,d)};a=f._Canvas3D.prototype=new f._Canvas;let x=f._Canvas.prototype;a.rotationMatrix=m;a.lastPoint=m;a.emptyMessage="WebGL is Unavailable!";a.lastPinchScale=1;a.lastGestureRotate=0;a.afterLoadContent=function(){var a=new n.Bounds;for(let b=0,c=this.molecules.length;b<c;b++)a.expand(this.molecules[b].getBounds3D());var d=g.dist([a.maxX,a.maxY,a.maxZ],[a.minX,a.minY,a.minZ])/2+1.5;Infinity===d&&(d=10);this.maxDimension=
b.max(a.maxX-a.minX,a.maxY-a.minY);a=b.min(179.9,b.max(this.styles.projectionPerspectiveVerticalFieldOfView_3D,.1));var e=a/360*b.PI,f=b.tan(e)/.8;f=d/f;let c=this.width/this.height;this.camera.fieldOfView=a;this.camera.near=f-d;this.camera.far=f+d;this.camera.aspect=c;h.translate(h.identity(this.camera.viewMatrix),[0,0,-f]);e=d/b.tan(e);this.lighting.camera.fieldOfView=a;this.lighting.camera.near=e-d;this.lighting.camera.far=e+d;this.lighting.updateView();this.setupScene()};a.renderDepthMap=function(){if(this.styles.shadow_3D&&
e.DepthShader){let a=this.gl.isEnabled(this.gl.CULL_FACE);a||this.gl.enable(this.gl.CULL_FACE);this.depthShader.useShaderProgram(this.gl);let b=this.gl.getParameter(this.gl.COLOR_CLEAR_VALUE);this.gl.clearColor(1,1,1,0);this.lightDepthMapFramebuffer.bind(this.gl,this.shadowTextureSize,this.shadowTextureSize);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.depthShader.setProjectionMatrix(this.gl,this.lighting.camera.projectionMatrix);this.depthShader.enableAttribsArray(this.gl);
for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].render(this.gl,this.styles);this.gl.flush();this.depthShader.disableAttribsArray(this.gl);this.gl.bindFramebuffer(this.gl.FRAMEBUFFER,null);this.gl.clearColor(b[0],b[1],b[2],b[3]);a||this.gl.disable(this.gl.CULL_FACE)}};a.renderExtras=function(){this.phongShader.useShaderProgram(this.gl);this.phongShader.enableAttribsArray(this.gl);var a=[];for(let b=0,d=this.shapes.length;b<d;b++){let d=this.shapes[b];d instanceof e._Surface&&(!d.styles&&
1!==this.styles.surfaces_alpha||d.styles&&1!==d.styles.surfaces_alpha)?a.push(d):d.render(this.gl,this.styles)}if(0!==a.length){this.gl.blendFunc(this.gl.SRC_ALPHA,this.gl.ONE_MINUS_SRC_ALPHA);this.gl.enable(this.gl.BLEND);this.gl.depthMask(!1);for(let b=0,d=a.length;b<d;b++)a[b].render(this.gl,this.styles);this.gl.depthMask(!0);this.gl.disable(this.gl.BLEND);this.gl.blendFuncSeparate(this.gl.SRC_ALPHA,this.gl.ONE_MINUS_SRC_ALPHA,this.gl.ONE,this.gl.ONE_MINUS_SRC_ALPHA)}this.phongShader.setShadow(this.gl,
!1);this.phongShader.setFogMode(this.gl,0);this.phongShader.setFlatColor(this.gl,!1);this.styles.compass_display&&(this.phongShader.setLightDirection(this.gl,[0,0,-1]),this.compass.render(this.gl,this.styles));this.phongShader.disableAttribsArray(this.gl);this.gl.flush();this.gl.enable(this.gl.BLEND);this.gl.depthMask(!1);this.labelShader.useShaderProgram(this.gl);this.labelShader.setMatrixUniforms(this.gl,this.gl.modelViewMatrix);this.labelShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);
this.labelShader.setDimension(this.gl,this.gl.canvas.clientWidth,this.gl.canvas.clientHeight);this.labelShader.enableAttribsArray(this.gl);this.styles.atoms_displayLabels_3D&&this.label3D.render(this.gl,this.styles,this.getMolecules());if(this.styles.measurement_displayText_3D)for(let b=0,d=this.shapes.length;b<d;b++)a=this.shapes[b],a.renderText&&a.renderText(this.gl,this.styles);this.styles.compass_display&&this.styles.compass_displayText_3D&&this.compass.renderAxis(this.gl);this.labelShader.disableAttribsArray(this.gl);
this.gl.disable(this.gl.BLEND);this.gl.depthMask(!0);this.gl.flush();this.drawChildExtras&&this.drawChildExtras(this.gl);this.gl.flush()};a.renderColor=function(){this.phongShader.useShaderProgram(this.gl);this.gl.uniform1i(this.phongShader.shadowDepthSampleUniform,0);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.bindTexture(this.gl.TEXTURE_2D,this.lightDepthMapTexture.texture);this.phongShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);this.phongShader.setShadow(this.gl,this.styles.shadow_3D);
this.phongShader.setFlatColor(this.gl,this.styles.flat_color_3D);this.phongShader.setGammaCorrection(this.gl,this.styles.gammaCorrection_3D);this.phongShader.setShadowTextureSize(this.gl,this.shadowTextureSize,this.shadowTextureSize);this.phongShader.setShadowIntensity(this.gl,this.styles.shadow_intensity_3D);this.phongShader.setFogMode(this.gl,this.styles.fog_mode_3D);this.phongShader.setFogColor(this.gl,this.fogging.colorRGB);this.phongShader.setFogStart(this.gl,this.fogging.fogStart);this.phongShader.setFogEnd(this.gl,
this.fogging.fogEnd);this.phongShader.setFogDensity(this.gl,this.fogging.density);this.phongShader.setLightProjectionMatrix(this.gl,this.lighting.camera.projectionMatrix);this.phongShader.setLightDiffuseColor(this.gl,this.lighting.diffuseRGB);this.phongShader.setLightSpecularColor(this.gl,this.lighting.specularRGB);this.phongShader.setLightDirection(this.gl,this.lighting.direction);this.phongShader.enableAttribsArray(this.gl);for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].render(this.gl,
this.styles);this.phongShader.disableAttribsArray(this.gl);this.gl.flush()};a.renderPosition=function(){this.positionShader.useShaderProgram(this.gl);this.positionShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);this.positionShader.enableAttribsArray(this.gl);for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].render(this.gl,this.styles);this.positionShader.disableAttribsArray(this.gl);this.gl.flush()};a.renderNormal=function(){this.normalShader.useShaderProgram(this.gl);
this.normalShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);this.normalShader.enableAttribsArray(this.gl);for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].render(this.gl,this.styles);this.normalShader.disableAttribsArray(this.gl);this.gl.flush()};a.renderSSAO=function(){this.ssaoShader.useShaderProgram(this.gl);this.ssaoShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);this.ssaoShader.setSampleKernel(this.gl,this.ssao.sampleKernel);this.ssaoShader.setKernelRadius(this.gl,
this.styles.ssao_kernel_radius);this.ssaoShader.setPower(this.gl,this.styles.ssao_power);this.ssaoShader.setGbufferTextureSize(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.uniform1i(this.ssaoShader.positionSampleUniform,0);this.gl.uniform1i(this.ssaoShader.normalSampleUniform,1);this.gl.uniform1i(this.ssaoShader.noiseSampleUniform,2);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.bindTexture(this.gl.TEXTURE_2D,this.positionTexture.texture);this.gl.activeTexture(this.gl.TEXTURE1);
this.gl.bindTexture(this.gl.TEXTURE_2D,this.normalTexture.texture);this.gl.activeTexture(this.gl.TEXTURE2);this.gl.bindTexture(this.gl.TEXTURE_2D,this.ssao.noiseTexture);this.gl.activeTexture(this.gl.TEXTURE0);this.ssaoShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.ssaoShader.disableAttribsArray(this.gl);this.gl.flush();this.ssaoFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT);this.ssaoBlurShader.useShaderProgram(this.gl);this.ssaoBlurShader.setGbufferTextureSize(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.uniform1i(this.ssaoBlurShader.aoSampleUniform,0);this.gl.uniform1i(this.ssaoBlurShader.depthSampleUniform,1);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.bindTexture(this.gl.TEXTURE_2D,this.imageTexture.texture);this.gl.activeTexture(this.gl.TEXTURE1);this.gl.bindTexture(this.gl.TEXTURE_2D,
this.depthTexture.texture);this.gl.activeTexture(this.gl.TEXTURE0);this.ssaoBlurShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.ssaoBlurShader.disableAttribsArray(this.gl);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.flush()};a.renderOutline=function(){this.outlineShader.useShaderProgram(this.gl);this.outlineShader.setGbufferTextureSize(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight);this.outlineShader.setNormalThreshold(this.gl,this.styles.outline_normal_threshold);this.outlineShader.setDepthThreshold(this.gl,this.styles.outline_depth_threshold);this.outlineShader.setThickness(this.gl,this.styles.outline_thickness);this.gl.uniform1i(this.outlineShader.normalSampleUniform,0);this.gl.uniform1i(this.outlineShader.depthSampleUniform,1);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.bindTexture(this.gl.TEXTURE_2D,this.normalTexture.texture);this.gl.activeTexture(this.gl.TEXTURE1);
this.gl.bindTexture(this.gl.TEXTURE_2D,this.depthTexture.texture);this.gl.activeTexture(this.gl.TEXTURE0);this.outlineShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.outlineShader.disableAttribsArray(this.gl);this.gl.flush()};a.deferredRender=function(){let a=this.gl.getParameter(this.gl.COLOR_CLEAR_VALUE);this.gl.clearColor(0,0,0,0);this.colorFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.renderColor();this.positionFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.renderPosition();this.normalFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.renderNormal();this.styles.ssao_3D&&e.SSAOShader?
(this.quadFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.gl.clear(this.gl.COLOR_BUFFER_BIT),this.renderSSAO()):(this.ssaoFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.gl.clearColor(1,1,1,1),this.gl.clear(this.gl.COLOR_BUFFER_BIT));this.outlineFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.clearColor(1,1,1,1);this.gl.clear(this.gl.COLOR_BUFFER_BIT);this.styles.outline_3D&&this.renderOutline();
this.gl.clearColor(a[0],a[1],a[2],a[3]);this.quadFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT);this.lightingShader.useShaderProgram(this.gl);this.gl.uniform1i(this.lightingShader.positionSampleUniform,0);this.gl.uniform1i(this.lightingShader.colorSampleUniform,1);this.gl.uniform1i(this.lightingShader.ssaoSampleUniform,2);this.gl.uniform1i(this.lightingShader.outlineSampleUniform,3);this.gl.activeTexture(this.gl.TEXTURE0);this.gl.bindTexture(this.gl.TEXTURE_2D,
this.positionTexture.texture);this.gl.activeTexture(this.gl.TEXTURE1);this.gl.bindTexture(this.gl.TEXTURE_2D,this.colorTexture.texture);this.gl.activeTexture(this.gl.TEXTURE2);this.gl.bindTexture(this.gl.TEXTURE_2D,this.ssaoTexture.texture);this.gl.activeTexture(this.gl.TEXTURE3);this.gl.bindTexture(this.gl.TEXTURE_2D,this.outlineTexture.texture);this.gl.activeTexture(this.gl.TEXTURE0);this.lightingShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,
0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.lightingShader.disableAttribsArray(this.gl);this.gl.flush();this.fxaaFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.gl.viewport(0,0,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.bindTexture(this.gl.TEXTURE_2D,this.imageTexture.texture);this.fxaaShader.useShaderProgram(this.gl);this.fxaaShader.setBuffersize(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight);this.fxaaShader.setAntialias(this.gl,this.styles.antialias_3D);this.fxaaShader.setEdgeThreshold(this.gl,this.styles.fxaa_edgeThreshold);this.fxaaShader.setEdgeThresholdMin(this.gl,this.styles.fxaa_edgeThresholdMin);this.fxaaShader.setSearchSteps(this.gl,this.styles.fxaa_searchSteps);this.fxaaShader.setSearchThreshold(this.gl,this.styles.fxaa_searchThreshold);this.fxaaShader.setSubpixCap(this.gl,this.styles.fxaa_subpixCap);this.fxaaShader.setSubpixTrim(this.gl,this.styles.fxaa_subpixTrim);
this.fxaaShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.fxaaShader.disableAttribsArray(this.gl);this.gl.flush();this.finalFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.renderExtras();this.gl.clearColor(a[0],a[1],a[2],a[3]);this.gl.bindFramebuffer(this.gl.FRAMEBUFFER,null);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);
this.gl.viewport(0,0,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.gl.bindTexture(this.gl.TEXTURE_2D,this.fxaaTexture.texture);this.quadShader.useShaderProgram(this.gl);this.quadShader.enableAttribsArray(this.gl);this.gl.quadBuffer.bindBuffers(this.gl);this.gl.drawArrays(this.gl.TRIANGLE_STRIP,0,this.gl.quadBuffer.vertexPositionBuffer.numItems);this.quadShader.disableAttribsArray(this.gl);this.gl.flush()};a.forwardRender=function(){this.gl.bindFramebuffer(this.gl.FRAMEBUFFER,null);
this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.gl.viewport(0,0,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.renderColor();this.renderExtras()};a.repaint=function(){this.gl&&(this.gl.lightViewMatrix=h.multiply(this.lighting.camera.viewMatrix,this.rotationMatrix,[]),this.gl.rotationMatrix=this.rotationMatrix,this.gl.modelViewMatrix=this.gl.lightViewMatrix,this.renderDepthMap(),this.gl.modelViewMatrix=h.multiply(this.camera.viewMatrix,this.rotationMatrix,[]),this.isSupportDeferred()&&
(this.styles.ssao_3D||this.styles.outline_3D)?this.deferredRender():this.forwardRender())};a.pick=function(a,b,d,e){if(this.gl){let c=this.height-b;1!==this.pixelRatio&&(a*=this.pixelRatio,c*=this.pixelRatio);h.multiply(this.camera.viewMatrix,this.rotationMatrix,this.gl.modelViewMatrix);this.gl.rotationMatrix=this.rotationMatrix;this.pickShader.useShaderProgram(this.gl);b=this.gl.getParameter(this.gl.COLOR_CLEAR_VALUE);this.gl.clearColor(1,1,1,0);this.pickerFramebuffer.bind(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight);this.gl.clear(this.gl.COLOR_BUFFER_BIT|this.gl.DEPTH_BUFFER_BIT);this.pickShader.setProjectionMatrix(this.gl,this.camera.projectionMatrix);this.pickShader.enableAttribsArray(this.gl);let f=[];for(let a=0,b=this.molecules.length;a<b;a++)this.molecules[a].renderPickFrame(this.gl,this.styles,f,d,e);this.pickShader.disableAttribsArray(this.gl);this.gl.flush();d=new Uint8Array(4);this.gl.readPixels(a-2,c+2,1,1,this.gl.RGBA,this.gl.UNSIGNED_BYTE,d);e=m;0<d[3]&&(e=f[d[2]|d[1]<<
8|d[0]<<16]);this.gl.bindFramebuffer(this.gl.FRAMEBUFFER,null);this.gl.clearColor(b[0],b[1],b[2],b[3]);return e}return m};a.center=function(){let a=new r.Atom;for(let b=0,d=this.molecules.length;b<d;b++)a.add3D(this.molecules[b].getCenter3D());a.x/=this.molecules.length;a.y/=this.molecules.length;for(let b=0,d=this.molecules.length;b<d;b++){let d=this.molecules[b];for(let b=0,e=d.atoms.length;b<e;b++)d.atoms[b].sub3D(a);if(d.chains&&d.fromJSON)for(let b=0,e=d.chains.length;b<e;b++){let c=d.chains[b];
for(let b=0,d=c.length;b<d;b++){let d=c[b];d.cp1.sub3D(a);d.cp2.sub3D(a);d.cp3&&(d.cp3.sub3D(a),d.cp4.sub3D(a),d.cp5.sub3D(a))}}}};a.isSupportDeferred=function(){return this.gl.textureFloatExt&&this.gl.depthTextureExt};a.create=function(a,b,f){x.create.call(this,a,b,f);try{let a=d.getElementById(this.id);this.gl=a.getContext("webgl");this.gl||(this.gl=a.getContext("experimental-webgl"))}catch(y){}this.gl?(1!==this.pixelRatio&&this.gl.canvas.width===this.width&&(this.gl.canvas.style.width=this.width+
"px",this.gl.canvas.style.height=this.height+"px",this.gl.canvas.width=this.width*this.pixelRatio,this.gl.canvas.height=this.height*this.pixelRatio),this.gl.enable(this.gl.DEPTH_TEST),this.gl.depthFunc(this.gl.LEQUAL),this.gl.blendFuncSeparate(this.gl.SRC_ALPHA,this.gl.ONE_MINUS_SRC_ALPHA,this.gl.ONE,this.gl.ONE_MINUS_SRC_ALPHA),this.gl.clearDepth(1),this.shadowTextureSize=1024,this.rotationMatrix=h.identity([]),this.camera=new e.Camera,this.label3D=new e.Label,this.lighting=new e.Light(this.styles.lightDiffuseColor_3D,
this.styles.lightSpecularColor_3D,this.styles.lightDirection_3D),this.fogging=new e.Fog(this.styles.fog_color_3D||this.styles.backgroundColor,this.styles.fog_start_3D,this.styles.fog_end_3D,this.styles.fog_density_3D),this.gl.depthTextureExt=this.gl.getExtension("WEBGL_depth_texture")||this.gl.getExtension("WEBKIT_WEBGL_depth_texture")||this.gl.getExtension("MOZ_WEBGL_depth_texture"),this.gl.textureFloatExt=this.gl.getExtension("OES_texture_float")||this.gl.getExtension("WEBKIT_OES_texture_float")||
this.gl.getExtension("MOZ_OES_texture_float"),this.ssao=new e.SSAO,this.pickerColorTexture=new e.Texture,this.pickerColorTexture.init(this.gl,this.gl.UNSIGNED_BYTE,this.gl.RGBA,this.gl.RGBA),this.pickerDepthRenderbuffer=new e.Renderbuffer,this.pickerDepthRenderbuffer.init(this.gl,this.gl.DEPTH_COMPONENT16),this.pickerFramebuffer=new e.Framebuffer,this.pickerFramebuffer.init(this.gl),this.pickerFramebuffer.setColorTexture(this.gl,this.pickerColorTexture.texture),this.pickerFramebuffer.setDepthRenderbuffer(this.gl,
this.pickerDepthRenderbuffer.renderbuffer),this.lightDepthMapTexture=new e.Texture,this.lightDepthMapRenderbuffer=new e.Renderbuffer,this.lightDepthMapFramebuffer=new e.Framebuffer,this.lightDepthMapFramebuffer.init(this.gl),this.gl.depthTextureExt?(this.lightDepthMapTexture.init(this.gl,this.gl.UNSIGNED_SHORT,this.gl.DEPTH_COMPONENT),this.lightDepthMapRenderbuffer.init(this.gl,this.gl.RGBA4),this.lightDepthMapFramebuffer.setColorRenderbuffer(this.gl,this.lightDepthMapRenderbuffer.renderbuffer),this.lightDepthMapFramebuffer.setDepthTexture(this.gl,
this.lightDepthMapTexture.texture)):(this.lightDepthMapTexture.init(this.gl,this.gl.UNSIGNED_BYTE,this.gl.RGBA,this.gl.RGBA),this.lightDepthMapRenderbuffer.init(this.gl,this.gl.DEPTH_COMPONENT16),this.lightDepthMapFramebuffer.setColorTexture(this.gl,this.lightDepthMapTexture.texture),this.lightDepthMapFramebuffer.setDepthRenderbuffer(this.gl,this.lightDepthMapRenderbuffer.renderbuffer)),this.isSupportDeferred()&&(this.depthTexture=new e.Texture,this.depthTexture.init(this.gl,this.gl.UNSIGNED_SHORT,
this.gl.DEPTH_COMPONENT),this.colorTexture=new e.Texture,this.colorTexture.init(this.gl,this.gl.UNSIGNED_BYTE,this.gl.RGBA),this.positionTexture=new e.Texture,this.positionTexture.init(this.gl,this.gl.FLOAT,this.gl.RGBA),this.normalTexture=new e.Texture,this.normalTexture.init(this.gl,this.gl.FLOAT,this.gl.RGBA),this.ssaoTexture=new e.Texture,this.ssaoTexture.init(this.gl,this.gl.FLOAT,this.gl.RGBA),this.outlineTexture=new e.Texture,this.outlineTexture.init(this.gl,this.gl.UNSIGNED_BYTE,this.gl.RGBA),
this.fxaaTexture=new e.Texture,this.fxaaTexture.init(this.gl,this.gl.FLOAT,this.gl.RGBA),this.imageTexture=new e.Texture,this.imageTexture.init(this.gl,this.gl.FLOAT,this.gl.RGBA),this.colorFramebuffer=new e.Framebuffer,this.colorFramebuffer.init(this.gl),this.colorFramebuffer.setColorTexture(this.gl,this.colorTexture.texture),this.colorFramebuffer.setDepthTexture(this.gl,this.depthTexture.texture),this.normalFramebuffer=new e.Framebuffer,this.normalFramebuffer.init(this.gl),this.normalFramebuffer.setColorTexture(this.gl,
this.normalTexture.texture),this.normalFramebuffer.setDepthTexture(this.gl,this.depthTexture.texture),this.positionFramebuffer=new e.Framebuffer,this.positionFramebuffer.init(this.gl),this.positionFramebuffer.setColorTexture(this.gl,this.positionTexture.texture),this.positionFramebuffer.setDepthTexture(this.gl,this.depthTexture.texture),this.ssaoFramebuffer=new e.Framebuffer,this.ssaoFramebuffer.init(this.gl),this.ssaoFramebuffer.setColorTexture(this.gl,this.ssaoTexture.texture),this.outlineFramebuffer=
new e.Framebuffer,this.outlineFramebuffer.init(this.gl),this.outlineFramebuffer.setColorTexture(this.gl,this.outlineTexture.texture),this.fxaaFramebuffer=new e.Framebuffer,this.fxaaFramebuffer.init(this.gl),this.fxaaFramebuffer.setColorTexture(this.gl,this.fxaaTexture.texture),this.quadFramebuffer=new e.Framebuffer,this.quadFramebuffer.init(this.gl),this.quadFramebuffer.setColorTexture(this.gl,this.imageTexture.texture),this.finalFramebuffer=new e.Framebuffer,this.finalFramebuffer.init(this.gl),this.finalFramebuffer.setColorTexture(this.gl,
this.fxaaTexture.texture),this.finalFramebuffer.setDepthTexture(this.gl,this.depthTexture.texture),this.normalShader=new e.NormalShader,this.normalShader.init(this.gl),this.positionShader=new e.PositionShader,this.positionShader.init(this.gl),e.SSAOShader&&(this.ssaoShader=new e.SSAOShader,this.ssaoShader.init(this.gl),this.ssaoBlurShader=new e.SSAOBlurShader,this.ssaoBlurShader.init(this.gl)),this.outlineShader=new e.OutlineShader,this.outlineShader.init(this.gl),this.lightingShader=new e.LightingShader,
this.lightingShader.init(this.gl),this.fxaaShader=new e.FXAAShader,this.fxaaShader.init(this.gl),this.quadShader=new e.QuadShader,this.quadShader.init(this.gl)),this.labelShader=new e.LabelShader,this.labelShader.init(this.gl),this.pickShader=new e.PickShader,this.pickShader.init(this.gl),this.phongShader=new e.PhongShader,this.phongShader.init(this.gl),e.DepthShader&&(this.depthShader=new e.DepthShader,this.depthShader.init(this.gl)),this.textTextImage=new e.TextImage,this.textTextImage.init(this.gl),
this.gl.textImage=new e.TextImage,this.gl.textImage.init(this.gl),this.gl.textMesh=new e.TextMesh,this.gl.textMesh.init(this.gl),this.gl.material=new e.Material,this.setupScene()):this.displayMessage()};a.displayMessage=function(){var a=d.getElementById(this.id);a.getContext&&(a=a.getContext("2d"),this.styles.backgroundColor&&(a.fillStyle=this.styles.backgroundColor,a.fillRect(0,0,this.width,this.height)),this.emptyMessage&&(a.fillStyle="#737683",a.textAlign="center",a.textBaseline="middle",a.font=
"18px Helvetica, Verdana, Arial, Sans-serif",a.fillText(this.emptyMessage,this.width/2,this.height/2)))};a.renderText=function(a,b){let d={position:[],texCoord:[],translation:[]};this.textTextImage.pushVertexData(a,b,0,d);this.gl.textMesh.storeData(this.gl,d.position,d.texCoord,d.translation);this.textTextImage.useTexture(this.gl);this.gl.textMesh.render(this.gl)};a.setupScene=function(){if(this.gl){var a=l("#"+this.id),d=this.styles.backgroundColor?this.styles.backgroundColor:"transparent";a.css("background-color",
d);a="transparent"===d?[0,0,0,0]:n.getRGB(d,1);this.gl.clearColor(a[0],a[1],a[2],4==a.length?a[3]:1);this.styles.cullBackFace_3D?this.gl.enable(this.gl.CULL_FACE):this.gl.disable(this.gl.CULL_FACE);this.gl.sphereBuffer=new e.Sphere(1,this.styles.atoms_resolution_3D,this.styles.atoms_resolution_3D);this.gl.starBuffer=new e.Star;this.gl.cylinderBuffer=new e.Cylinder(1,1,this.styles.bonds_resolution_3D);this.gl.cylinderClosedBuffer=new e.Cylinder(1,1,this.styles.bonds_resolution_3D,!0);this.gl.boxBuffer=
new e.Box(1,1,1);this.gl.pillBuffer=new e.Pill(this.styles.bonds_pillDiameter_3D/2,this.styles.bonds_pillHeight_3D,this.styles.bonds_pillLatitudeResolution_3D,this.styles.bonds_pillLongitudeResolution_3D);this.gl.lineBuffer=new e.Line;this.gl.lineArrowBuffer=new e.LineArrow;this.gl.arrowBuffer=new e.Arrow(.3,this.styles.compass_resolution_3D);this.gl.quadBuffer=new e.Quad;this.gl.textImage.updateFont(this.gl,this.styles.text_font_size,this.styles.text_font_families,this.styles.text_font_bold,this.styles.text_font_italic,
this.styles.text_font_stroke_3D);this.lighting.lightScene(this.styles.lightDiffuseColor_3D,this.styles.lightSpecularColor_3D,this.styles.lightDirection_3D);this.fogging.fogScene(this.styles.fog_color_3D||this.styles.backgroundColor,this.styles.fog_start_3D,this.styles.fog_end_3D,this.styles.fog_density_3D);this.compass=new e.Compass(this.gl,this.styles);this.lightDepthMapTexture.setParameter(this.gl,this.shadowTextureSize,this.shadowTextureSize);this.lightDepthMapRenderbuffer.setParameter(this.gl,
this.shadowTextureSize,this.shadowTextureSize);this.pickerColorTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.pickerDepthRenderbuffer.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight);this.isSupportDeferred()&&(this.depthTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.colorTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.imageTexture.setParameter(this.gl,
this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.positionTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.normalTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.ssaoTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.outlineTexture.setParameter(this.gl,this.gl.drawingBufferWidth,this.gl.drawingBufferHeight),this.fxaaTexture.setParameter(this.gl,this.gl.drawingBufferWidth,
this.gl.drawingBufferHeight),this.ssao.initSampleKernel(this.styles.ssao_kernel_samples),this.ssao.initNoiseTexture(this.gl));this.camera.updateProjectionMatrix(this.styles.projectionPerspective_3D);for(let f=0,l=this.molecules.length;f<l;f++)if(a=this.molecules[f],a.labelMesh instanceof e.TextMesh||(a.labelMesh=new e.TextMesh,a.labelMesh.init(this.gl)),a.chains){a.ribbons=[];a.cartoons=[];a.tubes=[];a.pipePlanks=[];for(let f=0,l=a.chains.length;f<l;f++){d=a.chains[f];for(let a=0,b=d.length-1;a<b;a++)d[a].Test=
a;var h=3<d.length&&k[d[3].name]&&"#BEA06E"===k[d[3].name].aminoColor;if(0<d.length&&!d[0].lineSegments){for(let a=0,b=d.length-1;a<b;a++)d[a].setup(d[a+1].cp1,h?1:this.styles.proteins_horizontalResolution);if(!h)for(let a=1,c=d.length-1;a<c;a++)q.vec3AngleFrom(d[a-1].D,d[a].D)>b.PI/2&&(d[a].guidePointsSmall.reverse(),d[a].guidePointsLarge.reverse(),g.scale(d[a].D,-1));for(let a=2,b=d.length-3;a<b;a++)d[a].computeLineSegments(d[a-2],d[a-1],d[a+1],!h,h?this.styles.nucleics_verticalResolution:this.styles.proteins_verticalResolution);
d.pop();d.pop();d.pop();d.shift();d.shift()}var m=n.hsl2rgb(1===l?.5:f/l,1,.5);m="rgb("+m[0]+","+m[1]+","+m[2]+")";d.chainColor=m;if(h)d=new e.Tube(d,this.styles.nucleics_tubeThickness,this.styles.nucleics_tubeResolution_3D),d.chainColor=m,a.tubes.push(d);else{h=new e.PipePlank(d,this.styles);a.pipePlanks.push(h);h=d.shift();var c={front:new e.Ribbon(d,this.styles.proteins_ribbonThickness,!1),back:new e.Ribbon(d,-this.styles.proteins_ribbonThickness,!1)};c.front.chainColor=m;c.back.chainColor=m;a.ribbons.push(c);
c={front:new e.Ribbon(d,this.styles.proteins_ribbonThickness,!0),back:new e.Ribbon(d,-this.styles.proteins_ribbonThickness,!0)};c.front.chainColor=m;c.back.chainColor=m;a.cartoons.push(c);d.unshift(h)}}}this.label3D.updateVerticesBuffer(this.gl,this.getMolecules(),this.styles);if(this instanceof f.MovieCanvas3D&&this.frames)for(let b=0,c=this.frames.length;b<c;b++){a=this.frames[b];for(let b=0,c=a.mols.length;b<c;b++)d=a.mols[b],d.labelMesh instanceof r.d3.TextMesh||(d.labelMesh=new r.d3.TextMesh,
d.labelMesh.init(this.gl));this.label3D.updateVerticesBuffer(this.gl,a.mols,this.styles)}}};a.updateScene=function(){this.camera.updateProjectionMatrix(this.styles.projectionPerspective_3D);this.lighting.lightScene(this.styles.lightDiffuseColor_3D,this.styles.lightSpecularColor_3D,this.styles.lightDirection_3D);this.fogging.fogScene(this.styles.fog_color_3D||this.styles.backgroundColor,this.styles.fog_start_3D,this.styles.fog_end_3D,this.styles.fog_density_3D);this.repaint()};a.mousedown=function(a){this.lastPoint=
a.p};a.mouseup=function(a){this.lastPoint=m};a.rightmousedown=function(a){this.lastPoint=a.p};a.drag=function(a){if(this.lastPoint){if(f.monitor.ALT){var d=new r.Point(a.p.x,a.p.y);d.sub(this.lastPoint);var e=b.tan(this.camera.fieldOfView/360*b.PI);e=this.height/2/this.camera.zoom/e;e=this.camera.focalLength()/e;h.translate(this.camera.viewMatrix,[d.x*e,-d.y*e,0])}else e=a.p.x-this.lastPoint.x,d=a.p.y-this.lastPoint.y,e=h.rotate(h.identity([]),e*b.PI/180,[0,1,0]),h.rotate(e,d*b.PI/180,[1,0,0]),this.rotationMatrix=
h.multiply(e,this.rotationMatrix);this.lastPoint=a.p;this.repaint()}};a.mousewheel=function(a,b){0<b?this.camera.zoomIn():this.camera.zoomOut();this.updateScene()};a.multitouchmove=function(a,d){if(2===d)if(this.lastPoint&&this.lastPoint.multi){d=new r.Point(a.p.x,a.p.y);d.sub(this.lastPoint);var e=b.tan(this.camera.fieldOfView/360*b.PI);e=this.height/2/this.camera.zoom/e;e=this.camera.focalLength()/e;h.translate(this.camera.viewMatrix,[d.x*e,-d.y*e,0]);this.lastPoint=a.p;this.repaint()}else this.lastPoint=
a.p,this.lastPoint.multi=!0};a.gesturechange=function(a){if(0!==a.originalEvent.scale-this.lastPinchScale){let b=30*-(a.originalEvent.scale/this.lastPinchScale-1);if(isNaN(b))return;0<b?this.camera.zoomOut():this.camera.zoomIn();this.updateScene();this.lastPinchScale=a.originalEvent.scale}this.repaint()};a.gestureend=function(a){this.lastPinchScale=1;this.lastGestureRotate=0}})(ChemDoodle,ChemDoodle.extensions,ChemDoodle.math,ChemDoodle.structures,ChemDoodle.structures.d3,ChemDoodle.RESIDUE,Math,
document,ChemDoodle.lib.mat4,ChemDoodle.lib.mat3,ChemDoodle.lib.vec3,ChemDoodle.lib.jQuery,window);
(function(f,q,n,r,e){f.MolGrabberCanvas3D=function(e,b,d){e&&this.create(e,b,d);b=[];b.push('\x3cbr\x3e\x3cinput type\x3d"text" id\x3d"');b.push(e);b.push('_query" size\x3d"32" value\x3d"" /\x3e');b.push("\x3cbr\x3e\x3cnobr\x3e");b.push('\x3cselect id\x3d"');b.push(e);b.push('_select"\x3e');b.push('\x3coption value\x3d"pubchem" selected\x3ePubChem');b.push("\x3c/select\x3e");b.push('\x3cbutton type\x3d"button" id\x3d"');b.push(e);b.push('_submit"\x3eShow Molecule\x3c/button\x3e');b.push("\x3c/nobr\x3e");
r.writeln(b.join(""));let f=this;n("#"+e+"_submit").click(function(){f.search()});n("#"+e+"_query").keypress(function(a){13===a.which&&f.search()})};f=f.MolGrabberCanvas3D.prototype=new f._Canvas3D;f.setSearchTerm=function(e){n("#"+this.id+"_query").val(e);this.search()};f.search=function(){let e=this;q.getMoleculeFromDatabase(n("#"+this.id+"_query").val(),{database:n("#"+this.id+"_select").val(),dimension:3},function(b){e.loadMolecule(b)})}})(ChemDoodle,ChemDoodle.iChemLabs,ChemDoodle.lib.jQuery,
document);
(function(f,q,n){f.MovieCanvas3D=function(f,e,k){f&&this.create(f,e,k);this.frames=[]};f.MovieCanvas3D.PLAY_ONCE=0;f.MovieCanvas3D.PLAY_LOOP=1;f.MovieCanvas3D.PLAY_SPRING=2;n=f.MovieCanvas3D.prototype=new f._Canvas3D;n.timeout=50;n.frameNumber=0;n.playMode=2;n.reverse=!1;n.startAnimation=f._AnimatorCanvas.prototype.startAnimation;n.stopAnimation=f._AnimatorCanvas.prototype.stopAnimation;n.isRunning=f._AnimatorCanvas.prototype.isRunning;n.dblclick=f.RotatorCanvas.prototype.dblclick;n.nextFrame=function(f){f=
this.frames[this.frameNumber];this.molecules=f.mols;this.shapes=f.shapes;2===this.playMode&&this.reverse?(this.frameNumber--,0>this.frameNumber&&(this.frameNumber=1,this.reverse=!1)):(this.frameNumber++,this.frameNumber>=this.frames.length&&(2===this.playMode?(this.frameNumber-=2,this.reverse=!0):(this.frameNumber=0,0===this.playMode&&this.stopAnimation())))};n.center=function(){var f=new q.Atom,e=this.frames[0];for(let k=0,b=e.mols.length;k<b;k++)f.add3D(e.mols[k].getCenter3D());f.x/=e.mols.length;
f.y/=e.mols.length;e=new q.Atom;e.sub3D(f);for(let k=0,b=this.frames.length;k<b;k++){f=this.frames[k];for(let b=0,h=f.mols.length;b<h;b++){let a=f.mols[b];for(let b=0,d=a.atoms.length;b<d;b++)a.atoms[b].add3D(e)}}};n.addFrame=function(f,e){this.frames.push({mols:f,shapes:e})}})(ChemDoodle,ChemDoodle.structures);
(function(f,q,n,r){let e=[],k=[1,0,0],b=[0,1,0],d=[0,0,1];f.RotatorCanvas3D=function(a,b,d){a&&this.create(a,b,d)};let h=f.RotatorCanvas3D.prototype=new f._Canvas3D;h.timeout=33;q=q.PI/15;h.xIncrement=q;h.yIncrement=q;h.zIncrement=q;h.startAnimation=f._AnimatorCanvas.prototype.startAnimation;h.stopAnimation=f._AnimatorCanvas.prototype.stopAnimation;h.isRunning=f._AnimatorCanvas.prototype.isRunning;h.dblclick=f.RotatorCanvas.prototype.dblclick;h.mousedown=r;h.rightmousedown=r;h.drag=r;h.mousewheel=
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