aldehyde 0.2.32 → 0.2.33

package/dist/bundle.59446aa1a6e81028b0f3.js

@@ -0,0 +1 @@
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e,n=nt.getInstance().getFunctionalGroupsList();return t&&(e=n.find((function(e){var n=e.name,r=e.abbreviation;return n===t||r===t}))),e||null}},{key:"atomsInFunctionalGroup",value:function(t,e){if(0===t.size)return null;var n,r=lt(t.values());try{for(r.s();!(n=r.n()).done;)if(n.value.relatedSGroup.atoms.includes(e))return e}catch(t){r.e(t)}finally{r.f()}return null}},{key:"bondsInFunctionalGroup",value:function(t,e,n){if(0===e.size)return null;var r,i=lt(e.values());try{for(i.s();!(r=i.n()).done;){var a=r.value;if(st.getBonds(t,a.relatedSGroup).includes(n))return n}}catch(t){i.e(t)}finally{i.f()}return null}},{key:"findFunctionalGroupByAtom",value:function(t,e){var n,r=lt(t.values());try{for(r.s();!(n=r.n()).done;){var i=n.value;if(i.relatedSGroup.atoms.includes(e))return i.relatedSGroupId}}catch(t){r.e(t)}finally{r.f()}return null}},{key:"findFunctionalGroupByBond",value:function(t,e,n){var r,i=lt(e.values());try{for(i.s();!(r=i.n()).done;){var 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e.forEach((function(e){e.relatedSGroupId===t&&(n=!0,r=e.isExpanded)})),!r&&n}}]),t}(),pt=(0,i.Z)((function t(e,n,i){(0,r.Z)(this,t),s()(3===arguments.length,"Invalid parameter number."),this.begin=e,this.end=n,this.bid=i,this.dir=new _,this.norm=new _,this.ang=0,this.p=new _,this.loop=-1,this.contra=-1,this.next=-1,this.leftSin=0,this.leftCos=0,this.leftNeighbor=0,this.rightSin=0,this.rightCos=0,this.rightNeighbor=0})),mt=(0,i.Z)((function t(e,n,i){var a=this;(0,r.Z)(this,t),this.hbs=e,this.dblBonds=0,this.aromatic=!0,this.convex=i||!1,e.forEach((function(t){var e=n.bonds.get(n.halfBonds.get(t).bid);e.type!==q.PATTERN.TYPE.AROMATIC&&(a.aromatic=!1),e.type===q.PATTERN.TYPE.DOUBLE&&a.dblBonds++}))})),gt=function(){function t(e){(0,r.Z)(this,t),this.frags=new H,this.resth=(null==e?void 0:e.resth)||!1,this.range=(null==e?void 0:e.range)||"",this.ifthen=(null==e?void 0:e.ifthen)||0,this.index=(null==e?void 0:e.index)||-1}return(0,i.Z)(t,[{key:"getAttrs",value:function(){return{resth:this.resth,range:this.range,ifthen:this.ifthen,index:this.index}}},{key:"clone",value:function(e){var n=new t(this);return this.frags.forEach((function(t){n.frags.add(e?e.get(t):t)})),n}}],[{key:"findRGroupByFragment",value:function(t,e){return t.find((function(t,n){return n.frags.has(e)}))}}]),t}();!function(t){t.OpenAngle="open-angle",t.FilledTriangle="filled-triangle",t.FilledBow="filled-bow",t.DashedOpenAngle="dashed-open-angle",t.Failed="failed",t.BothEndsFilledTriangle="both-ends-filled-triangle",t.EquilibriumFilledTriangle="equilibrium-filled-triangle",t.EquilibriumFilledHalfBow="equilibrium-filled-half-bow",t.EquilibriumOpenAngle="equilibrium-open-angle",t.UnbalancedEquilibriumFilledHalfBow="unbalanced-equilibrium-filled-half-bow",t.UnbalancedEquilibriumOpenHalfAngle="unbalanced-equilibrium-open-half-angle",t.UnbalancedEquilibriumLargeFilledHalfBow="unbalanced-equilibrium-large-filled-half-bow",t.UnbalancedEquilibriumFilledHalfTriangle="unbalanced-equilibrium-filled-half-triangle",t.EllipticalArcFilledBow="elliptical-arc-arrow-filled-bow",t.EllipticalArcFilledTriangle="elliptical-arc-arrow-filled-triangle",t.EllipticalArcOpenAngle="elliptical-arc-arrow-open-angle",t.EllipticalArcOpenHalfAngle="elliptical-arc-arrow-open-half-angle"}(dt||(dt={}));var vt,yt=function(){function t(e){if((0,r.Z)(this,t),this.pos=[],e.pos)for(var n=0;n<e.pos.length;n++){var i=e.pos[n];this.pos[n]=i?new _(e.pos[n]):new _}var a;this.mode=e.mode,t.isElliptical(this)&&(this.height=null!==(a=e.height)&&void 0!==a?a:2)}return(0,i.Z)(t,[{key:"clone",value:function(){return new t(this)}},{key:"center",value:function(){return _.centre(this.pos[0],this.pos[1])}}],[{key:"isElliptical",value:function(t){return[dt.EllipticalArcFilledBow,dt.EllipticalArcFilledTriangle,dt.EllipticalArcOpenHalfAngle,dt.EllipticalArcOpenAngle].includes(t.mode)}}]),t}(),bt=function(){function t(e){(0,r.Z)(this,t),this.pp=null!=e&&e.pp?new _(e.pp):new _}return(0,i.Z)(t,[{key:"clone",value:function(){return new t(this)}}]),t}(),wt=function(){function t(){(0,r.Z)(this,t),this.parent=new Map,this.children=new Map,this.children.set(-1,[]),this.atomSets=new Map}return(0,i.Z)(t,[{key:"getSGroupsBFS",value:function(){for(var t=[],e=Array.from(this.children.get(-1));e.length>0;){var 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Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(){var t;(0,r.Z)(this,s);for(var e=arguments.length,n=new Array(e),i=0;i<e;i++)n[i]=arguments[i];return t=o.call.apply(o,[this].concat(n)),(0,a.Z)((0,g.Z)(t),"nextId",0),t}return(0,i.Z)(s,[{key:"add",value:function(t){var e=this.nextId++;return(0,v.Z)((0,d.Z)(s.prototype),"set",this).call(this,e,t),e}},{key:"newId",value:function(){return this.nextId++}},{key:"keyOf",value:function(t){var e,n=Ot(this.entries());try{for(n.s();!(e=n.n()).done;){var r=(0,m.Z)(e.value,2),i=r[0];if(r[1]===t)return i}}catch(t){n.e(t)}finally{n.f()}return null}},{key:"find",value:function(t){var e,n=Ot(this.entries());try{for(n.s();!(e=n.n()).done;){var r=(0,m.Z)(e.value,2),i=r[0];if(t(i,r[1]))return i}}catch(t){n.e(t)}finally{n.f()}return null}},{key:"filter",value:function(t){return new s(Array.from(this).filter((function(e){var n=(0,m.Z)(e,2),r=n[0],i=n[1];return t(r,i)})))}},{key:"some",value:function(t){var e,n=Ot(this.values());try{for(n.s();!(e=n.n()).done;)if(t(e.value))return!0}catch(t){n.e(t)}finally{n.f()}return!1}}]),s}((0,h.Z)(Map));function Rt(t,e){for(var n=0;n<t.length;++n)if(t[n]===e)return!1;return t.push(e),!0}var Pt,Tt=function(){function t(){(0,r.Z)(this,t),this.atoms=new St,this.bonds=new St,this.sgroups=new St,this.halfBonds=new St,this.loops=new St,this.isReaction=!1,this.rxnArrows=new St,this.rxnPluses=new St,this.frags=new St,this.rgroups=new St,this.name="",this.abbreviation="",this.sGroupForest=new wt,this.simpleObjects=new St,this.texts=new St,this.functionalGroups=new St,this.highlights=new St}return(0,i.Z)(t,[{key:"hasRxnProps",value:function(){return!(!this.atoms.find((function(t,e){return e.hasRxnProps()}))&&!this.bonds.find((function(t,e){return e.hasRxnProps()})))}},{key:"hasRxnArrow",value:function(){return this.rxnArrows.size>=1}},{key:"hasRxnPluses",value:function(){return this.rxnPluses.size>0}},{key:"isRxn",value:function(){return this.hasRxnArrow()||this.hasRxnPluses()}},{key:"isBlank",value:function(){return 0===this.atoms.size&&0===this.rxnArrows.size&&0===this.rxnPluses.size&&0===this.simpleObjects.size&&0===this.texts.size}},{key:"clone",value:function(e,n,r,i,a,o){return this.mergeInto(new t,e,n,r,!1,i,a,o)}},{key:"getScaffold",value:function(){var t=this,e=new H;return this.atoms.forEach((function(t,n){e.add(n)})),this.rgroups.forEach((function(n){n.frags.forEach((function(n,r){t.atoms.forEach((function(t,n){t.fragment===r&&e.delete(n)}))}))})),this.clone(e)}},{key:"getFragmentIds",value:function(t){var e=new H;return this.atoms.forEach((function(n,r){n.fragment===t&&e.add(r)})),e}},{key:"getFragment",value:function(t){return this.clone(this.getFragmentIds(t),null,!0)}},{key:"mergeInto",value:function(t,e,n,r,i,a,o,s){var u=this;e=e||new H(this.atoms.keys()),n=n||new H(this.bonds.keys()),o=o||new H(this.simpleObjects.keys()),s=s||new H(this.texts.keys()),a=a||new Map,n=n.filter((function(t){var n=u.bonds.get(t);return e.has(n.begin)&&e.has(n.end)}));var l=new H;this.atoms.forEach((function(t,n){e.has(n)&&l.add(t.fragment)}));var c=new Map;this.frags.forEach((function(e,n){l.has(n)&&c.set(n,t.frags.add(null))}));var d=[];this.rgroups.forEach((function(e,n){var r=i;if(r||(e.frags.forEach((function(t,e){d.push(e),l.has(e)&&(r=!0)})),r)){var a=t.rgroups.get(n);a?e.frags.forEach((function(t,e){d.push(e),l.has(e)&&a.frags.add(c.get(e))})):t.rgroups.set(n,e.clone(c))}})),this.atoms.forEach((function(n,r){e.has(r)&&-1===d.indexOf(n.fragment)&&a.set(r,t.atoms.add(n.clone(c)))})),this.atoms.forEach((function(n,r){e.has(r)&&-1!==d.indexOf(n.fragment)&&a.set(r,t.atoms.add(n.clone(c)))})),c.forEach((function(e,n){var r=u.frags.get(n);r&&r instanceof Q&&t.frags.set(e,u.frags.get(n).clone(a))}));var h=new Map;return this.bonds.forEach((function(e,r){n.has(r)&&h.set(r,t.bonds.add(e.clone(a)))})),this.sgroups.forEach((function(n){if(!n.atoms.some((function(t){return!e.has(t)}))){n=st.clone(n,a);var r=t.sgroups.add(n);n.id=r,n.atoms.forEach((function(e){var n=t.atoms.get(e);n&&n.sgs.add(r)})),"DAT"===n.type?t.sGroupForest.insert(n,-1,[]):t.sGroupForest.insert(n)}})),this.functionalGroups.forEach((function(e){e=ft.clone(e),t.functionalGroups.add(e)})),o.forEach((function(e){t.simpleObjects.add(u.simpleObjects.get(e).clone())})),s.forEach((function(e){t.texts.add(u.texts.get(e).clone())})),r||(t.isReaction=this.isReaction,this.rxnArrows.forEach((function(e){t.rxnArrows.add(e.clone())})),this.rxnPluses.forEach((function(e){t.rxnPluses.add(e.clone())}))),t.name=this.name,t}},{key:"prepareLoopStructure",value:function(){this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())),this.findLoops()}},{key:"atomAddToSGroup",value:function(t,e){st.addAtom(this.sgroups.get(t),e),this.atoms.get(e).sgs.add(t)}},{key:"calcConn",value:function(t){for(var e=0,n=0;n<t.neighbors.length;++n){var r=this.halfBonds.get(t.neighbors[n]);switch(this.bonds.get(r.bid).type){case q.PATTERN.TYPE.SINGLE:e+=1;break;case q.PATTERN.TYPE.DOUBLE:e+=2;break;case q.PATTERN.TYPE.TRIPLE:e+=3;break;case q.PATTERN.TYPE.DATIVE:case q.PATTERN.TYPE.HYDROGEN:break;case q.PATTERN.TYPE.AROMATIC:return 1===t.neighbors.length?[-1,!0]:[t.neighbors.length,!0];default:return[-1,!1]}}return[e,!1]}},{key:"findBondId",value:function(t,e){return this.bonds.find((function(n,r){return r.begin===t&&r.end===e||r.begin===e&&r.end===t}))}},{key:"initNeighbors",value:function(){var t=this;this.atoms.forEach((function(t){t.neighbors=[]})),this.bonds.forEach((function(e){var n=t.atoms.get(e.begin),r=t.atoms.get(e.end);n.neighbors.push(e.hb1),r.neighbors.push(e.hb2)}))}},{key:"bondInitHalfBonds",value:function(t,e){(e=e||this.bonds.get(t)).hb1=2*t,e.hb2=2*t+1,this.halfBonds.set(e.hb1,new pt(e.begin,e.end,t)),this.halfBonds.set(e.hb2,new pt(e.end,e.begin,t));var n=this.halfBonds.get(e.hb1),r=this.halfBonds.get(e.hb2);n.contra=e.hb2,r.contra=e.hb1}},{key:"halfBondUpdate",value:function(t){var e=this.halfBonds.get(t),n=this.atoms.get(e.begin).pp,r=this.atoms.get(e.end).pp,i=_.diff(r,n).normalized();e.dir=_.dist(r,n)>1e-4?i:new _(1,0),e.norm=e.dir.turnLeft(),e.ang=e.dir.oxAngle(),e.loop<0&&(e.loop=-1)}},{key:"initHalfBonds",value:function(){var t=this;this.halfBonds.clear(),this.bonds.forEach((function(e,n){t.bondInitHalfBonds(n,e)}))}},{key:"setHbNext",value:function(t,e){this.halfBonds.get(this.halfBonds.get(t).contra).next=e}},{key:"halfBondSetAngle",value:function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);r.rightCos=_.dot(r.dir,n.dir),n.leftCos=_.dot(r.dir,n.dir),r.rightSin=_.cross(r.dir,n.dir),n.leftSin=_.cross(r.dir,n.dir),n.leftNeighbor=e,r.rightNeighbor=t}},{key:"atomAddNeighbor",value:function(t){var e,n=this.halfBonds.get(t),r=this.atoms.get(n.begin);for(e=0;e<r.neighbors.length&&!(this.halfBonds.get(r.neighbors[e]).ang>n.ang);++e);r.neighbors.splice(e,0,t);var i=r.neighbors[(e+1)%r.neighbors.length],a=r.neighbors[(e+r.neighbors.length-1)%r.neighbors.length];this.setHbNext(a,t),this.setHbNext(t,i),this.halfBondSetAngle(t,a),this.halfBondSetAngle(i,t)}},{key:"atomSortNeighbors",value:function(t){var e=this,n=this.atoms.get(t),r=this.halfBonds;n.neighbors.sort((function(t,e){return r.get(t).ang-r.get(e).ang})).forEach((function(t,r){var i=n.neighbors[(r+1)%n.neighbors.length];e.halfBonds.get(e.halfBonds.get(t).contra).next=i,e.halfBondSetAngle(i,t)}))}},{key:"sortNeighbors",value:function(t){var e=this;t?t.forEach((function(t){e.atomSortNeighbors(t)})):this.atoms.forEach((function(t,n){e.atomSortNeighbors(n)}))}},{key:"atomUpdateHalfBonds",value:function(t){var e=this;this.atoms.get(t).neighbors.forEach((function(t){e.halfBondUpdate(t),e.halfBondUpdate(e.halfBonds.get(t).contra)}))}},{key:"updateHalfBonds",value:function(t){var e=this;t?t.forEach((function(t){e.atomUpdateHalfBonds(t)})):this.atoms.forEach((function(t,n){e.atomUpdateHalfBonds(n)}))}},{key:"sGroupsRecalcCrossBonds",value:function(){var t=this;this.sgroups.forEach((function(t){t.xBonds=[],t.neiAtoms=[]})),this.bonds.forEach((function(e,n){var r=t.atoms.get(e.begin),i=t.atoms.get(e.end);r.sgs.forEach((function(r){if(!i.sgs.has(r)){var a=t.sgroups.get(r);a.xBonds.push(n),Rt(a.neiAtoms,e.end)}})),i.sgs.forEach((function(i){if(!r.sgs.has(i)){var a=t.sgroups.get(i);a.xBonds.push(n),Rt(a.neiAtoms,e.begin)}}))}))}},{key:"sGroupDelete",value:function(t){var e=this;this.sgroups.get(t).atoms.forEach((function(n){e.atoms.get(n).sgs.delete(t)})),this.sGroupForest.remove(t),this.sgroups.delete(t)}},{key:"atomSetPos",value:function(t,e){this.atoms.get(t).pp=e}},{key:"rxnPlusSetPos",value:function(t,e){this.rxnPluses.get(t).pp=e}},{key:"rxnArrowSetPos",value:function(t,e){var n=this.rxnArrows.get(t);n&&(n.pos=e)}},{key:"simpleObjectSetPos",value:function(t,e){this.simpleObjects.get(t).pos=e}},{key:"textSetPosition",value:function(t,e){var n=this.texts.get(t);n&&(n.position=e)}},{key:"getCoordBoundingBox",value:function(t){var e=null;function n(t){e?t instanceof Array?t.forEach((function(t){e.min=_.min(e.min,t),e.max=_.max(e.max,t)})):(e.min=_.min(e.min,t),e.max=_.max(e.max,t)):e={min:t,max:t}}var r=!t||0===t.size;return this.atoms.forEach((function(e,i){(r||t.has(i))&&n(e.pp)})),r&&(this.rxnPluses.forEach((function(t){n(t.pp)})),this.rxnArrows.forEach((function(t){n(t.pos)})),this.simpleObjects.forEach((function(t){n(t.pos)})),this.texts.forEach((function(t){n(t.position)}))),!e&&r&&(e={min:new _(0,0),max:new _(1,1)}),e}},{key:"getCoordBoundingBoxObj",value:function(){var t=null;return this.atoms.forEach((function(e){var n;n=e.pp,t?(t.min=_.min(t.min,n),t.max=_.max(t.max,n)):t={min:new _(n),max:new _(n)}})),t}},{key:"getBondLengthData",value:function(){var t=this,e=0,n=0;return this.bonds.forEach((function(r){e+=_.dist(t.atoms.get(r.begin).pp,t.atoms.get(r.end).pp),n++})),{cnt:n,totalLength:e}}},{key:"getAvgBondLength",value:function(){var t=this.getBondLengthData();return t.cnt>0?t.totalLength/t.cnt:-1}},{key:"getAvgClosestAtomDistance",value:function(){var t,e,n,r=0,i=0,a=Array.from(this.atoms.keys());for(e=0;e<a.length;++e){for(t=-1,n=0;n<a.length;++n)n!==e&&(i=_.dist(this.atoms.get(a[n]).pp,this.atoms.get(a[e]).pp),(t<0||t>i)&&(t=i));r+=t}return a.length>0?r/a.length:-1}},{key:"checkBondExists",value:function(t,e){return void 0!==this.bonds.find((function(n,r){return r.begin===t&&r.end===e||r.end===t&&r.begin===e}))}},{key:"findConnectedComponent",value:function(t){for(var e=this,n=[t],r=new H;n.length>0;){var i=n.pop();r.add(i),this.atoms.get(i).neighbors.forEach((function(t){var i=e.halfBonds.get(t).end;r.has(i)||n.push(i)}))}return r}},{key:"findConnectedComponents",value:function(t){var e=this;this.halfBonds.size||(this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(Array.from(this.atoms.keys())),this.sortNeighbors(Array.from(this.atoms.keys())));var n=new H,r=[];return this.atoms.forEach((function(i,a){if((t||i.fragment<0)&&!n.has(a)){var o=e.findConnectedComponent(a);r.push(o),n=n.union(o)}})),r}},{key:"markFragment",value:function(t){var e=this,n=new Q,r=this.frags.add(n);t.forEach((function(t){var i=e.atoms.get(t);i.stereoLabel&&n.updateStereoAtom(e,t,r,!0),i.fragment=r}))}},{key:"markFragments",value:function(){var t=this;this.findConnectedComponents().forEach((function(e){t.markFragment(e)}))}},{key:"scale",value:function(t){var e=this;1!==t&&(this.atoms.forEach((function(e){e.pp=e.pp.scaled(t)})),this.rxnPluses.forEach((function(e){e.pp=e.pp.scaled(t)})),this.rxnArrows.forEach((function(e){e.pos=e.pos.map((function(e){return e.scaled(t)}))})),this.sgroups.forEach((function(e){e.pp=e.pp?e.pp.scaled(t):null})),this.texts.forEach((function(n){e.rxnArrows.size&&(n.pos=n.pos.map((function(e){return e.scaled(t)})),n.position=n.position.scaled(t))})))}},{key:"rescale",value:function(){var t=this.getAvgBondLength();t<0&&!this.isReaction&&(t=this.getAvgClosestAtomDistance()),t<.001&&(t=1);var e=1/t;this.scale(e)}},{key:"loopHasSelfIntersections",value:function(t){for(var e=0;e<t.length;++e)for(var n=this.halfBonds.get(t[e]),r=this.atoms.get(n.begin).pp,i=this.atoms.get(n.end).pp,a=new H([n.begin,n.end]),o=e+2;o<t.length;++o){var s=this.halfBonds.get(t[o]);if(!a.has(s.begin)&&!a.has(s.end)){var u=this.atoms.get(s.begin).pp,l=this.atoms.get(s.end).pp;if(it.segmentIntersection(r,i,u,l))return!0}}return!1}},{key:"partitionLoop",value:function(t){for(var e=[],n=!0;n;){var r={};n=!1;for(var i=0;i<t.length;++i){var a=t[i],o=this.halfBonds.get(a).begin,s=this.halfBonds.get(a).end;if(s in r){var u=r[s],l=t.slice(u,i+1);e.push(l),i<t.length&&t.splice(u,i-u+1),n=!0;break}r[o]=i}n||e.push(t)}return e}},{key:"halfBondAngle",value:function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);return Math.atan2(_.cross(n.dir,r.dir),_.dot(n.dir,r.dir))}},{key:"loopIsConvex",value:function(t){var e=this;return t.every((function(t,n,r){return e.halfBondAngle(t,r[(n+1)%r.length])<=0}))}},{key:"loopIsInner",value:function(t){var e=this,n=2*Math.PI;return t.forEach((function(t,r,i){var a=i[(r+1)%i.length],o=e.halfBonds.get(a),s=e.halfBondAngle(t,a);n+=o.contra===t?Math.PI:s})),Math.abs(n)<Math.PI}},{key:"findLoops",value:function(){var t,e,n,r=this,i=[],a=new H;return this.halfBonds.forEach((function(o,s){if(-1===o.loop)for(t=s,e=0,n=[];e<=r.halfBonds.size;t=r.halfBonds.get(t).next,++e){if(e>0&&t===s){r.partitionLoop(n).forEach((function(t){var e;r.loopIsInner(t)&&!r.loopHasSelfIntersections(t)?(e=Math.min.apply(Math,(0,u.Z)(t)),r.loops.set(e,new mt(t,r,r.loopIsConvex(t)))):e=-2,t.forEach((function(t){r.halfBonds.get(t).loop=e,a.add(r.halfBonds.get(t).bid)})),e>=0&&i.push(e)}));break}n.push(t)}})),{newLoops:i,bondsToMark:Array.from(a)}}},{key:"calcImplicitHydrogen",value:function(t){var e=this.atoms.get(t),n=this.calcConn(e),r=(0,m.Z)(n,2),i=r[0],a=r[1],o=i;if(e.badConn=!1,a)if("C"===e.label&&0===e.charge){if(3===i)return void(e.implicitH=-V(e.radical));if(2===i)return void(e.implicitH=1-V(e.radical))}else{if("O"===e.label&&0===e.charge||"N"===e.label&&0===e.charge&&3===i||"N"===e.label&&1===e.charge&&3===i||"S"===e.label&&0===e.charge&&3===i)return void(e.implicitH=0);e.hasImplicitH||o++}if(o<0||e.isQuery())e.implicitH=0;else if(e.explicitValence>=0){var s=N.get(e.label);e.implicitH=s?e.explicitValence-e.calcValenceMinusHyd(o):0,e.implicitH<0&&(e.implicitH=0,e.badConn=!0)}else e.calcValence(o)}},{key:"setImplicitHydrogen",value:function(t){var e=this;this.sgroups.forEach((function(t){"MRV_IMPLICIT_H"===t.data.fieldName&&(e.atoms.get(t.atoms[0]).hasImplicitH=!0)})),t?t.forEach((function(t){e.atoms.get(t)&&e.calcImplicitHydrogen(t)})):this.atoms.forEach((function(t,n){e.calcImplicitHydrogen(n)}))}},{key:"atomGetNeighbors",value:function(t){var e,n=this;return null===(e=this.atoms.get(t))||void 0===e?void 0:e.neighbors.map((function(t){var e=n.halfBonds.get(t);return{aid:e.end,bid:e.bid}}))}},{key:"getComponents",value:function(){var t=this,e=this.findConnectedComponents(!0),n=[],r=null;this.rxnArrows.forEach((function(t){r=t.center().x})),this.rxnPluses.forEach((function(t){n.push(t.pp.x)})),null!==r&&n.push(r),n.sort((function(t,e){return t-e}));var i=[];e.forEach((function(e){for(var r=t.getCoordBoundingBox(e),a=_.lc2(r.min,.5,r.max,.5),o=0;a.x>n[o];)++o;i[o]=i[o]||new H,i[o]=i[o].union(e)}));var a=[],o=[];return i.forEach((function(e){e&&(1===t.defineRxnFragmentTypeForAtomset(e,r||0)?a.push(e):o.push(e))})),{reactants:a,products:o}}},{key:"defineRxnFragmentTypeForAtomset",value:function(t,e){var n=this.getCoordBoundingBox(t);return _.lc2(n.min,.5,n.max,.5).x<e?1:2}},{key:"getBondFragment",value:function(t){var e,n,r=null===(e=this.bonds.get(t))||void 0===e?void 0:e.begin;return r&&(null===(n=this.atoms.get(r))||void 0===n?void 0:n.fragment)}},{key:"bindSGroupsToFunctionalGroups",value:function(){var t=this;this.sgroups.forEach((function(e){ft.isFunctionalGroup(e)&&t.functionalGroups.add(new ft(e))}))}}]),t}();!function(t){t.Bold="BOLD",t.Italic="ITALIC",t.Subscript="SUBSCRIPT",t.Superscript="SUPERSCRIPT",t.FontSize="CUSTOM_FONT_SIZE"}(Pt||(Pt={}));var kt,Bt=function(){function t(e){var n;(0,r.Z)(this,t),this.pos=(n=null==e?void 0:e.pos)&&n.length?n.map((function(t){return new _(t)})):[new _,new _,new _,new _],this.content=(null==e?void 0:e.content)||"",this.position=null!=e&&e.position?new _(e.position):new _}return(0,i.Z)(t,[{key:"setPos",value:function(t){this.pos=t||[]}},{key:"clone",value:function(){return new t(this)}}]),t}(),Ct=(0,i.Z)((function t(e){(0,r.Z)(this,t);var n=e.atoms,i=e.bonds,a=e.color;this.color=a,this.atoms=n,this.bonds=i})),Mt=function(t){if("object"===(0,y.Z)(t)&&t.y){var e=(0,b.cloneDeep)(t);return e.y=-e.y,e}},Zt=function(t){return(0,b.cloneDeepWith)(t,Mt)};function Nt(t,e,n,r){null==n||n===r||Array.isArray(n)&&0===n.length||(t[e]=n)}function It(t){return("number"==typeof t?t:parseFloat(t)).toFixed(8)}!function(t){t.LOADING="LOADING",t.SUCCESS="SUCCESS",t.FAILURE="FAILURE"}(kt||(kt={}));var Lt,Dt=(Lt=(0,w.Z)(E().mark((function t(e,n){var r;return E().wrap((function(t){for(;;)switch(t.prev=t.next){case 0:return n.emit(kt.LOADING),t.prev=1,t.next=4,e();case 4:return r=t.sent,n.emit(kt.SUCCESS),t.abrupt("return",r);case 9:return t.prev=9,t.t0=t.catch(1),n.emit(kt.FAILURE),t.abrupt("return",void 0);case 13:case"end":return t.stop()}}),t,null,[[1,9]])}))),function(t,e){return Lt.apply(this,arguments)});function _t(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function jt(t){var e={atoms:Array.from(t.atoms.values()).map((function(t){return"R#"===t.label?function(t){var e={type:"rg-label"};return Nt(e,"location",[t.pp.x,-t.pp.y,t.pp.z]),Nt(e,"attachmentPoints",t.attpnt,0),Nt(e,"$refs",function(t){var e,n,r=[];for(e=0;e<32;e++)t&1<<e&&(n=e+1,r.push(n));return r}(t.rglabel).map((function(t){return"rg-".concat(t)}))),e}(t):"L#"===t.label?(Nt(n={type:"atom-list"},"location",[(e=t).pp.x,-e.pp.y,e.pp.z]),Nt(n,"attachmentPoints",e.attpnt,0),Nt(n,"elements",e.atomList.labelList()),Nt(n,"notList",e.atomList.notList,!1),n):function(t){var e={};return Nt(e,"label",t.label),Nt(e,"alias",t.alias),Nt(e,"location",[t.pp.x,-t.pp.y,t.pp.z]),Nt(e,"charge",t.charge,0),Nt(e,"explicitValence",t.explicitValence,-1),Nt(e,"isotope",t.isotope,0),Nt(e,"radical",t.radical,0),Nt(e,"attachmentPoints",t.attpnt,0),Nt(e,"stereoLabel",t.stereoLabel,null),Nt(e,"stereoParity",t.stereoCare,0),Nt(e,"weight",t.weight,0),Nt(e,"ringBondCount",t.ringBondCount,0),Nt(e,"substitutionCount",t.substitutionCount,0),Nt(e,"unsaturatedAtom",!!t.unsaturatedAtom,!1),Nt(e,"hCount",t.hCount,0),Nt(e,"mapping",parseInt(t.aam),0),Nt(e,"invRet",t.invRet,0),Nt(e,"exactChangeFlag",!!t.exactChangeFlag,!1),e}(t);var e,n}))};0!==t.bonds.size&&(e.bonds=Array.from(t.bonds.values()).map(Gt)),0!==t.sgroups.size&&(e.sgroups=Array.from(t.sgroups.values()).map((function(e){return function(t,e){var n={};switch(Nt(n,"type",e.type),Nt(n,"atoms",e.atoms),e.type){case"GEN":break;case"MUL":Nt(n,"mul",e.data.mul||1);break;case"SRU":Nt(n,"subscript",e.data.subscript||"n"),Nt(n,"connectivity",e.data.connectivity.toUpperCase()||"ht");break;case"SUP":Nt(n,"name",e.data.name||""),Nt(n,"expanded",e.data.expanded),Nt(n,"id",e.id);break;case"DAT":var r=e.data;Nt(n,"placement",r.absolute,!0),Nt(n,"display",r.attached,!1),Nt(n,"context",r.context),Nt(n,"fieldName",r.fieldName),Nt(n,"fieldData",r.fieldValue),Nt(n,"bonds",st.getBonds(t,e))}return n}(t,e)})));var n=t.frags.get(0);return n&&Nt(e,"stereoFlagPosition",n.stereoFlagPosition,null),function(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?_t(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):_t(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}({type:"molecule"},e)}function Gt(t){var e={};return Nt(e,"type",t.type),Nt(e,"atoms",[t.begin,t.end]),Nt(e,"stereo",t.stereo,0),Nt(e,"topology",t.topology,0),Nt(e,"center",t.reactingCenterStatus,0),e}function Ft(t){var e=new Tt;return t.atoms.forEach((function(t){var n,r;"rg-label"===t.type&&e.atoms.add(function(t){var e,n,r={label:"R#"};return Nt(r,"pp",{x:t.location[0],y:-t.location[1],z:t.location[2]||0}),Nt(r,"attpnt",t.attachmentPoints),Nt(r,"rglabel",(e=t.$refs.map((function(t){return parseInt(t.slice(3))})),n=0,e.forEach((function(t){n|=1<<t-1})),n)),new W(r)}(t)),"atom-list"===t.type&&e.atoms.add(function(t){var e={label:"L#"};return Nt(e,"pp",{x:t.location[0],y:-t.location[1],z:t.location[2]||0}),Nt(e,"attpnt",t.attachmentPoints),Nt(e,"atomList",{ids:t.elements.map((function(t){var e;return null===(e=N.get(t))||void 0===e?void 0:e.number})).filter((function(t){return t})),notList:t.notList}),new W(e)}(t)),t.type||e.atoms.add((Nt(r={},"label",(n=t).label),Nt(r,"alias",n.alias),Nt(r,"pp",{x:n.location[0],y:-n.location[1],z:n.location[2]||0}),Nt(r,"charge",n.charge),Nt(r,"explicitValence",n.explicitValence),Nt(r,"isotope",n.isotope),Nt(r,"radical",n.radical),Nt(r,"attpnt",n.attachmentPoints),Nt(r,"stereoLabel",n.stereoLabel),Nt(r,"stereoParity",n.stereoParity),Nt(r,"weight",n.weight),Nt(r,"ringBondCount",n.ringBondCount),Nt(r,"substitutionCount",n.substitutionCount),Nt(r,"unsaturatedAtom",Number(Boolean(n.unsaturatedAtom))),Nt(r,"hCount",n.hCount),Nt(r,"aam",n.mapping),Nt(r,"invRet",n.invRet),Nt(r,"exactChangeFlag",Number(Boolean(n.exactChangeFlag))),new W(r)))})),t.bonds&&t.bonds.forEach((function(t){return e.bonds.add((Nt(r={},"type",(n=t).type),Nt(r,"topology",n.topology),Nt(r,"reactingCenterStatus",n.center),Nt(r,"stereo",n.stereo),Nt(r,"begin",n.atoms[0]),Nt(r,"end",n.atoms[1]),new q(r)));var n,r})),t.sgroups&&t.sgroups.forEach((function(t){return e.sgroups.add(function(t){var e=new st(t.type);switch(Nt(e,"atoms",t.atoms),t.type){case"GEN":break;case"MUL":Nt(e.data,"mul",t.mul);break;case"SRU":Nt(e.data,"subscript",t.subscript),Nt(e.data,"connectivity",t.connectivity.toLowerCase());break;case"SUP":Nt(e.data,"name",t.name),Nt(e.data,"expanded",t.expanded),Nt(e,"id",t.id);break;case"DAT":Nt(e.data,"absolute",t.placement),Nt(e.data,"attached",t.display),Nt(e.data,"context",t.context),Nt(e.data,"fieldName",t.fieldName),Nt(e.data,"fieldValue",t.fieldData)}return e}(t))})),e.initHalfBonds(),e.initNeighbors(),e.markFragments(),e.bindSGroupsToFunctionalGroups(),e}function Ht(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}function zt(t){var e,n=[],r=new Set,i=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return Ht(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?Ht(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}(t.rgroups.entries());try{for(i.s();!(e=i.n()).done;){var a=(0,m.Z)(e.value,2),o=a[0],s=a[1];s.frags.forEach((function(t){return r.add(t)}));var u=Array.from(s.frags.values()).reduce((function(e,n){return e.union(t.getFragmentIds(n))}),new H);n.push({type:"rgroup",fragment:t.clone(u),center:Ut(t,u),data:{rgnumber:o,rgroup:s}})}}catch(t){i.e(t)}finally{i.f()}var l=Array.from(t.frags.keys()).filter((function(t){return!r.has(t)}));return function(t,e,n){var r=function(t,e,n){var r=new Map;return e.forEach((function(e){var i=n.getFragmentIds(e),a=!1;i.forEach((function(t){var i;null===(i=n.atoms.get(t))||void 0===i||i.sgs.forEach((function(t){a=!0;var n=r.get(t);n?n.add(e):r.set(t,new H([e]))}))})),a||t.push({type:"molecule",fragment:n.clone(i),center:Ut(n,i)})})),r}(t,e,n);H.unionIntersections(Array.from(r.values())).forEach((function(e){var r=new 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$t(t,e){switch(t.type){case"arrow":case"plus":!function(t,e){"arrow"===t.type?e.rxnArrows.add(new yt(Zt(t.data))):e.rxnPluses.add(new bt({pp:{x:t.location[0],y:-t.location[1],z:t.location[2]}}))}(t,e);break;case"simpleObject":!function(t,e){var n="circle"===t.data.mode?function(t){var e=_.dist(t.data.pos[1],t.data.pos[0]),n=t.data.pos[0];return{mode:vt.ellipse,pos:[{x:n.x-Math.abs(e),y:n.y-Math.abs(e),z:n.z-Math.abs(e)},{x:n.x+Math.abs(e),y:n.y+Math.abs(e),z:n.z+Math.abs(e)}]}}(t):t.data;e.simpleObjects.add(new Et(Zt(n)))}(t,e);break;case"molecule":var n=Ft(t);t.stereoFlagPosition&&(n.frags.get(0).stereoFlagPosition=new _(t.stereoFlagPosition)),n.mergeInto(e);break;case"rgroup":(function(t){var e,n,r=Ft(t),i=(Nt(n={},"range",(e=t.rlogic).range),Nt(n,"resth",e.resth),Nt(n,"ifthen",e.ifthen),new gt(n));return r.frags.forEach((function(t,e){i.frags.add(e)})),t.rlogic&&r.rgroups.set(t.rlogic.number,i),r})(t).mergeInto(e);break;case"text":!function(t,e){var n=Zt(t.data);e.texts.add(new 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i=0;i<e.atoms.length;++i)t.atoms.has(e.atoms[i])&&t.atoms.get(e.atoms[i]).sgs.add(e.id);return"DAT"===e.type?t.sGroupForest.insert(e,-1,[]):t.sGroupForest.insert(e),e.id},initSGroup:function(t,e){var n,r=Qt(ee(e,!0));try{for(r.s();!(n=r.n()).done;){var i=(0,m.Z)(n.value,2),a=i[0],o=i[1],s=new st(o);s.number=a,t[a]=s}}catch(t){r.e(t)}finally{r.f()}},applySGroupProp:function(t,e,n,r,i){var a,o=ee(n,!r),s=Qt(o.keys());try{for(s.s();!(a=s.n()).done;){var u=a.value;(i?t[u]:t[u].data)[e]=o.get(u)}}catch(t){s.e(t)}finally{s.f()}},applySGroupArrayProp:function(t,e,n,r){var i=Jt.parseDecimalInt(n.slice(1,4))-1,a=Jt.parseDecimalInt(n.slice(4,8)),o=function(t){for(var e=[],n=0;n<t.length;++n)e[n]=Jt.parseDecimalInt(t[n]);return e}(Jt.partitionLineFixed(n.slice(8),3,!0));if(o.length!==a)throw new Error("File format invalid");r&&(o=o.map((function(t){return 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e=Jt.partitionLine(t,Jt.fmtInfo.atomListHeaderPartition),n=Jt.parseDecimalInt(e[0])-1,r="T"===e[2].trim(),i=Jt.parseDecimalInt(e[4].trim()),a=t.slice(Jt.fmtInfo.atomListHeaderLength),o=[],s=Jt.fmtInfo.atomListHeaderItemLength,u=0;u<i;++u)o[u]=Jt.parseDecimalInt(a.slice(u*s,(u+1)*s-1));return{aid:n,atomList:new D({notList:r,ids:o})}}function Oe(t,e){var n,r=new Tt,i=Jt.parseDecimalInt(e[0]),a=Jt.parseDecimalInt(e[1]),o=Jt.parseDecimalInt(e[2]),s=1===Jt.parseDecimalInt(e[4]),u=0===Jt.parseDecimalInt(e[4]),l=Jt.parseDecimalInt(e[5]),c=Jt.parseDecimalInt(e[10]),d=0,h=t.slice(d,d+i);d+=i;var f=t.slice(d,d+a);d+=a;var p=t.slice(d,d+o);d+=o+l,h.map(we).forEach((function(t){return r.atoms.add(t)})),f.map(xe).forEach((function(t){t.stereo&&s&&(r.atoms.get(t.begin).stereoLabel=F.Abs),t.stereo&&u&&(r.atoms.get(t.begin).stereoLabel="".concat(F.And,"1")),r.bonds.add(t)})),p.map(Ee).forEach((function(t){r.atoms.get(t.aid).atomList=t.atomList,r.atoms.get(t.aid).label="L#"}));var m={},g={},v=function(t,e,n,r,i,a){for(var o=new St;n<r;){var s=e[n];if("A"===s.charAt(0)){var u=e[++n],l=/'.+'/.test(u);l&&!o.get("pseudo")&&o.set("pseudo",new St),l||o.get("alias")||o.set("alias",new St),o.get(l?"pseudo":"alias").set(Jt.parseDecimalInt(s.slice(3))-1,u)}else if("M"===s.charAt(0)){var c=s.slice(3,6),d=s.slice(6);if("END"===c)break;if("CHG"===c)o.get("charge")||o.set("charge",be.readKeyValuePairs(d));else if("RAD"===c)o.get("radical")||o.set("radical",be.readKeyValuePairs(d));else if("ISO"===c)o.get("isotope")||o.set("isotope",be.readKeyValuePairs(d));else if("RBC"===c)o.get("ringBondCount")||o.set("ringBondCount",be.readKeyValuePairs(d));else if("SUB"===c)o.get("substitutionCount")||o.set("substitutionCount",be.readKeyValuePairs(d));else if("UNS"===c)o.get("unsaturatedAtom")||o.set("unsaturatedAtom",be.readKeyValuePairs(d));else if("RGP"===c){o.get("rglabel")||o.set("rglabel",new St);for(var h=o.get("rglabel"),f=be.readKeyMultiValuePairs(d),p=0;p<f.length;p++){var 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W(o)}function Te(t){var e,n,r,i,a=Ze(t),o={begin:Jt.parseDecimalInt(a[2])-1,end:Jt.parseDecimalInt(a[3])-1,type:Jt.fmtInfo.bondTypeMap[Jt.parseDecimalInt(a[1])]};for(a.splice(0,4),i=0;i<a.length;++i)n=(e=Ne(a[i],"="))[0],r=e[1],"CFG"===n?(o.stereo=Jt.fmtInfo.v30bondStereoMap[Jt.parseDecimalInt(r)],o.type===q.PATTERN.TYPE.DOUBLE&&o.stereo===q.PATTERN.STEREO.EITHER&&(o.stereo=q.PATTERN.STEREO.CIS_TRANS)):"TOPO"===n?o.topology=Jt.fmtInfo.bondTopologyMap[Jt.parseDecimalInt(r)]:"RXCTR"===n?o.reactingCenterStatus=Jt.parseDecimalInt(r):"STBOX"===n&&(o.stereoCare=Jt.parseDecimalInt(r));return new q(o)}function ke(t,e,n){for(n++;"M  V30 END COLLECTION"!==e[n].trim();)n++;return++n}function Be(t,e,n,r,i){var a,o="";for(i++;i<e.length;){if("END SGROUP"===(o=De(e[i++]).trim()).trim())return i;for(;"-"===o.charAt(o.length-1);)o=(o.substr(0,o.length-1)+De(e[i++])).trim();var s=Ie(o),u=s[1],l=new st(u);l.number=s[0]-0,l.type=u,l.label=s[2]-0,n[l.number]=l;for(var c={},d=3;d<s.length;++d){var h=Ne(s[d],"=");if(2!==h.length)throw new Error("A record of form AAA=BBB or AAA=(...) expected, got '"+s[d]+"'");var f=h[0];f in c||(c[f]=[]),c[f].push(h[1])}l.atoms=Le(c.ATOMS[0],-1),c.PATOMS&&(l.patoms=Le(c.PATOMS[0],-1)),l.bonds=c.BONDS?Le(c.BONDS[0],-1):[];var p=c.BRKXYZ;if(l.brkxyz=[],p)for(var m=0;m<p.length;++m)l.brkxyz.push(Le(p[m]));c.MULT&&(l.data.subscript=c.MULT[0]-0),c.LABEL&&(l.data.subscript=c.LABEL[0].trim()),c.CONNECT&&(l.data.connectivity=c.CONNECT[0].toLowerCase()),c.FIELDDISP&&be.applyDataSGroupInfo(l,'"'===(a=c.FIELDDISP[0])[0]&&'"'===a[a.length-1]?a.substr(1,a.length-2):a),c.FIELDDATA&&be.applyDataSGroupData(l,c.FIELDDATA[0],!0),c.FIELDNAME&&be.applyDataSGroupName(l,c.FIELDNAME[0]),c.QUERYTYPE&&be.applyDataSGroupQuery(l,c.QUERYTYPE[0]),c.QUERYOP&&be.applyDataSGroupQueryOp(l,c.QUERYOP[0]),be.loadSGroup(t,l,r),c.ESTATE&&be.applyDataSGroupExpand(l,c.ESTATE[0])}throw new Error("S-group declaration incomplete.")}function Ce(t,e){var n=new Tt,r=0;if("M  V30 BEGIN CTAB"!==t[r++].trim())throw Error("CTAB V3000 invalid");if("M  V30 COUNTS"!==t[r].slice(0,13))throw Error("CTAB V3000 invalid");var i=t[r].slice(14).split(" "),a=1===Jt.parseDecimalInt(i[4]);if("M  V30 BEGIN ATOM"===t[++r].trim()){var o;for(r++;r<t.length&&"END ATOM"!==(o=De(t[r++]).trim());){for(;"-"===o.charAt(o.length-1);)o=(o.substring(0,o.length-1)+De(t[r++])).trim();n.atoms.add(Pe(o))}if("M  V30 BEGIN BOND"===t[r].trim())for(r++;r<t.length&&"END BOND"!==(o=De(t[r++]).trim());){for(;"-"===o.charAt(o.length-1);)o=(o.substring(0,o.length-1)+De(t[r++])).trim();var s=Te(o);s.stereo&&a&&(n.atoms.get(s.begin).stereoLabel="abs"),n.bonds.add(s)}for(var u={},l={};"M  V30 END CTAB"!==t[r].trim();)if("M  V30 BEGIN COLLECTION"===t[r].trim())r=ke(0,t,r);else{if("M  V30 BEGIN SGROUP"!==t[r].trim())throw Error("CTAB V3000 invalid");r=Be(n,t,u,l,r)}}if("M  V30 END CTAB"!==t[r++].trim())throw Error("CTAB V3000 invalid");return e||Me(n,t.slice(r)),n}function Me(t,e){for(var n={},r={},i=0;i<e.length&&0===e[i].search("M  V30 BEGIN RGROUP");){var a=e[i++].split(" ").pop();for(n[a]=[],r[a]={};;){var o=e[i].trim();if(0!==o.search("M  V30 RLOGIC")){if("M  V30 BEGIN CTAB"!==o)throw Error("CTAB V3000 invalid");for(var s=0;s<e.length&&"M  V30 END CTAB"!==e[i+s].trim();++s);var u=Ce(e.slice(i,i+s+1),!0);if(n[a].push(u),"M  V30 END RGROUP"===e[i=i+s+1].trim()){i++;break}}else{var l=(o=o.slice(13)).trim().split(/\s+/g),c=Jt.parseDecimalInt(l[0]),d=Jt.parseDecimalInt(l[1]),h=l.slice(2).join(" "),f={};c>0&&(f.ifthen=c),f.resth=1===d,f.range=h,r[a]=f,i++}}}Object.keys(n).forEach((function(e){n[e].forEach((function(n){n.rgroups.set(e,new gt(r[e]));var i=n.frags.add({});n.rgroups.get(e).frags.add(i),n.atoms.forEach((function(t){t.fragment=i})),n.mergeInto(t)}))}))}function Ze(t){for(var e=[],n=0,r=0,i=-1,a=!1;r<t.length;r+=1){var o=t[r];if("NOT"===t.substr(r,3)){var s=t.indexOf("]");e.push(t.slice(r,s+1)),i=r=s+1}else"("===o?n+=1:")"===o?n-=1:'"'===o?a=!a:a||" "!==t[r]||0!==n||(r>i+1&&e.push(t.slice(i+1,r)),i=r)}return r>i+1&&e.push(t.slice(i+1,r)),e}function Ne(t,e){var n=t.indexOf(e);return[t.slice(0,n),t.slice(n+1)]}function Ie(t){for(var e=[],n=0,r=!1,i=0;i<t.length;++i){var a=t.charAt(i);'"'===a?r=!r:r||("("===a?n++:")"===a?n--:" "===a&&0===n&&(e.push(t.slice(0,i)),t=t.slice(i+1).trim(),i=0))}if(0!==n)throw new Error("Brace balance broken. S-group properies invalid!");return t.length>0&&e.push(t.trim()),e}function Le(t,e){if(!t)return null;var n=[],r=(t=(t=t.trim()).substr(1,t.length-2)).split(" ");e=e||0;for(var i=1;i<r.length;++i){var a=parseInt(r[i]);isNaN(a)||n.push(a+e)}return n}function De(t){if("M  V30 "!==t.slice(0,7))throw new Error("Prefix invalid");return t.slice(7)}var _e={parseCTabV3000:Ce,readRGroups3000:Me,parseRxn3000:function(t,e){var n=(t=t.slice(4))[0].split(/\s+/g).slice(3),r=n[0]-0,i=n[1]-0,a=n.length>2?n[2]-0:0;function o(e){for(var n=e;n<t.length;++n)if("M  V30 END CTAB"===t[n].trim())return n}function s(e){for(var n=e;n<t.length;++n)if("M  V30 END RGROUP"===t[n].trim())return n}for(var u=[],l=[],c=[],d=null,h=[],f=0;f<t.length;++f){var p,m=t[f].trim();if(m.startsWith("M  V30 COUNTS"));else{if("M  END"===m)break;if("M  V30 BEGIN PRODUCT"===m)d=l;else if("M  V30 END PRODUCT"===m)d=null;else if("M  V30 BEGIN REACTANT"===m)d=u;else if("M  V30 END REACTANT"===m)d=null;else if("M  V30 BEGIN 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a=e.atoms.get(r.begin),o=e.atoms.get(r.end);(a.sgs.has(t.id)&&!o.sgs.has(t.id)||o.sgs.has(t.id)&&!a.sgs.has(t.id))&&n.push(i)}),t),0!==n.length&&2!==n.length)throw{id:t.id,"error-type":"cross-bond-number",message:"Unsupported cross-bonds number"};t.bonds=n},SUP:function(t,e){var n=[];e.bonds.forEach((function(r,i){var a=e.atoms.get(r.begin),o=e.atoms.get(r.end);(a.sgs.has(t.id)&&!o.sgs.has(t.id)||o.sgs.has(t.id)&&!a.sgs.has(t.id))&&n.push(i)}),t),t.bonds=n},DAT:function(t,e){t.atoms=st.getAtoms(e,t)},GEN:function(t,e){}},Fe={MUL:function(t,e,n,r,i){var a=(n[t.id]+"").padStart(3),o=[];o=(o=(o=o.concat(He("SAL",a,Array.from(t.atomSet.values()),r))).concat(He("SPA",a,Array.from(t.parentAtomSet.values()),r))).concat(He("SBL",a,t.bonds,i));var s="M  SMT "+a+" "+t.data.mul;return o.push(s),(o=o.concat(ze(e,t,a))).join("\n")},SRU:function(t,e,n,r,i){var a=(n[t.id]+"").padStart(3),o=[];return(o=(o=(o=o.concat(He("SAL",a,t.atoms,r))).concat(He("SBL",a,t.bonds,i))).concat(ze(e,t,a))).join("\n")},SUP:function(t,e,n,r,i){var a=(n[t.id]+"").padStart(3),o=[];return o=(o=o.concat(He("SAL",a,t.atoms,r))).concat(He("SBL",a,t.bonds,i)),t.data.name&&""!==t.data.name&&o.push("M  SMT "+a+" "+t.data.name),o.join("\n")},DAT:function(t,e,n,r){var i=(n[t.id]+"").padStart(3),a=t.data,o=t.pp;a.absolute||(o=o.sub(st.getMassCentre(e,t.atoms)));var s=[];s=s.concat(He("SAL",i,t.atoms,r));var u="M  SDT "+i+" "+(a.fieldName||"").padEnd(30)+(a.fieldType||"").padStart(2)+(a.units||"").padEnd(20)+(a.query||"").padStart(2);a.queryOp&&(u+=a.queryOp.padEnd(15)),s.push(u);var l,c="M  SDD "+i+" "+Jt.paddedNum(o.x,10,4)+Jt.paddedNum(-o.y,10,4)+"    "+(a.attached?"A":"D")+(a.absolute?"A":"R")+(a.showUnits?"U":" ")+"   "+(a.nCharnCharsToDisplay>=0?Jt.paddedNum(a.nCharnCharsToDisplay,3):"ALL")+"  1   "+(a.tagChar||" ")+"  "+Jt.paddedNum(a.daspPos,1)+"  ";return s.push(c),(l=a.fieldValue,l.replace(Ue,"\n")).replace(/\n*$/,"").split("\n").forEach((function(t){for(;t.length>69;)s.push("M  SCD "+i+" "+t.slice(0,69)),t=t.slice(69);s.push("M  SED "+i+" "+t)})),s.join("\n")},GEN:function(t,e,n,r,i){var a=(n[t.id]+"").padStart(3),o=[];return(o=(o=(o=o.concat(He("SAL",a,t.atoms,r))).concat(He("SBL",a,t.bonds,i))).concat(ze(e,t,a))).join("\n")}};function He(t,e,n,r){if(!n)return[];for(var i=[],a=0;a<Math.floor((n.length+14)/15);++a){for(var o=Math.min(n.length-15*a,15),s="M  "+t+" "+e+" "+Jt.paddedNum(o,2),u=0;u<o;++u)s+=" "+Jt.paddedNum(r[n[15*a+u]],3);i.push(s)}return i}function ze(t,e,n){var r=new H(e.atoms),i=st.getCrossBonds(t,r);st.bracketPos(e,t,i);for(var a=e.bracketBox,o=e.bracketDir,s=o.rotateSC(1,0),u=st.getBracketParameters(t,i,r,a,o,s),l=[],c=0;c<u.length;++c){for(var d=u[c],h=d.c.addScaled(d.n,-.5*d.h).yComplement(),f=d.c.addScaled(d.n,.5*d.h).yComplement(),p="M  SDI 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0===n||n.sGroupForest.getSGroupsBFS().reverse().forEach((function(n){var o=r.sgroups.get(n),s=!1;try{Ve.prepareForSaving[o.type](o,r)}catch(e){if(!t||"number"!=typeof e.id)throw new Error("Error: ".concat(e.message));s=!0}(s||!e&&/^INDIGO_.+_DESC$/i.test(o.data.fieldName))&&(a+=+s,i.push(o.id))}),this),a)throw new Error("Warning: "+a+" invalid S-groups were detected. They will be omitted.");for(var o=0;o<i.length;++o)null==r||r.sGroupDelete(i[o])}},{key:"getCTab",value:function(t,e){return this.molecule=t.clone(),this.prepareSGroups(!1,!1),this.molfile="",this.writeCTab2000(e),this.molfile}},{key:"saveMolecule",value:function(e,n,r,i){var a=this;if(this.reaction=e.hasRxnArrow(),this.molfile=""+e.name,this.reaction){if(e.rgroups.size>0)throw new Error("Reactions with r-groups are not supported at the moment");var o=e.getComponents(),s=o.reactants,u=o.products,l=s.concat(u);this.molfile="$RXN\n"+e.name+"\n\n\n"+Jt.paddedNum(s.length,3)+Jt.paddedNum(u.length,3)+Jt.paddedNum(0,3)+"\n";for(var c=0;c<l.length;++c){var d=new t,h=e.clone(l[c],null,!0),f=d.saveMolecule(h,!1,!0);this.molfile+="$MOL\n"+f}return this.molfile}if(e.rgroups.size>0){if(!r){var p=(new t).getCTab(e.getScaffold(),e.rgroups);return this.molfile="$MDL  REV  1\n$MOL\n$HDR\n"+e.name+"\n\n\n$END HDR\n",this.molfile+="$CTAB\n"+p+"$END CTAB\n",e.rgroups.forEach((function(n,r){a.molfile+="$RGP\n",a.writePaddedNumber(r,3),a.molfile+="\n",n.frags.forEach((function(n){var r=(new t).getCTab(e.getFragment(n));a.molfile+="$CTAB\n"+r+"$END CTAB\n"})),a.molfile+="$END RGP\n"})),this.molfile+="$END MOL\n",this.molfile}e=e.getScaffold()}return this.molecule=e.clone(),this.prepareSGroups(n,i),this.writeHeader(),this.writeCTab2000(),this.molfile}},{key:"writeHeader",value:function(){var t=new Date;this.writeCR(),this.writeWhiteSpace(2),this.write("Ketcher"),this.writeWhiteSpace(),this.writeCR((t.getMonth()+1+"").padStart(2)+(t.getDate()+"").padStart(2)+(t.getFullYear()%100+"").padStart(2)+(t.getHours()+"").padStart(2)+(t.getMinutes()+"").padStart(2)+"2D 1   1.00000     0.00000     0"),this.writeCR()}},{key:"write",value:function(t){this.molfile+=t}},{key:"writeCR",value:function(t){0===arguments.length&&(t=""),this.molfile+=t+"\n"}},{key:"writeWhiteSpace",value:function(){var t=arguments.length>0&&void 0!==arguments[0]?arguments[0]:0;0===arguments.length&&(t=1),this.write(" ".repeat(Math.max(t,0)))}},{key:"writePadded",value:function(t,e){this.write(t),this.writeWhiteSpace(e-t.length)}},{key:"writePaddedNumber",value:function(t,e){var n=(t-0).toString();this.writeWhiteSpace(e-n.length),this.write(n)}},{key:"writePaddedFloat",value:function(t,e,n){this.write(Jt.paddedNum(t,e,n))}},{key:"writeCTab2000Header",value:function(){this.writePaddedNumber(this.molecule.atoms.size,3),this.writePaddedNumber(this.molecule.bonds.size,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3);var t=Array.from(this.molecule.frags.values()).some((function(t){return!!t&&t.enhancedStereoFlag===Y.Abs}));this.writePaddedNumber(t?1:0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(999,3),this.writeCR(" V2000")}},{key:"writeCTab2000",value:function(t){var e=this;this.writeCTab2000Header(),this.mapping={};var n=1,r=[],i=[];for(this.molecule.atoms.forEach((function(t,a){var o=t.label;null!=t.atomList?(o="L",r.push(a)):t.pseudo?t.pseudo.length>3&&(o="A",i.push({id:a,value:"'".concat(t.pseudo,"'")})):t.alias?i.push({id:a,value:t.alias}):N.get(t.label)||-1!==["A","Q","X","*","R#"].indexOf(t.label)||(o="C",i.push({id:a,value:t.label})),e.writeAtom(t,o),e.mapping[a]=n++}),this),this.bondMapping={},n=1,this.molecule.bonds.forEach((function(t,r){e.bondMapping[r]=n++,e.writeBond(t)}),this);i.length>0;)this.writeAtomProps(i[0]),i.splice(0,1);var a=[],o=[],s=[],u=[],l=[],c=[],d=[],h=[],f=[];this.molecule.atoms.forEach((function(t,e){if(0!==t.charge&&a.push([e,t.charge]),0!==t.isotope&&o.push([e,t.isotope]),0!==t.radical&&s.push([e,t.radical]),null!=t.rglabel&&"R#"===t.label)for(var n=0;n<32;n++)t.rglabel&1<<n&&u.push([e,n+1]);null!=t.attpnt&&c.push([e,t.attpnt]),0!==t.ringBondCount&&d.push([e,t.ringBondCount]),0!==t.substitutionCount&&f.push([e,t.substitutionCount]),0!==t.unsaturatedAtom&&h.push([e,t.unsaturatedAtom])})),t&&t.forEach((function(t,e){if(t.resth||t.ifthen>0||t.range.length>0){var n="  1 "+Jt.paddedNum(e,3)+" "+Jt.paddedNum(t.ifthen,3)+" "+Jt.paddedNum(t.resth?1:0,3)+"   "+t.range;l.push(n)}})),this.writeAtomPropList("M  CHG",a),this.writeAtomPropList("M  ISO",o),this.writeAtomPropList("M  RAD",s),this.writeAtomPropList("M  RGP",u);for(var p=0;p<l.length;++p)this.write("M  LOG"+l[p]+"\n");if(this.writeAtomPropList("M  APO",c),this.writeAtomPropList("M  RBC",d),this.writeAtomPropList("M  SUB",f),this.writeAtomPropList("M  UNS",h),r.length>0)for(var m=0;m<r.length;++m){var g=r[m],v=this.molecule.atoms.get(g).atomList;this.write("M  ALS"),this.writePaddedNumber(g+1,4),this.writePaddedNumber(v.ids.length,3),this.writeWhiteSpace(),this.write(v.notList?"T":"F");for(var y=v.labelList(),b=0;b<y.length;++b)this.writeWhiteSpace(),this.writePadded(y[b],3);this.writeWhiteSpace(),this.writeCR()}var w={},x=1,E={};this.molecule.sGroupForest.getSGroupsBFS().forEach((function(t){E[x]=t,w[t]=x++}));for(var O=1;O<x;++O){var A=E[O],S=this.molecule.sgroups.get(A);this.write("M  STY"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(O,3),this.writeWhiteSpace(1),this.writePadded(S.type,3),this.writeCR(),this.write("M  SLB"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(O,3),this.writeWhiteSpace(1),this.writePaddedNumber(O,3),this.writeCR();var R=this.molecule.sGroupForest.parent.get(A);if(R>=0&&(this.write("M  SPL"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(O,3),this.writeWhiteSpace(1),this.writePaddedNumber(w[R],3),this.writeCR()),"SRU"===S.type&&S.data.connectivity){var P=" ".concat(O.toString().padStart(3)," ").concat((S.data.connectivity||"").padEnd(3));this.write("M  SCN"),this.writePaddedNumber(1,3),this.write(P.toUpperCase()),this.writeCR()}"SRU"===S.type&&(this.write("M  SMT "),this.writePaddedNumber(O,3),this.writeWhiteSpace(),this.write(S.data.subscript||"n"),this.writeCR()),this.writeCR(Ve.saveToMolfile[S.type](S,this.molecule,w,this.mapping,this.bondMapping))}var T=[];if(this.molecule.sgroups.forEach((function(t){t.data.expanded&&T.push(t.id+1)})),T.length){var k="M  SDS EXP  ".concat(T.length,"   ").concat(T.join("   "));this.writeCR(k)}this.writeCR("M  END")}},{key:"writeAtom",value:function(t,e){var n;this.writePaddedFloat(t.pp.x,10,4),this.writePaddedFloat(-t.pp.y,10,4),this.writePaddedFloat(t.pp.z,10,4),this.writeWhiteSpace(),this.writePadded(e,3),this.writePaddedNumber(0,2),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===t.hCount&&(t.hCount=0),this.writePaddedNumber(t.hCount,3),void 0===t.stereoCare&&(t.stereoCare=0),this.writePaddedNumber(t.stereoCare,3),n=t.explicitValence<0?0:0===t.explicitValence?15:t.explicitValence,this.writePaddedNumber(n,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===t.aam&&(t.aam=0),this.writePaddedNumber(t.aam,3),void 0===t.invRet&&(t.invRet=0),this.writePaddedNumber(t.invRet,3),void 0===t.exactChangeFlag&&(t.exactChangeFlag=0),this.writePaddedNumber(t.exactChangeFlag,3),this.writeCR()}},{key:"writeBond",value:function(t){this.writePaddedNumber(this.mapping[t.begin],3),this.writePaddedNumber(this.mapping[t.end],3),this.writePaddedNumber(t.type,3),void 0===t.stereo&&(t.stereo=0),this.writePaddedNumber(t.stereo,3),this.writePadded(t.xxx,3),void 0===t.topology&&(t.topology=0),this.writePaddedNumber(t.topology,3),void 0===t.reactingCenterStatus&&(t.reactingCenterStatus=0),this.writePaddedNumber(t.reactingCenterStatus,3),this.writeCR()}},{key:"writeAtomProps",value:function(t){this.write("A  "),this.writePaddedNumber(t.id+1,3),this.writeCR(),this.writeCR(t.value)}},{key:"writeAtomPropList",value:function(t,e){for(var n=this;e.length>0;){for(var r=[];e.length>0&&r.length<8;)r.push(e[0]),e.splice(0,1);this.write(t),this.writePaddedNumber(r.length,3),r.forEach((function(t){n.writeWhiteSpace(),n.writePaddedNumber(n.mapping[t[0]],3),n.writeWhiteSpace(),n.writePaddedNumber(t[1],3)})),this.writeCR()}}}]),t}();function Ye(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function qe(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Ye(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Ye(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}var $e=function(){function t(e){(0,r.Z)(this,t),this.options=qe(qe({},t.DefaultOptions),e)}return(0,i.Z)(t,[{key:"deserialize",value:function(t){var e=new We,n=null==t?void 0:t.split(/\r\n|[\n\r]/g);try{return e.parseCTFile(n,this.options.reactionRelayout)}catch(t){if(this.options.badHeaderRecover){try{return e.parseCTFile(n.slice(1),this.options.reactionRelayout)}catch(t){}try{return e.parseCTFile([""].concat(n),this.options.reactionRelayout)}catch(t){}}throw t}}},{key:"serialize",value:function(t){return(new We).saveMolecule(t,this.options.ignoreErrors,this.options.noRgroups,this.options.preserveIndigoDesc)}}]),t}();function Xe(t,e,n){this.molecule=t,this.bonds=new St,this.getNeighbors=e,this.context=n}function Ke(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}function Je(t,e,n,r){var i=this;this.molecule=t,this.atom_data=e,this.components=n,this.nComponentsInReactants=-1,this.nReactants=r,this.vertices=new Array(this.molecule.atoms.size),this.molecule.atoms.forEach((function(t,e){i.vertices[e]=new Je.VertexDesc}),this),this.edges=new Array(this.molecule.bonds.size),this.molecule.bonds.forEach((function(t,e){i.edges[e]=new Je.EdgeDesc}),this),this.v_seq=[]}function Qe(t,e,n){this.molecule=t,this.atoms=new St,this.getNeighbors=e,this.context=n}function tn(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}function en(){this.smiles="",this.writtenAtoms=[],this.writtenComponents=0,this.ignoreErrors=!1}function nn(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function rn(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?nn(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):nn(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}(0,a.Z)($e,"DefaultOptions",{badHeaderRecover:!1,ignoreErrors:!1,noRgroups:!1,preserveIndigoDesc:!1,reactionRelayout:!1}),Xe.PARITY={NONE:0,CIS:1,TRANS:2},Xe.prototype.each=function(t){this.bonds.forEach(t)},Xe.prototype.getParity=function(t){return this.bonds.get(t).parity},Xe.prototype.getSubstituents=function(t){return this.bonds.get(t).substituents},Xe.prototype.sameside=function(t,e,n,r){var i=_.diff(t,e),a=new _(-i.y,i.x);if(!a.normalize())return 0;var o=_.diff(n,t),s=_.diff(r,e);if(!o.normalize())return 0;if(!s.normalize())return 0;var u=_.dot(o,a),l=_.dot(s,a);return Math.abs(u)<.001||Math.abs(l)<.001?0:u*l>0?1:-1},Xe.prototype.samesides=function(t,e,n,r){return this.sameside(this.molecule.atoms.get(t).pp,this.molecule.atoms.get(e).pp,this.molecule.atoms.get(n).pp,this.molecule.atoms.get(r).pp)},Xe.prototype.sortSubstituents=function(t){var e=this.molecule.atoms.get(t[0]).pureHydrogen(),n=t[1]<0||this.molecule.atoms.get(t[1]).pureHydrogen(),r=this.molecule.atoms.get(t[2]).pureHydrogen(),i=t[3]<0||this.molecule.atoms.get(t[3]).pureHydrogen();return!(e&&n||r&&i||(n?t[1]=-1:e?(t[0]=t[1],t[1]=-1):t[0]>t[1]&&Ke(t,0,1),i?t[3]=-1:r?(t[2]=t[3],t[3]=-1):t[2]>t[3]&&Ke(t,2,3),0))},Xe.prototype.isGeomStereoBond=function(t,e){var n=this.molecule.bonds.get(t);if(n.type!==q.PATTERN.TYPE.DOUBLE)return!1;var r=this.molecule.atoms.get(n.begin).label,i=this.molecule.atoms.get(n.end).label;if("C"!==r&&"N"!==r&&"Si"!==r&&"Ge"!==r)return!1;if("C"!==i&&"N"!==i&&"Si"!==i&&"Ge"!==i)return!1;var a,o,s=this.getNeighbors.call(this.context,n.begin),u=this.getNeighbors.call(this.context,n.end);if(s.length<2||s.length>3||u.length<2||u.length>3)return!1;for(e[0]=-1,e[1]=-1,e[2]=-1,e[3]=-1,a=0;a<s.length;a++)if((o=s[a]).bid!==t){if(this.molecule.bonds.get(o.bid).type!==q.PATTERN.TYPE.SINGLE)return!1;-1===e[0]?e[0]=o.aid:e[1]=o.aid}for(a=0;a<u.length;a++)if((o=u[a]).bid!==t){if(this.molecule.bonds.get(o.bid).type!==q.PATTERN.TYPE.SINGLE)return!1;-1===e[2]?e[2]=o.aid:e[3]=o.aid}return!(-1!==e[1]&&-1!==this.samesides(n.begin,n.end,e[0],e[1])||-1!==e[3]&&-1!==this.samesides(n.begin,n.end,e[2],e[3]))},Xe.prototype.build=function(t){var e=this;this.molecule.bonds.forEach((function(n,r){var i={parity:0,substituents:[]};if(e.bonds.set(r,i),(!Array.isArray(t)||!t[r])&&e.isGeomStereoBond(r,i.substituents)&&e.sortSubstituents(i.substituents)){var a=e.samesides(n.begin,n.end,i.substituents[0],i.substituents[2]);1===a?i.parity=Xe.PARITY.CIS:-1===a&&(i.parity=Xe.PARITY.TRANS)}}))},Je.VertexDesc=function(){this.dfs_state=0,this.parent_vertex=0,this.parent_edge=0,this.branches=0},Je.EdgeDesc=function(){this.opening_cycles=0,this.closing_cycle=0},Je.SeqElem=function(t,e,n){this.idx=t,this.parent_vertex=e,this.parent_edge=n},Je.prototype.walk=function(){for(var t,e,n=this,r=[],i=0,a=0;;){if(r.length<1){for(var o=-1;i<this.components.length&&-1===o;)null===(o=this.components[i].find((function(t){return 0===n.vertices[t].dfs_state&&(o=t,!0)})))&&(o=-1,i++),i===this.nReactants&&(this.nComponentsInReactants=a);if(o<-1&&this.molecule.atoms.find((function(t){return 0===n.vertices[t].dfs_state&&(o=t,!0)})),-1===o)break;this.vertices[o].parent_vertex=-1,this.vertices[o].parent_edge=-1,r.push(o),a++}var s=r.pop(),u=this.vertices[s].parent_vertex,l=new Je.SeqElem(s,u,this.vertices[s].parent_edge);this.v_seq.push(l),this.vertices[s].dfs_state=2;var c=this.atom_data[s];for(t=0;t<c.neighbours.length;t++){var d=c.neighbours[t].aid,h=c.neighbours[t].bid;if(d!==u)if(2===this.vertices[d].dfs_state){for(this.edges[h].closing_cycle=1,e=s;-1!==e&&this.vertices[e].parent_vertex!==d;)e=this.vertices[e].parent_vertex;if(-1===e)throw new Error("cycle unwind error");this.edges[this.vertices[e].parent_edge].opening_cycles++,this.vertices[s].branches++,l=new Je.SeqElem(d,s,h),this.v_seq.push(l)}else{if(1===this.vertices[d].dfs_state){if(-1===(e=r.indexOf(d)))throw new Error("internal: removing vertex from stack");r.splice(e,1);var f=this.vertices[d].parent_vertex;f>=0&&this.vertices[f].branches--}this.vertices[s].branches++,this.vertices[d].parent_vertex=s,this.vertices[d].parent_edge=h,this.vertices[d].dfs_state=1,r.push(d)}}}},Je.prototype.edgeClosingCycle=function(t){return 0!==this.edges[t].closing_cycle},Je.prototype.numBranches=function(t){return this.vertices[t].branches},Je.prototype.numOpeningCycles=function(t){return this.edges[t].opening_cycles},Je.prototype.toString=function(){var t="";return this.v_seq.forEach((function(e){t+=e.idx+" -> "})),t+="*"},Qe.prototype.each=function(t,e){this.atoms.forEach(t,e)},Qe.prototype.buildFromBonds=function(t){var e=this,n=this.molecule.atoms,r=this.molecule.bonds,i=new H;n.forEach((function(t,a){var o=e.getNeighbors.call(e.context,a);if(2!==o.length)return!1;var s=o[0],u=o[1];if([a,s.aid,u.aid].findIndex((function(t){return["C","Si"].indexOf(n.get(t).label)<0}),e)>=0)return!1;if([s.bid,u.bid].findIndex((function(t){return r.get(t).type!==q.PATTERN.TYPE.DOUBLE}),e)>=0)return!1;var l=e.getNeighbors.call(e.context,s.aid).filter((function(t){return t.aid!==a})),c=e.getNeighbors.call(e.context,u.aid).filter((function(t){return t.aid!==a}));return!(l.length<1||l.length>2||c.length<1||c.length>2||l.concat(c).findIndex((function(t){return r.get(t.bid).type!==q.PATTERN.TYPE.SINGLE}),e)>=0||l.concat(c).findIndex((function(t){return r.get(t.bid).stereo===q.PATTERN.STEREO.EITHER}),e)>=0||(i.add(s.aid).add(u.aid),0))})),i.size>0&&n.forEach((function(t,n){if(!i.has(n)){var r=e.getNeighbors.call(e.context,n),a=!1;r.find((function(t){var e=this.molecule.bonds.get(t.bid);return e.type===q.PATTERN.TYPE.SINGLE&&e.begin===n&&(e.stereo===q.PATTERN.STEREO.UP||e.stereo===q.PATTERN.STEREO.DOWN)&&(a=!0,!0)}),e),a&&e.buildOneCenter(n)}}))},Qe.allowed_stereocenters=[{elem:"C",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"C",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:4,n_double_bonds:2,implicit_degree:4},{elem:"S",charge:1,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:3,n_double_bonds:1,implicit_degree:3},{elem:"P",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"P",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"P",charge:0,degree:4,n_double_bonds:1,implicit_degree:4}],Qe.prototype.buildOneCenter=function(t){var e=this,n=this.molecule.atoms.get(t),r=this.getNeighbors.call(this.context,t),i=r.length,a=-1,o={group:0,type:0,pyramid:[]},s=[],u=0,l=0;o.pyramid[0]=-1,o.pyramid[1]=-1,o.pyramid[2]=-1,o.pyramid[3]=-1;var c=0;if(i>4)throw new Error("stereocenter with %d bonds are not supported"+i);if(r.forEach((function(t,r){var i=e.molecule.atoms.get(t.aid),a=e.molecule.bonds.get(t.bid);if(s[r]={edge_idx:t.bid,nei_idx:t.aid,rank:t.aid,vec:_.diff(i.pp,n.pp).yComplement()},i.pureHydrogen()?(c++,s[r].rank=1e4):"H"===i.label&&(s[r].rank=5e3),!s[r].vec.normalize())throw new Error("zero bond length");if(a.type===q.PATTERN.TYPE.TRIPLE)throw new Error("non-single bonds not allowed near stereocenter");if(a.type===q.PATTERN.TYPE.AROMATIC)throw new Error("aromatic bonds not allowed near stereocenter");a.type===q.PATTERN.TYPE.DOUBLE&&l++})),Qe.allowed_stereocenters.find((function(t){return t.elem===n.label&&t.charge===n.charge&&t.degree===i&&t.n_double_bonds===l&&(a=t.implicit_degree,!0)})),-1===a)throw new Error("unknown stereocenter configuration: "+n.label+", charge "+n.charge+", "+i+" bonds ("+l+" double)");if(4===i&&c>1)throw new Error(c+" hydrogens near stereocenter");if(3===i&&4===a&&c>0)throw new Error("have hydrogen(s) besides implicit hydrogen near stereocenter");if(4===i){s[0].rank>s[1].rank&&tn(s,0,1),s[1].rank>s[2].rank&&tn(s,1,2),s[2].rank>s[3].rank&&tn(s,2,3),s[1].rank>s[2].rank&&tn(s,1,2),s[0].rank>s[1].rank&&tn(s,0,1),s[1].rank>s[2].rank&&tn(s,1,2);for(var d,h,f=-1,p=-1,m=-1,g=-1,v=0,y=0;y<4;y++){var b=this.getBondStereo(t,s[y].edge_idx);if(b===q.PATTERN.STEREO.UP||b===q.PATTERN.STEREO.DOWN){f=y,v=b;break}}if(-1===f)throw new Error("none of 4 bonds going from stereocenter is stereobond");if(-1===p&&((d=Qe.xyzzy(s[f].vec,s[(f+1)%4].vec,s[(f+2)%4].vec))+(h=Qe.xyzzy(s[f].vec,s[(f+1)%4].vec,s[(f+3)%4].vec))!==3&&d+h!==12||(p=(f+1)%4,m=(f+2)%4,g=(f+3)%4)),-1===p&&((d=Qe.xyzzy(s[f].vec,s[(f+2)%4].vec,s[(f+1)%4].vec))+(h=Qe.xyzzy(s[f].vec,s[(f+2)%4].vec,s[(f+3)%4].vec))!==3&&d+h!==12||(p=(f+2)%4,m=(f+1)%4,g=(f+3)%4)),-1===p&&((d=Qe.xyzzy(s[f].vec,s[(f+3)%4].vec,s[(f+1)%4].vec))+(h=Qe.xyzzy(s[f].vec,s[(f+3)%4].vec,s[(f+2)%4].vec))!==3&&d+h!==12||(p=(f+3)%4,m=(f+2)%4,g=(f+1)%4)),-1===p)throw new Error("internal error: can not find opposite bond");if(v===q.PATTERN.STEREO.UP&&this.getBondStereo(t,s[p].edge_idx)===q.PATTERN.STEREO.DOWN)throw new Error("stereo types of the opposite bonds mismatch");if(v===q.PATTERN.STEREO.DOWN&&this.getBondStereo(t,s[p].edge_idx)===q.PATTERN.STEREO.UP)throw new Error("stereo types of the opposite bonds mismatch");if(v===this.getBondStereo(t,s[m].edge_idx))throw new Error("stereo types of non-opposite bonds match");if(v===this.getBondStereo(t,s[g].edge_idx))throw new Error("stereo types of non-opposite bonds match");u=3===f||3===p?v:v===q.PATTERN.STEREO.UP?q.PATTERN.STEREO.DOWN:q.PATTERN.STEREO.UP;var w=Qe.sign(s[0].vec,s[1].vec,s[2].vec);u===q.PATTERN.STEREO.UP&&w>0||u===q.PATTERN.STEREO.DOWN&&w<0?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx),o.pyramid[3]=s[3].nei_idx}else if(3===i){s[0].rank>s[1].rank&&tn(s,0,1),s[1].rank>s[2].rank&&tn(s,1,2),s[0].rank>s[1].rank&&tn(s,0,1);var x=this.getBondStereo(t,s[0].edge_idx),E=this.getBondStereo(t,s[1].edge_idx),O=this.getBondStereo(t,s[2].edge_idx),A=0,S=0;if(A+=x===q.PATTERN.STEREO.UP?1:0,A+=E===q.PATTERN.STEREO.UP?1:0,A+=O===q.PATTERN.STEREO.UP?1:0,S+=x===q.PATTERN.STEREO.DOWN?1:0,S+=E===q.PATTERN.STEREO.DOWN?1:0,S+=O===q.PATTERN.STEREO.DOWN?1:0,4===a){if(3===A)throw new Error("all 3 bonds up near stereoatom");if(3===S)throw new Error("all 3 bonds down near stereoatom");if(0===A&&0===S)throw new Error("no up/down bonds near stereoatom -- indefinite case");if(1===A&&1===S)throw new Error("one bond up, one bond down -- indefinite case");if(v=0,2===A)u=q.PATTERN.STEREO.DOWN;else if(2===S)u=q.PATTERN.STEREO.UP;else{for(f=-1,m=-1,g=-1,y=0;y<3;y++){var R=this.getBondStereo(t,s[y].edge_idx);if(R===q.PATTERN.STEREO.UP||R===q.PATTERN.STEREO.DOWN){f=y,v=R,m=(y+1)%3,g=(y+2)%3;break}}if(-1===f)throw new Error("internal error: can not find up or down bond");var P=Qe.xyzzy(s[m].vec,s[g].vec,s[f].vec);if(3===P||4===P)throw new Error("degenerate case for 3 bonds near stereoatom");u=1===P?v:v===q.PATTERN.STEREO.UP?q.PATTERN.STEREO.DOWN:q.PATTERN.STEREO.UP}var T=Qe.sign(s[0].vec,s[1].vec,s[2].vec);u===q.PATTERN.STEREO.UP&&T>0||u===q.PATTERN.STEREO.DOWN&&T<0?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx),o.pyramid[3]=-1}else{var k;if(S>0&&A>0)throw new Error("one bond up, one bond down -- indefinite case");if(0===S&&0===A)throw new Error("no up-down bonds attached to stereocenter");k=A>0?1:-1,1!==Qe.xyzzy(s[0].vec,s[1].vec,s[2].vec)&&1!==Qe.xyzzy(s[0].vec,s[2].vec,s[1].vec)&&1!==Qe.xyzzy(s[2].vec,s[1].vec,s[0].vec)||(k=-k),Qe.sign(s[0].vec,s[1].vec,s[2].vec)===k?(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[2].nei_idx,o.pyramid[2]=s[1].nei_idx):(o.pyramid[0]=s[0].nei_idx,o.pyramid[1]=s[1].nei_idx,o.pyramid[2]=s[2].nei_idx),o.pyramid[3]=-1}}this.atoms.set(t,o)},Qe.prototype.getBondStereo=function(t,e){var n=this.molecule.bonds.get(e);return t!==n.begin?0:n.stereo},Qe.xyzzy=function(t,e,n){var r=.001,i=_.cross(t,e),a=_.dot(t,e),o=_.cross(t,n),s=_.dot(t,n);if(Math.abs(i)<r){if(Math.abs(o)<r)throw new Error("degenerate case -- bonds overlap");return o>0?4:8}return i*o<-r*r||s<a?2:1},Qe.sign=function(t,e,n){var r=(t.x-n.x)*(e.y-n.y)-(t.y-n.y)*(e.x-n.x);if(r>.001)return 1;if(r<-.001)return-1;throw new Error("degenerate triangle")},Qe.isPyramidMappingRigid=function(t){var e=t.slice(),n=!0;return e[0]>e[1]&&(tn(e,0,1),n=!n),e[1]>e[2]&&(tn(e,1,2),n=!n),e[2]>e[3]&&(tn(e,2,3),n=!n),e[1]>e[2]&&(tn(e,1,2),n=!n),e[0]>e[1]&&(tn(e,0,1),n=!n),e[1]>e[2]&&(tn(e,1,2),n=!n),n},en._Atom=function(t){this.neighbours=[],this.aromatic=!1,this.lowercase=!1,this.chirality=0,this.branch_cnt=0,this.paren_written=!1,this.h_count=t,this.parent=-1},en.prototype.isBondInRing=function(t){return this.inLoop[t]},en.prototype.saveMolecule=function(t,e){var n,r,i,a=this;e||(this.ignoreErrors=e),(t=t.clone(void 0,void 0,!t.hasRxnArrow(),void 0,void 0,void 0)).initHalfBonds(),t.initNeighbors(),t.sortNeighbors(),t.setImplicitHydrogen(),t.sgroups.forEach((function(e){if("MUL"===e.type)try{st.prepareMulForSaving(e,t)}catch(t){throw Error("Bad s-group ("+t.message+")")}})),this.atoms=new Array(t.atoms.size),t.atoms.forEach((function(t,e){a.atoms[e]=new en._Atom(t.implicitH)}));var o=["B","C","N","O","P","S","Se","As"];t.bonds.forEach((function(e,n){e.type===q.PATTERN.TYPE.AROMATIC&&(a.atoms[e.begin].aromatic=!0,-1!==o.indexOf(t.atoms.get(e.begin).label)&&(a.atoms[e.begin].lowercase=!0),a.atoms[e.end].aromatic=!0,-1!==o.indexOf(t.atoms.get(e.end).label)&&(a.atoms[e.end].lowercase=!0)),a.atoms[e.begin].neighbours.push({aid:e.end,bid:n}),a.atoms[e.end].neighbours.push({aid:e.begin,bid:n})})),this.inLoop=function(){t.prepareLoopStructure();var e=new H;t.loops.forEach((function(n){if(n.hbs.length<=6){var r=n.hbs.map((function(e){return t.halfBonds.get(e).bid}));e=e.union(new H(r))}}));var n={};return e.forEach((function(t){n[t]=1})),n}(),this.touchedCistransbonds=0,this.markCisTrans(t);var s=t.getComponents(),u=s.reactants.concat(s.products),l=new Je(t,this.atoms,u,s.reactants.length);for(l.walk(),this.atoms.forEach((function(t){t.neighbours=[]})),n=0;n<l.v_seq.length;n++){var c=l.v_seq[n],d=c.idx,h=c.parent_edge,f=c.parent_vertex;if(h>=0){var p=this.atoms[d],m=l.numOpeningCycles(h);for(r=0;r<m;r++)this.atoms[f].neighbours.push({aid:-1,bid:-1});if(l.edgeClosingCycle(h)){for(i=0;i<p.neighbours.length;i++)if(-1===p.neighbours[i].aid){p.neighbours[i].aid=f,p.neighbours[i].bid=h;break}if(i===p.neighbours.length)throw new Error("internal: can not put closing bond to its place")}else p.neighbours.push({aid:f,bid:h}),p.parent=f;this.atoms[f].neighbours.push({aid:d,bid:h})}}try{var g=new Qe(t,(function(t){return this.atoms[t].neighbours}),this);g.buildFromBonds(this.ignoreErrors),g.each((function(t,e){var n=-1;-1===t.pyramid[3]&&(n=3);var o=[],s=0,u=a.atoms[e];if(-1!==u.parent)for(i=0;i<4;i++)if(t.pyramid[i]===u.parent){o[s++]=i;break}for(-1!==n&&(o[s++]=n),r=0;r!==u.neighbours.length;r++)if(u.neighbours[r].aid!==u.parent)for(i=0;i<4;i++)if(u.neighbours[r].aid===t.pyramid[i]){if(s>=4)throw new Error("internal: pyramid overflow");o[s++]=i;break}if(4===s)s=o[0],o[0]=o[1],o[1]=o[2],o[2]=o[3],o[3]=s;else if(3!==s)throw new Error("cannot calculate chirality");Qe.isPyramidMappingRigid(o)?a.atoms[e].chirality=1:a.atoms[e].chirality=2}))}catch(t){}var v=[];v.push(0);var y=!0;for(n=0;n<l.v_seq.length;n++){d=(c=l.v_seq[n]).idx,h=c.parent_edge;var b=!0;if((f=c.parent_vertex)>=0){for(l.numBranches(f)>1&&this.atoms[f].branch_cnt>0&&this.atoms[f].paren_written&&(this.smiles+=")"),m=l.numOpeningCycles(h),r=0;r<m;r++){for(i=1;i<v.length&&-1!==v[i];i++);i===v.length?v.push(f):v[i]=f,this.writeCycleNumber(i)}if(f>=0){var w=l.numBranches(f);if(w>1&&this.atoms[f].branch_cnt<w-1&&(l.edgeClosingCycle(h)?this.atoms[f].paren_written=!1:(this.smiles+="(",this.atoms[f].paren_written=!0)),this.atoms[f].branch_cnt++,this.atoms[f].branch_cnt>w)throw new Error("unexpected branch")}var x=t.bonds.get(h),E=0;if(x.type===q.PATTERN.TYPE.SINGLE&&(E=this.calcBondDirection(t,h,f)),1===E&&d===x.end||2===E&&d===x.begin?this.smiles+="/":2===E&&d===x.end||1===E&&d===x.begin?this.smiles+="\\":x.type===q.PATTERN.TYPE.ANY?this.smiles+="~":x.type===q.PATTERN.TYPE.DOUBLE?this.smiles+="=":x.type===q.PATTERN.TYPE.TRIPLE?this.smiles+="#":x.type===q.PATTERN.TYPE.SINGLE_OR_AROMATIC?this.smiles+="-,:":x.type===q.PATTERN.TYPE.DOUBLE_OR_AROMATIC?this.smiles+="=,:":x.type===q.PATTERN.TYPE.SINGLE_OR_DOUBLE?this.smiles+="-,=":x.type!==q.PATTERN.TYPE.AROMATIC||this.atoms[x.begin].lowercase&&this.atoms[x.end].lowercase&&this.isBondInRing(h)?x.type===q.PATTERN.TYPE.SINGLE&&this.atoms[x.begin].aromatic&&this.atoms[x.end].aromatic&&(this.smiles+="-"):this.smiles+=":",l.edgeClosingCycle(h)){for(r=1;r<v.length&&v[r]!==d;r++);if(r===v.length)throw new Error("cycle number not found");this.writeCycleNumber(r),v[r]=-1,b=!1}}else y||(this.smiles+=this.writtenComponents===l.nComponentsInReactants&&0!==l.nReactants?">>":"."),y=!1,this.writtenComponents++;b&&(this.writeAtom(t,d,this.atoms[d].aromatic,this.atoms[d].lowercase,this.atoms[d].chirality),this.writtenAtoms.push(c.idx))}return this.comma=!1,this.writeRadicals(t),this.comma&&(this.smiles+="|"),this.smiles},en.prototype.writeCycleNumber=function(t){if(t>0&&t<10)this.smiles+=t;else if(t>=10&&t<100)this.smiles+="%"+t;else{if(!(t>=100&&t<1e3))throw new Error("bad cycle number: "+t);this.smiles+="%%"+t}},en.prototype.writeAtom=function(t,e,n,r,i){var a,o=t.atoms.get(e),s=!1,u=-1;if("A"!==o.label)if("R"!==o.label&&"R#"!==o.label){a=o.aam,"C"!==o.label&&"P"!==o.label&&"N"!==o.label&&"S"!==o.label&&"O"!==o.label&&"Cl"!==o.label&&"F"!==o.label&&"Br"!==o.label&&"B"!==o.label&&"I"!==o.label&&(s=!0),(o.explicitValence>=0||0!==o.radical||i>0||n&&"C"!==o.label&&"O"!==o.label||n&&"C"===o.label&&this.atoms[e].neighbours.length<3&&0===this.atoms[e].h_count)&&(u=this.atoms[e].h_count);var l=o.label;if(o.atomList&&!o.atomList.notList?(l=o.atomList.label(),s=!1):o.isPseudo()||o.atomList&&o.atomList.notList?(l="*",s=!1):(i||0!==o.charge||o.isotope>0||u>=0||a>0)&&(s=!0),s&&(-1===u&&(u=this.atoms[e].h_count),this.smiles+="["),o.isotope>0&&(this.smiles+=o.isotope),this.smiles+=r?l.toLowerCase():l,i>0&&(this.smiles+=1===i?"@":"@@",o.implicitH>1))throw new Error(o.implicitH+" implicit H near stereocenter");"H"!==o.label&&(u>1||0===u&&!s?this.smiles+="H"+u:1===u&&(this.smiles+="H")),o.charge>1?this.smiles+="+"+o.charge:o.charge<-1?this.smiles+=o.charge:1===o.charge?this.smiles+="+":-1===o.charge&&(this.smiles+="-"),a>0&&(this.smiles+=":"+a),s&&(this.smiles+="]")}else this.smiles+="[*]";else this.smiles+="*"},en.prototype.markCisTrans=function(t){var e=this;this.cis_trans=new Xe(t,(function(t){return this.atoms[t].neighbours}),this),this.cis_trans.build(),this.dbonds=new Array(t.bonds.size),t.bonds.forEach((function(t,n){e.dbonds[n]={ctbond_beg:-1,ctbond_end:-1,saved:0}})),this.cis_trans.each((function(n,r){var i=t.bonds.get(r);if(0!==n.parity&&!e.isBondInRing(r)){var a=e.atoms[i.begin].neighbours,o=e.atoms[i.end].neighbours,s=!0,u=!0;if(a.forEach((function(e){e.bid!==r&&t.bonds.get(e.bid).type===q.PATTERN.TYPE.SINGLE&&(s=!1)})),o.forEach((function(e){e.bid!==r&&t.bonds.get(e.bid).type===q.PATTERN.TYPE.SINGLE&&(u=!1)})),s||u)return;a.forEach((function(n){n.bid!==r&&(t.bonds.get(n.bid).begin===i.begin?e.dbonds[n.bid].ctbond_beg=r:e.dbonds[n.bid].ctbond_end=r)})),o.forEach((function(n){n.bid!==r&&(t.bonds.get(n.bid).begin===i.end?e.dbonds[n.bid].ctbond_beg=r:e.dbonds[n.bid].ctbond_end=r)}))}}))},en.prototype.updateSideBonds=function(t,e){var n=t.bonds.get(e),r=this.cis_trans.getSubstituents(e),i=this.cis_trans.getParity(e),a=[-1,-1,-1,-1];a[0]=t.findBondId(r[0],n.begin),-1!==r[1]&&(a[1]=t.findBondId(r[1],n.begin)),a[2]=t.findBondId(r[2],n.end),-1!==r[3]&&(a[3]=t.findBondId(r[3],n.end));var o=0,s=0,u=0,l=0;if(0!==this.dbonds[a[0]].saved&&(1===this.dbonds[a[0]].saved&&t.bonds.get(a[0]).begin===n.begin||2===this.dbonds[a[0]].saved&&t.bonds.get(a[0]).end===n.begin?o++:s++),-1!==a[1]&&0!==this.dbonds[a[1]].saved&&(2===this.dbonds[a[1]].saved&&t.bonds.get(a[1]).begin===n.begin||1===this.dbonds[a[1]].saved&&t.bonds.get(a[1]).end===n.begin?o++:s++),0!==this.dbonds[a[2]].saved&&(1===this.dbonds[a[2]].saved&&t.bonds.get(a[2]).begin===n.end||2===this.dbonds[a[2]].saved&&t.bonds.get(a[2]).end===n.end?u++:l++),-1!==a[3]&&0!==this.dbonds[a[3]].saved&&(2===this.dbonds[a[3]].saved&&t.bonds.get(a[3]).begin===n.end||1===this.dbonds[a[3]].saved&&t.bonds.get(a[3]).end===n.end?u++:l++),i===Xe.PARITY.CIS?(o+=u,s+=l):(o+=l,s+=u),o>0&&s>0)throw new Error("incompatible cis-trans configuration");return(0!==o||0!==s)&&(o>0&&(this.dbonds[a[0]].saved=t.bonds.get(a[0]).begin===n.begin?1:2,-1!==a[1]&&(this.dbonds[a[1]].saved=t.bonds.get(a[1]).begin===n.begin?2:1),this.dbonds[a[2]].saved=t.bonds.get(a[2]).begin===n.end==(i===Xe.PARITY.CIS)?1:2,-1!==a[3]&&(this.dbonds[a[3]].saved=t.bonds.get(a[3]).begin===n.end==(i===Xe.PARITY.CIS)?2:1)),s>0&&(this.dbonds[a[0]].saved=t.bonds.get(a[0]).begin===n.begin?2:1,-1!==a[1]&&(this.dbonds[a[1]].saved=t.bonds.get(a[1]).begin===n.begin?1:2),this.dbonds[a[2]].saved=t.bonds.get(a[2]).begin===n.end==(i===Xe.PARITY.CIS)?2:1,-1!==a[3]&&(this.dbonds[a[3]].saved=t.bonds.get(a[3]).begin===n.end==(i===Xe.PARITY.CIS)?1:2)),!0)},en.prototype.calcBondDirection=function(t,e,n){var r,i=this;if(-1===this.dbonds[e].ctbond_beg&&-1===this.dbonds[e].ctbond_end)return 0;if(t.bonds.get(e).type!==q.PATTERN.TYPE.SINGLE)throw new Error("internal: directed bond type 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s=o.x+n,u=s-(s-o.x)/2,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y))+"L".concat(Vn(s),",").concat(Vn(o.y))+"L".concat(Vn(s-10),",").concat(Vn(o.y+5))+"L".concat(Vn(s-10+4),",").concat(Vn(o.y))+"L".concat(Vn(s-10),",").concat(Vn(o.y-5))+"L".concat(Vn(s),",").concat(Vn(o.y),"Z")),l.push("M".concat(Vn(u+8),",").concat(Vn(o.y+8))+"L".concat(Vn(u-8),",").concat(Vn(o.y-8))),l.push("M".concat(Vn(u+8),",").concat(Vn(o.y-8))+"L".concat(Vn(u-8),",").concat(Vn(o.y+8)));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(Un(Un({},i.lineattr),{},{fill:"#000"}))}(t,e,n,r,i);case dt.BothEndsFilledTriangle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var 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a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=3.5,u=o.x+n,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y-s))+"L".concat(Vn(u),",").concat(Vn(o.y-s))+"L".concat(Vn(u-7),",").concat(Vn(o.y-5-s))),l.push("M".concat(Vn(o.x),",").concat(Vn(o.y+s))+"L".concat(Vn(u),",").concat(Vn(o.y+s))+"M".concat(Vn(o.x),",").concat(Vn(o.y+s))+"L".concat(Vn(o.x+9),",").concat(Vn(o.y+s+5)));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(i.lineattr)}(t,e,n,r,i);case dt.UnbalancedEquilibriumFilledHalfBow:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=3.5,u=o.x+n,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y-s))+"L".concat(Vn(u),",").concat(Vn(o.y-s))+"L".concat(Vn(u-9),",").concat(Vn(o.y-7))+"L".concat(Vn(u-9+2),",").concat(Vn(o.y-s),"Z")),l.push("M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(u-15),",").concat(Vn(o.y+s))+"M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(o.x+9+15),",").concat(Vn(o.y+7))+"L".concat(Vn(o.x+9-2+15),",").concat(o.y+s,"Z"));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(Un(Un({},i.lineattr),{},{fill:"#000"}))}(t,e,n,r,i);case dt.UnbalancedEquilibriumOpenHalfAngle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=3.5,u=o.x+n,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y-s))+"L".concat(Vn(u),",").concat(Vn(o.y-s))+"L".concat(Vn(u-7),",").concat(Vn(o.y-5-s))),l.push("M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(u-15),",").concat(Vn(o.y+s))+"M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(o.x+9+15),",").concat(Vn(o.y+s+5)));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(i.lineattr)}(t,e,n,r,i);case dt.UnbalancedEquilibriumLargeFilledHalfBow:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=3.5,u=o.x+n,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y-s))+"L".concat(Vn(u),",").concat(Vn(o.y-s))+"L".concat(Vn(u-9),",").concat(Vn(o.y-10))+"L".concat(Vn(u-9+2),",").concat(Vn(o.y-s),"Z")),l.push("M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(u-15),",").concat(Vn(o.y+s))+"M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(o.x+9+15),",").concat(Vn(o.y+10))+"L".concat(Vn(o.x+9-2+15),",").concat(o.y+s,"Z"));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(Un(Un({},i.lineattr),{},{fill:"#000"}))}(t,e,n,r,i);case dt.UnbalancedEquilibriumFilledHalfTriangle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=3.5,u=o.x+n,l=[];l.push("M".concat(Vn(o.x),",").concat(Vn(o.y-s))+"L".concat(Vn(u),",").concat(Vn(o.y-s))+"L".concat(Vn(u-9),",").concat(Vn(o.y-7))+"L".concat(Vn(u-9),",").concat(Vn(o.y-s),"Z")),l.push("M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(u-15),",").concat(Vn(o.y+s))+"M".concat(Vn(o.x+15),",").concat(Vn(o.y+s))+"L".concat(Vn(o.x+9+15),",").concat(Vn(o.y+7))+"L".concat(Vn(o.x+9+15),",").concat(o.y+s,"Z"));var c=k()(l.join("")).rotate(r,o.x,o.y).toString();return t.path(c).attr(Un(Un({},i.lineattr),{},{fill:"#000"}))}(t,e,n,r,i);case dt.EllipticalArcFilledBow:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,u=s>=0?1:-1,l=10*u,c=5*u,d=4*u,h=o.x+n,f="M".concat(Vn(o.x),",").concat(Vn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(u>0?1:0,",").concat(Vn(h),",").concat(Vn(o.y))+"L".concat(Vn(h-c),",").concat(Vn(o.y-l))+"l".concat(Vn(c),",").concat(Vn(d))+"l".concat(Vn(c),",").concat(Vn(-d))+"l".concat(Vn(-c),",").concat(l),p=k()(f).rotate(r,o.x,o.y).toString();return t.path(p).attr(Un({},i.lineattr))}(t,e,n,r,i);case dt.EllipticalArcFilledTriangle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,u=s>=0?1:-1,l=10*u,c=5*u,d=o.x+n,h="M".concat(Vn(o.x),",").concat(Vn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(u>0?1:0,",").concat(Vn(d),",").concat(Vn(o.y))+"L".concat(Vn(d-c),",").concat(Vn(o.y-l))+"l".concat(Vn(l),",").concat(Vn(0))+"l".concat(Vn(-c),",").concat(Vn(l)),f=k()(h).rotate(r,o.x,o.y).toString();return t.path(f).attr(Un({},i.lineattr))}(t,e,n,r,i);case dt.EllipticalArcOpenAngle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,u=s>=0?1:-1,l=5*u,c=7*u,d=o.x+n,h="M".concat(Vn(o.x),",").concat(Vn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(u>0?1:0,",").concat(Vn(d),",").concat(Vn(o.y))+"L".concat(Vn(d-l),",").concat(Vn(o.y-c))+"M".concat(Vn(d),",").concat(Vn(o.y))+"L".concat(Vn(d+l),", ").concat(Vn(o.y-c)),f=k()(h).rotate(r,o.x,o.y).toString();return t.path(f).attr(i.lineattr)}(t,e,n,r,i);case dt.EllipticalArcOpenHalfAngle:return function(t,e,n,r,i){var a=(0,m.Z)(e.pos,2),o=a[0];a[1];var s=e.height,u=s>=0?1:-1,l=5*u,c=7*u,d=o.x+n,h="M".concat(Vn(o.x),",").concat(Vn(o.y))+"A".concat(n/2,",").concat(s,",",0,",",0,",").concat(u>0?1:0,", ").concat(Vn(d),",").concat(Vn(o.y))+"L".concat(Vn(d+l),", ").concat(Vn(o.y-c)),f=k()(h).rotate(r,o.x,o.y).toString();return t.path(f).attr(i.lineattr)}(t,e,n,r,i)}},plus:function(t,e,n){var r=n.scale/5;return 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i=r.hydroIndex,a=t.hydrogenOnTheLeft,o=tt.obj2scaled(t.a.pp,e.options),s=e.options,u=.5*s.lineWidth,l=r.hydrogen;return l.text="H",l.path=e.paper.text(o.x,o.y,l.text).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),l.rbb=Hn.relBox(l.path.getBBox()),Xn.recenterText(l.path,l.rbb),a||(tr(l.path,l.rbb,r.rightMargin+.5*l.rbb.width+u,0),r.rightMargin+=l.rbb.width+u),n>1&&((i={}).text=n.toString(),i.path=e.paper.text(o.x,o.y,i.text).attr({font:s.font,"font-size":s.fontszsub,fill:t.color}),i.rbb=Hn.relBox(i.path.getBBox()),Xn.recenterText(i.path,i.rbb),a||(tr(i.path,i.rbb,r.rightMargin+.5*i.rbb.width*(s.zoom>1?1:s.zoom)+u,.2*t.label.rbb.height),r.rightMargin+=i.rbb.width+u)),a&&(null!=i&&(tr(i.path,i.rbb,r.leftMargin-.5*i.rbb.width-u,.2*t.label.rbb.height),r.leftMargin-=i.rbb.width+u),tr(l.path,l.rbb,r.leftMargin-.5*l.rbb.width*(n>1&&s.zoom<1?s.zoom:1)-u,0),r.leftMargin-=l.rbb.width+u),Object.assign(r,{hydrogen:l,hydroIndex:i})}(this,s,v,{hydrogen:{},hydroIndex:E,rightMargin:m,leftMargin:g}),R=S.hydrogen;E=S.hydroIndex,m=S.rightMargin,g=S.leftMargin,t.addReObjectPath(Nn.data,this.visel,R.path,u,!0),null!=E&&t.addReObjectPath(Nn.data,this.visel,E.path,u,!0)}if(0!==this.a.charge&&n.showCharge){var P=function(t,e,n){var r=tt.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,o={text:""},s=Math.abs(t.a.charge);return 1!==s&&(o.text=s.toString()),t.a.charge<0?o.text+="–":o.text+="+",o.path=e.paper.text(r.x,r.y,o.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),o.rbb=Hn.relBox(o.path.getBBox()),Xn.recenterText(o.path,o.rbb),tr(o.path,o.rbb,n+.5*o.rbb.width+a,-.3*t.label.rbb.height),o}(this,s,m);m+=P.rbb.width+p,t.addReObjectPath(Nn.data,this.visel,P.path,u,!0)}if(this.a.explicitValence>=0&&n.showValence){var T=function(t,e,n){var r=tt.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,o={};if(o.text={0:"0",1:"I",2:"II",3:"III",4:"IV",5:"V",6:"VI",7:"VII",8:"VIII",9:"IX",10:"X",11:"XI",12:"XII",13:"XIII",14:"XIV"}[t.a.explicitValence],!o.text)throw new Error("invalid valence "+t.a.explicitValence.toString());return o.text="("+o.text+")",o.path=e.paper.text(r.x,r.y,o.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),o.rbb=Hn.relBox(o.path.getBBox()),Xn.recenterText(o.path,o.rbb),tr(o.path,o.rbb,n+.5*o.rbb.width+a,-.3*t.label.rbb.height),o}(this,s,m);m+=T.rbb.width+p,t.addReObjectPath(Nn.data,this.visel,T.path,u,!0)}if(this.a.badConn&&n.showValenceWarnings){var k=function(t,e,n,r){var i=tt.obj2scaled(t.a.pp,e.options),a=.5*e.options.lineWidth,o=Hn.tfx,s={},u=i.y+t.label.rbb.height/2+a;return s.path=e.paper.path("M{0},{1}L{2},{3}",o(i.x+n),o(u),o(i.x+r),o(u)).attr(e.options.lineattr).attr({stroke:"#F00"}),s.rbb=Hn.relBox(s.path.getBBox()),s}(this,s,g,m);t.addReObjectPath(Nn.warnings,this.visel,k.path,u,!0)}w&&tr(w.path,w.rbb,-.5*b.rbb.width-.5*w.rbb.width-p,.3*b.rbb.height)}this.a.attpnt&&function(t,e,n,r){var i,a,o=tt.obj2scaled(t.a.pp,e.options),s=e.options,u=Hn.tfx;for(i=0;i<4;++i){var l="";if(t.a.attpnt&1<<i){for(l.length>0&&(l+=" "),l+="∗",a=0;a<(0===i?0:i+1);++a)l+="'";var c=new _(o),d=o.addScaled(n,.7*s.scale),h=e.paper.text(d.x,d.y,l).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),f=Hn.relBox(h.getBBox());Xn.recenterText(h,f);var p=n.negated();d=d.addScaled(p,Hn.shiftRayBox(d,p,it.fromRelBox(f))+s.lineWidth/2),c=nr(t,c,n,s.lineWidth);var m=n.rotateSC(1,0),g=d.addScaled(m,.05*s.scale).addScaled(p,.09*s.scale),v=d.addScaled(m,-.05*s.scale).addScaled(p,.09*s.scale),y=e.paper.set();y.push(h,e.paper.path("M{0},{1}L{2},{3}M{4},{5}L{2},{3}L{6},{7}",u(c.x),u(c.y),u(d.x),u(d.y),u(g.x),u(g.y),u(v.x),u(v.y)).attr(e.options.lineattr).attr({"stroke-width":s.lineWidth/2})),r(Nn.indices,t.visel,y,o),n=n.rotate(Math.PI/6)}}}(this,s,er(this,t.molecule),t.addReObjectPath.bind(t));var B=this.a.stereoLabel,M=function(t){var e="";if(t.a.aam>0&&(e+=t.a.aam),t.a.invRet>0)if(e.length>0&&(e+=","),1===t.a.invRet)e+="Inv";else{if(2!==t.a.invRet)throw new Error("Invalid value for the invert/retain 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0:r.a.fragment),L=t.molecule.frags.get(I),D=(function(t,e,n){if(!t)return!1;var r=t.match(/\D+/g)[0];switch(e){case Ln.Off:return!1;case Ln.On:return!0;case Ln.Classic:return!(n!==Y.Mixed&&r!==F.Or);case Ln.IUPAC:return!(n!==Y.Mixed||r===F.Abs);default:return!0}}(B,n.stereoLabelStyle,null==L?void 0:L.enhancedStereoFlag)?"".concat(B,"\n"):"")+(Z.length>0?"".concat(Z,"\n"):"")+(M.length>0?".".concat(M,"."):"");if(D.length>0){var j=N.get(this.a.label),G=s.paper.text(u.x,u.y,D).attr({font:n.font,"font-size":n.fontszsub,fill:n.atomColoring&&j?C[this.a.label]:"#000"});if(B){var H=function(t,e){return e&&t.colorStereogenicCenters!==In.Off&&t.colorStereogenicCenters!==In.BondsOnly?Qn(t,e):"#000"}(s.options,B);G.node.childNodes[0].setAttribute("fill",H);var z=function(t,e){var n=e.match(/\D+/g)[0],r=+e.replace(n,"");return t.autoFadeOfStereoLabels&&n!==F.Abs&&t.colorStereogenicCenters!==In.Off&&t.colorStereogenicCenters!==In.BondsOnly?Math.max(1-(r-1)/10,.3):1}(s.options,B);G.node.childNodes[0].setAttribute("fill-opacity",z)}var U=Hn.relBox(G.getBBox());Xn.recenterText(G,U);for(var V=this.visel,W=3,$=er(this,t.molecule),X=0;X<V.exts.length;++X)W=Math.max(W,Hn.shiftRayBox(u,$,V.exts[X].translate(u)));W+=Hn.shiftRayBox(u,$.negated(),it.fromRelBox(U)),tr(G,U,($=$.scaled(8+W)).x,$.y),t.addReObjectPath(Nn.data,this.visel,G,u,!0)}var K=t.molecule.highlights,J=!1,Q="";if(K.forEach((function(t){var n,r=null===(n=t.atoms)||void 0===n?void 0:n.includes(e);J=J||r,r&&(Q=t.color)})),J){var et={fill:Q,stroke:"none"},nt=tt.obj2scaled(this.a.pp,t.render.options),rt=s.paper.circle(nt.x,nt.y,.8*n.atomSelectionPlateRadius).attr(et);t.addReObjectPath(Nn.hovering,this.visel,rt)}}}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Fn);function Qn(t,e){switch(e.match(/\D+/g)[0]){case F.And:return t.colorOfAndCenters;case F.Or:return t.colorOfOrCenters;case F.Abs:return t.colorOfAbsoluteCenters;default:return"#000"}}function tr(t,e,n,r){t.translateAbs(n,r),e.x+=n,e.y+=r}function er(t,e){var n=[];t.a.neighbors.forEach((function(t){var r=e.halfBonds.get(t);r&&n.push(r.ang)})),n=n.sort((function(t,e){return t-e}));for(var r=[],i=0;i<n.length-1;++i)r.push(n[(i+1)%n.length]-n[i]);r.push(n[0]-n[n.length-1]+2*Math.PI);for(var a=0,o=-Math.PI/2,s=0;s<n.length;++s)r[s]>a&&(a=r[s],o=n[s]+r[s]/2);return new _(Math.cos(o),Math.sin(o))}function nr(t,e,n,r){for(var i=0,a=t.visel,o=0;o<a.exts.length;++o){var s=a.exts[o].translate(e);i=Math.max(i,Hn.shiftRayBox(e,n,s))}return i>0&&(e=e.addScaled(n,i+r)),e}var rr=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(t){var e;return(0,r.Z)(this,s),e=o.call(this,"bond"),(0,a.Z)((0,g.Z)(e),"neihbid1",-1),(0,a.Z)((0,g.Z)(e),"neihbid2",-1),e.b=t,e.doubleBondShift=0,e}return(0,i.Z)(s,[{key:"drawHover",value:function(t){var e=this.makeHoverPlate(t);return t.ctab.addReObjectPath(Nn.hovering,this.visel,e),e}},{key:"makeHoverPlate",value:function(t){var e=t.options;hr(this,t.ctab,e);var n=this.b,r=t.ctab.sgroups,i=t.ctab.molecule.functionalGroups;if(ft.isBondInContractedFunctionalGroup(n,r,i))return null;var a=tt.obj2scaled(this.b.center,e);return t.paper.circle(a.x,a.y,.8*e.atomSelectionPlateRadius).attr(e.hoverStyle)}},{key:"makeSelectionPlate",value:function(t,e,n){hr(this,t,n);var r=this.b,i=t.render.ctab.sgroups,a=t.render.ctab.molecule.functionalGroups;if(ft.isBondInContractedFunctionalGroup(r,i,a))return null;var o=tt.obj2scaled(this.b.center,n);return e.circle(o.x,o.y,.8*n.atomSelectionPlateRadius).attr(n.selectionStyle)}},{key:"show",value:function(t,e,n){var r=t.render,i=t.molecule,a=t.molecule.bonds.get(e),o=t.molecule.sgroups,s=t.molecule.functionalGroups;if(!a||!ft.isBondInContractedFunctionalGroup(a,o,s)){var u=r.paper,l=void 0!==this.b.hb1?i.halfBonds.get(this.b.hb1):null,c=void 0!==this.b.hb2?i.halfBonds.get(this.b.hb2):null;if(function(t,e,n){var r=[e.b.begin,e.b.end].map((function(e){var r=n.molecule.atoms.get(e),i=ir(r,t,!1,n);return i<0?-1:r.neighbors[i]}));e.boldStereo=r[0]>=0&&r[1]>=0}(e,this,t),hr(this,t,n),function(t,e){var n=t.b.hb1,r=t.b.hb2;if(!n&&0!==n||!r&&0!==r)t.doubleBondShift=pr(e,t);else{var i=e.halfBonds.get(n).loop,a=e.halfBonds.get(r).loop;if(i>=0&&a>=0){var o=e.loops.get(i).dblBonds,s=e.loops.get(a).dblBonds,u=e.loops.get(i).hbs.length,l=e.loops.get(a).hbs.length;t.doubleBondShift=function(t,e,n,r){return 6===t&&6!==e&&(n>1||1===r)?-1:6===e&&6!==t&&(r>1||1===n)?1:e*n>t*r?-1:e*n<t*r?1:e>t?-1:1}(u,l,o,s)}else t.doubleBondShift=i>=0?-1:a>=0?1:pr(e,t)}}(this,i),l&&c){this.path=function(t,e,n,r){var i,a,o=null,s=t.render,u=t.molecule,l=!(null!==(i=t.atoms.get(n.begin))&&void 0!==i&&i.showLabel),c=!(null!==(a=t.atoms.get(r.begin))&&void 0!==a&&a.showLabel);switch(e.b.type){case q.PATTERN.TYPE.SINGLE:switch(e.b.stereo){case q.PATTERN.STEREO.UP:ar(n.bid,e,t),o=e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?sr(s,n,r,e,u):function(t,e,n,r,i){var a=e.p,o=n.p,s=e.norm,u=t.options,l=.7*u.stereoBond,c=o.addScaled(s,l),d=o.addScaled(s,-l);if(r.neihbid2>=0){var h=lr(n,r.neihbid2,u.stereoBond,i);c=h[0],d=h[1]}return Xn.bondSingleUp(t.paper,a,c,d,u,or(u,r,i))}(s,n,r,e,u);break;case q.PATTERN.STEREO.DOWN:o=function(t,e,n,r,i){var a=e.p,o=n.p,s=t.options,u=o.sub(a),l=u.length()+.2;u=u.normalized();var c=1.2*s.lineWidth,d=Math.max(Math.floor((l-s.lineWidth)/(s.lineWidth+c)),0)+2,h=l/(d-1);return Xn.bondSingleDown(t.paper,e,u,d,h,s,or(s,r,i))}(s,n,r,e,u);break;case q.PATTERN.STEREO.EITHER:o=function(t,e,n,r,i){var a=e.p,o=n.p,s=t.options,u=o.sub(a),l=u.length();u=u.normalized();var c=.6*s.lineWidth,d=Math.max(Math.floor((l-s.lineWidth)/(s.lineWidth+c)),0)+2,h=l/(d-.5);return Xn.bondSingleEither(t.paper,e,u,d,h,s,or(s,r,i))}(s,n,r,e,u);break;default:o=Xn.bondSingle(s.paper,n,r,s.options,or(s.options,e,u))}break;case q.PATTERN.TYPE.DOUBLE:ar(n.bid,e,t),o=e.b.stereo===q.PATTERN.STEREO.NONE&&e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?function(t,e,n,r,i,a,o){var s=e.p,u=n.p,l=e.norm,c=r.doubleBondShift,d=1.5*t.options.stereoBond,h=s.addScaled(l,d*c),f=u.addScaled(l,d*c);c>0?(a&&(h=h.addScaled(e.dir,d*ur(e.rightCos,e.rightSin))),o&&(f=f.addScaled(e.dir,-d*ur(n.leftCos,n.leftSin)))):c<0&&(a&&(h=h.addScaled(e.dir,d*ur(e.leftCos,e.leftSin))),o&&(f=f.addScaled(e.dir,-d*ur(n.rightCos,n.rightSin))));var p=sr(t,e,n,r,i);return Xn.bondDoubleStereoBold(t.paper,p,h,f,t.options,or(t.options,r,i))}(s,n,r,e,u,l,c):function(t,e,n,r,i,a){var o=r.b.stereo===q.PATTERN.STEREO.CIS_TRANS,s=e.p,u=n.p,l=e.norm,c=o?0:r.doubleBondShift,d=t.options,h=d.bondSpace/2,f=h+c*h,p=c*h-h,m=s.addScaled(l,f),g=u.addScaled(l,f),v=s.addScaled(l,p),y=u.addScaled(l,p);return c>0?(i&&(m=m.addScaled(e.dir,d.bondSpace*ur(e.rightCos,e.rightSin))),a&&(g=g.addScaled(e.dir,-d.bondSpace*ur(n.leftCos,n.leftSin)))):c<0&&(i&&(v=v.addScaled(e.dir,d.bondSpace*ur(e.leftCos,e.leftSin))),a&&(y=y.addScaled(e.dir,-d.bondSpace*ur(n.rightCos,n.rightSin)))),Xn.bondDouble(t.paper,m,v,g,y,o,d)}(s,n,r,e,l,c);break;case q.PATTERN.TYPE.TRIPLE:o=Xn.bondTriple(s.paper,n,r,s.options);break;case q.PATTERN.TYPE.AROMATIC:var d,h;o=n.loop>=0&&(null===(d=u.loops.get(n.loop))||void 0===d?void 0:d.aromatic)||r.loop>=0&&(null===(h=u.loops.get(r.loop))||void 0===h?void 0:h.aromatic)?Xn.bondSingle(s.paper,n,r,s.options):cr(s,n,r,e,l,c);break;case q.PATTERN.TYPE.SINGLE_OR_DOUBLE:o=function(t,e,n){var r=e.p,i=n.p,a=t.options,o=_.dist(r,i)/Number((a.bondSpace+a.lineWidth).toFixed());return 1&o||(o+=1),Xn.bondSingleOrDouble(t.paper,e,n,o,a)}(s,n,r);break;case q.PATTERN.TYPE.SINGLE_OR_AROMATIC:case q.PATTERN.TYPE.DOUBLE_OR_AROMATIC:o=cr(s,n,r,e,l,c);break;case q.PATTERN.TYPE.ANY:o=Xn.bondAny(s.paper,n,r,s.options);break;case q.PATTERN.TYPE.HYDROGEN:o=Xn.bondHydrogen(s.paper,n,r,s.options);break;case q.PATTERN.TYPE.DATIVE:o=Xn.bondDative(s.paper,n,r,s.options);break;default:throw new Error("Bond type "+e.b.type+" not supported")}return o}(t,this,l,c),this.rbb=Hn.relBox(this.path.getBBox()),t.addReObjectPath(Nn.data,this.visel,this.path,null,!0);var d={};d.path=function(t,e,n,r){var i=n.p,a=r.p,o=a.add(i).scaled(.5),s=a.sub(i).normalized(),u=s.rotateSC(1,0),l=[],c=t.options.lineWidth,d=t.options.bondSpace/2,h=c,f=2*c,p=1.5*d,m=1.5*d,g=3*d,v=.2;switch(e.b.reactingCenterStatus){case q.PATTERN.REACTING_CENTER.NOT_CENTER:l.push(o.addScaled(u,g).addScaled(s,v*g)),l.push(o.addScaled(u,-g).addScaled(s,-.2*g)),l.push(o.addScaled(u,g).addScaled(s,-.2*g)),l.push(o.addScaled(u,-g).addScaled(s,v*g));break;case q.PATTERN.REACTING_CENTER.CENTER:l.push(o.addScaled(u,g).addScaled(s,v*g).addScaled(s,h)),l.push(o.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,h)),l.push(o.addScaled(u,g).addScaled(s,v*g).addScaled(s,-h)),l.push(o.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,-h)),l.push(o.addScaled(s,p).addScaled(u,m)),l.push(o.addScaled(s,-p).addScaled(u,m)),l.push(o.addScaled(s,p).addScaled(u,-m)),l.push(o.addScaled(s,-p).addScaled(u,-m));break;case q.PATTERN.REACTING_CENTER.MADE_OR_BROKEN:l.push(o.addScaled(u,g).addScaled(s,f)),l.push(o.addScaled(u,-g).addScaled(s,f)),l.push(o.addScaled(u,g).addScaled(s,-f)),l.push(o.addScaled(u,-g).addScaled(s,-f));break;case q.PATTERN.REACTING_CENTER.ORDER_CHANGED:l.push(o.addScaled(u,g)),l.push(o.addScaled(u,-g));break;case q.PATTERN.REACTING_CENTER.MADE_OR_BROKEN_AND_CHANGED:l.push(o.addScaled(u,g).addScaled(s,f)),l.push(o.addScaled(u,-g).addScaled(s,f)),l.push(o.addScaled(u,g).addScaled(s,-f)),l.push(o.addScaled(u,-g).addScaled(s,-f)),l.push(o.addScaled(u,g)),l.push(o.addScaled(u,-g));break;default:return null}return Xn.reactingCenter(t.paper,l,t.options)}(r,this,l,c),d.path&&(d.rbb=Hn.relBox(d.path.getBBox()),t.addReObjectPath(Nn.data,this.visel,d.path,null,!0));var h={};h.path=function(t,e,n,r){var i=t.options,a=null;if(e.b.topology===q.PATTERN.TOPOLOGY.RING)a="rng";else{if(e.b.topology!==q.PATTERN.TOPOLOGY.CHAIN)return null;a="chn"}var o=n.p,s=r.p,u=s.add(o).scaled(.5),l=s.sub(o).normalized().rotateSC(1,0),c=i.lineWidth;e.doubleBondShift>0?l=l.scaled(-e.doubleBondShift):0===e.doubleBondShift&&(c+=i.bondSpace/2);var d=new _(2,1).scaled(i.bondSpace);e.b.type===q.PATTERN.TYPE.TRIPLE&&(c+=i.bondSpace);var h=u.add(new _(l.x*(d.x+c),l.y*(d.y+c)));return Xn.topologyMark(t.paper,h,a,i)}(r,this,l,c),h.path&&(h.rbb=Hn.relBox(h.path.getBBox()),t.addReObjectPath(Nn.data,this.visel,h.path,null,!0)),this.setHover(this.hover,r);var f=null,p=.6*n.subFontSize;n.showBondIds&&(f=dr(e,u,l,c,p,.5,.5,l.norm),t.addReObjectPath(Nn.indices,this.visel,f)),n.showHalfBondIds&&(f=dr(this.b.hb1,u,l,c,p,.8,.2,l.norm),t.addReObjectPath(Nn.indices,this.visel,f),f=dr(this.b.hb2,u,l,c,p,.2,.8,c.norm),t.addReObjectPath(Nn.indices,this.visel,f)),n.showLoopIds&&!n.showBondIds&&(f=dr(l.loop,u,l,c,p,.5,.5,c.norm),t.addReObjectPath(Nn.indices,this.visel,f),f=dr(c.loop,u,l,c,p,.5,.5,l.norm),t.addReObjectPath(Nn.indices,this.visel,f));var m=t.molecule.highlights,g=!1,v="";if(m.forEach((function(t){var n,r=null===(n=t.bonds)||void 0===n?void 0:n.includes(e);g=g||r,r&&(v=t.color)})),g){var y={fill:v,stroke:v,"stroke-width":7*n.lineattr["stroke-width"],"stroke-linecap":"round"},b=tt.obj2scaled(this.b.center,t.render.options),w=function(t,e,n){var r={x:e.p.x,y:e.p.y},i={x:n.p.x,y:n.p.y},a=t.render.paper,o="M".concat(r.x,",").concat(r.y," L").concat(i.x,",").concat(i.y);return a.path(o)}(t,l,c);w.attr(y),t.addReObjectPath(Nn.hovering,this.visel,w,b,!0)}}}}}],[{key:"isSelectable",value:function(){return!0}}]),s}(Fn);function ir(t,e,n,r){return t.neighbors.findIndex((function(t){var i=r.molecule.halfBonds.get(t);if(!i||i.bid===e)return!1;var a=r.bonds.get(i.bid);return!!a&&(a.b.type===q.PATTERN.TYPE.SINGLE&&a.b.stereo===q.PATTERN.STEREO.UP?a.b.end===i.begin||a.boldStereo&&n:!(a.b.type!==q.PATTERN.TYPE.DOUBLE||a.b.stereo!==q.PATTERN.STEREO.NONE||!n||!a.boldStereo))}))}function ar(t,e,n){var r,i,a=[e.b.begin,e.b.end].map((function(e){var r=n.molecule.atoms.get(e);if(!r)return-1;var i=ir(r,t,!0,n);return i<0?-1:r.neighbors[i]}));e.neihbid1=null!==(r=n.atoms.get(e.b.begin))&&void 0!==r&&r.showLabel?-1:a[0],e.neihbid2=null!==(i=n.atoms.get(e.b.end))&&void 0!==i&&i.showLabel?-1:a[1]}function or(t,e,n){var r,i,a="#000";if(0===e.b.stereo)return a;var o=null===(r=n.atoms.get(e.b.begin))||void 0===r?void 0:r.stereoLabel,s=null===(i=n.atoms.get(e.b.end))||void 0===i?void 0:i.stereoLabel,u="";return o&&!s?u=o:!o&&s&&(u=s),u&&t.colorStereogenicCenters!==In.Off&&t.colorStereogenicCenters!==In.LabelsOnly?Qn(t,u):a}function sr(t,e,n,r,i){var a=t.options,o=lr(e,r.neihbid1,a.stereoBond,i),s=lr(n,r.neihbid2,a.stereoBond,i),u=o[0],l=o[1],c=s[0],d=s[1];return Xn.bondSingleStereoBold(t.paper,u,l,c,d,a,or(a,r,i))}function ur(t,e){return e<0||Math.abs(t)>.9?0:e/(1-t)}function lr(t,e,n,r){var i=r.halfBonds.get(e),a=_.dot(t.dir,i.dir),o=_.cross(t.dir,i.dir),s=Math.sqrt(.5*(1-a)),u=i.dir.rotateSC((o>=0?-1:1)*s,Math.sqrt(.5*(1+a))),l=t.p.addScaled(u,.7*n/(s+.3)),c=t.p.addScaled(u.negated(),.7*n/(s+.3));return o>0?[l,c]:[c,l]}function cr(t,e,n,r,i,a){var o=[.125,.125,.005,.125],s=null,u=null,l=t.options,c=r.doubleBondShift;r.b.type===q.PATTERN.TYPE.SINGLE_OR_AROMATIC&&(s=c>0?1:2,u=o.map((function(t){return 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e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"rxnPlus")).item=t,e}return(0,i.Z)(o,[{key:"hoverPath",value:function(t){var e=tt.obj2scaled(this.item.pp,t.options),n=t.options.scale;return t.paper.rect(e.x-n/4,e.y-n/4,n/2,n/2,n/8)}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Nn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.hoverPath(t.render).attr(n.selectionStyle)}},{key:"show",value:function(t,e,n){var r=t.render,i=tt.obj2scaled(this.item.pp,n),a=Xn.plus(r.paper,i,n),o=n.offset;null!=o&&a.translateAbs(o.x,o.y),this.visel.add(a,it.fromRelBox(Hn.relBox(a.getBBox())))}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Fn);var Rr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"sgroupData")).sgroup=t,e}return(0,i.Z)(o,[{key:"hoverPath",value:function(t){var e=this.sgroup.dataArea,n=tt.obj2scaled(e.p0,t.options),r=tt.obj2scaled(e.p1,t.options).sub(n);return t.paper.rect(n.x,n.y,r.x,r.y)}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Nn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.hoverPath(t.render).attr(n.selectionStyle)}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Fn);var Pr=Hn.tfx,Tr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"sgroup")).item=t,e}return(0,i.Z)(o,[{key:"draw",value:function(t,e){this.render=t.render;var n=this.render.paper.set(),r=new H(e.atoms),i=st.getCrossBonds(t.molecule,r);st.bracketPos(e,t.molecule,i);var a=e.bracketBox,o=e.bracketDir;e.areas=[a];var s=t.molecule.functionalGroups;if(ft.isContractedFunctionalGroup(e.id,s))e.atoms.forEach((function(n){ft.isAttachmentPointAtom(n,t.molecule)&&(e.firstSgroupAtom=t.molecule.atoms.get(n),e.functionalGroup=!0)}));else switch(e.type){case"MUL":kr(n,this.render,e,i,r,a,o,e.data.mul);break;case"SRU":var u=e.data.connectivity||"eu";"ht"===u&&(u="");var l=e.data.subscript||"n";kr(n,this.render,e,i,r,a,o,l,u);break;case"SUP":kr(n,this.render,e,i,r,a,o,e.data.name,null,{"font-style":"italic"});break;case"GEN":kr(n,this.render,e,i,r,a,o);break;case"DAT":n=function(t,e){return st.bracketPos(e,t.molecule),e.areas=e.bracketBox?[e.bracketBox]:[],null===e.pp&&e.calculatePP(t.molecule),e.data.attached?function(t,e){var n=t.render,r=n.options,i=n.paper,a=i.set();return st.getAtoms(t,e).forEach((function(o){var s=t.atoms.get(o),u=tt.obj2scaled(s.a.pp,r),l=s.visel.boundingBox;null!==l&&(u.x=Math.max(u.x,l.p1.x)),u.x+=r.lineWidth;var c=Br(i,u,e,r),d=Hn.relBox(c.getBBox());c.translateAbs(.5*d.width,-.3*d.height),a.push(c);var h=it.fromRelBox(Hn.relBox(c.getBBox()));h=h.transform(tt.scaled2obj,n.options),e.areas.push(h)})),a}(t,e):function(t,e){var n=t.render,r=n.options,i=n.paper,a=i.set(),o=Br(i,e.pp.scaled(r.scale),e,r),s=Hn.relBox(o.getBBox());o.translateAbs(.5*s.width,-.5*s.height),a.push(o);var u=it.fromRelBox(Hn.relBox(o.getBBox()));return e.dataArea=u.transform(tt.scaled2obj,n.options),t.sgroupData.has(e.id)||t.sgroupData.set(e.id,new Rr(e)),a}(t,e)}(t,e)}return n}},{key:"getTextHighlightDimensions",value:function(){var t=arguments.length>0&&void 0!==arguments[0]?arguments[0]:0,e=0,n=0,r=0,i=0,a=this.item;if(a.functionalGroup&&!a.data.expanded&&a.firstSgroupAtom){var o=a.firstSgroupAtom.pp,s=(0,m.Z)(a.atoms,1)[0],u=this.render.ctab.atoms.get(s),l=u.visel.boundingBox||u.visel.oldBoundingBox;if(l){var c=tt.obj2scaled(o,this.render.options),d=c.x,h=c.y,f=l.p0,p=l.p1;e=d-(r=p.x-f.x+2*t)/2,n=h-(i=p.y-f.y+2*t)/2}}return{startX:e,startY:n,width:r,height:i}}},{key:"makeSelectionPlate",value:function(t,e,n){var r=this.item,i=t.molecule.functionalGroups;if(ft.isContractedFunctionalGroup(r.id,i)){var a=this.getTextHighlightDimensions(this.render.options.fontsz/2),o=a.startX,s=a.startY,u=a.width,l=a.height;return e.rect(o,s,u,l).attr(n.selectionStyle)}}},{key:"drawHover",value:function(t){var e=t.options,n=t.paper,r=this.item,i=function(t,e){var n=t.bracketBox.transform(tt.obj2scaled,e),r=e.lineWidth,i=new _(4*r,6*r);n=n.extend(i,i);var a=t.bracketDir,o=a.rotateSC(1,0),s=_.lc2(a,n.p0.x,o,n.p0.y),u=_.lc2(a,n.p0.x,o,n.p1.y),l=_.lc2(a,n.p1.x,o,n.p0.y),c=_.lc2(a,n.p1.x,o,n.p1.y),d=e.contractedFunctionalGroupSize,h=(l.x+s.x)/2-d/2,f=(u.y+s.y)/2-d/2;if(t.firstSgroupAtom){var p=new _(d/2,d/2,0),m=_.diff(t.firstSgroupAtom.pp.scaled(40),p);h=m.x,f=m.y}return{a0:s,a1:u,b0:l,b1:c,startX:h,startY:f,size:d}}(r,e),a=i.a0,o=i.a1,s=i.b0,u=i.b1,l=t.ctab.molecule.functionalGroups,c=n.set();if(ft.isContractedFunctionalGroup(r.id,l)){var d=this.getTextHighlightDimensions(e.fontsz/2),h=d.startX,f=d.startY,p=d.width,m=d.height;r.hovering=n.rect(h,f,p,m).attr(e.hoverStyle)}else r.hovering=n.path("M{0},{1}L{2},{3}L{4},{5}L{6},{7}L{0},{1}",Pr(a.x),Pr(a.y),Pr(o.x),Pr(o.y),Pr(u.x),Pr(u.y),Pr(s.x),Pr(s.y)).attr(e.hoverStyle);c.push(r.hovering),st.getAtoms(t.ctab.molecule,r).forEach((function(e){c.push(t.ctab.atoms.get(e).makeHoverPlate(t))}),this),st.getBonds(t.ctab.molecule,r).forEach((function(e){c.push(t.ctab.bonds.get(e).makeHoverPlate(t))}),this),t.ctab.addReObjectPath(Nn.hovering,this.visel,c)}},{key:"show",value:function(t){var e=t.render,n=this.item;if("MRV_IMPLICIT_H"!==n.data.fieldName){var r=e.ctab,i=this.draw(r,n);t.addReObjectPath(Nn.data,this.visel,i,null,!0),this.setHover(this.hover,e)}}}],[{key:"isSelectable",value:function(){return!1}}]),o}(Fn);function kr(t,e,n,r,i,a,o,s,u,l){for(var c=function(t,e,n,r,i,a,o){function s(t,e,n,r){this.c=t,this.d=e,this.n=e.rotateSC(1,0),this.w=n,this.h=r}var u=[],l=i.rotateSC(1,0),c=Object.values(e),d=c.flat();return d.length<2?function(){i=i||new _(1,0),l=l||i.rotateSC(1,0);var t=Math.min(.25,.3*r.sz().x),e=_.lc2(i,r.p0.x,l,.5*(r.p0.y+r.p1.y)),n=_.lc2(i,r.p1.x,l,.5*(r.p0.y+r.p1.y)),a=r.sz().y;u.push(new s(e,i.negated(),t,a),new s(n,i,t,a))}():2===d.length&&2===c.length?function(){var e=t.bonds.get(d[0]),n=t.bonds.get(d[1]),r=e.getCenter(t),i=n.getCenter(t),l=-1,c=-1,h=-1,f=-1,p=_.centre(r,i),m=_.diff(i,r).normalized(),g=m.negated(),v=m.rotateSC(1,0),y=v.negated();t.sGroupForest.children.get(o).forEach((function(t){var e=a.ctab.sgroups.get(t).visel.boundingBox;e=e.translate((a.options.offset||new _).negated()).transform(tt.scaled2obj,a.options),l=Math.max(l,Hn.shiftRayBox(r,g,e)),c=Math.max(c,Hn.shiftRayBox(i,m,e)),h=Math.max(h,Hn.shiftRayBox(p,v,e)),f=Math.max(f,Hn.shiftRayBox(p,y,e))}),this),l=Math.max(l+.2,0),c=Math.max(c+.2,0);var b=1.5+(h=Math.max(Math.max(h,f)+.1,0));u.push(new s(r.addScaled(g,l),g,.25,b),new s(i.addScaled(m,c),m,.25,b))}():function(){for(var e=0;e<d.length;++e){var r=t.bonds.get(d[e]),i=r.getCenter(t),a=n.has(r.begin)?r.getDir(t):r.getDir(t).negated();u.push(new s(i,a,.2,1))}}(),u}(e.ctab.molecule,r,i,a,o,e,n.id),d=-1,h=0;h<c.length;++h){var f=c[h],p=Xn.bracket(e.paper,tt.obj2scaled(f.d,e.options),tt.obj2scaled(f.n,e.options),tt.obj2scaled(f.c,e.options),f.w,f.h,e.options);t.push(p),(d<0||c[d].d.x<f.d.x||c[d].d.x===f.d.x&&c[d].d.y>f.d.y)&&(d=h)}var m=c[d];function g(n,r){var i=tt.obj2scaled(m.c.addScaled(m.n,r*m.h),e.options),a=e.paper.text(i.x,i.y,n).attr({font:e.options.font,"font-size":e.options.fontszsub});l&&a.attr(l);var o=it.fromRelBox(Hn.relBox(a.getBBox())),s=Math.max(Hn.shiftRayBox(i,m.d.negated(),o),3)+2;a.translateAbs(s*m.d.x,s*m.d.y),t.push(a)}s&&g(s,.5),u&&g(u,-.5)}function Br(t,e,n,r){var i=t.text(e.x,e.y,n.data.fieldValue).attr({font:r.font,"font-size":r.fontsz}),a=i.getBBox(),o=t.rect(a.x-1,a.y-1,a.width+2,a.height+2,3,3);o=n.selected?o.attr(r.selectionStyle):o.attr({fill:"#fff",stroke:"#fff"});var s=t.set();return s.push(o,i.toFront()),s}var Cr=Hn.tfx,Mr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"simpleObject")).item=t,e}return(0,i.Z)(o,[{key:"calcDistance",value:function(t,e){var n,r=new _(t.x,t.y),i=this.getReferencePointDistance(t),a=this.item,o=a.mode,s=a.pos;switch(o){case vt.ellipse:var u=_.diff(s[1],s[0]),l=u.x/2,c=u.y/2,d=_.sum(s[0],new _(l,c)),h=_.diff(r,d);n=0!==l&&0!==c?Math.abs(1-h.x*h.x/(l*l)-h.y*h.y/(c*c)):Zr(s,r);break;case vt.rectangle:var f=Math.min(s[0].x,s[1].x),p=Math.min(s[0].y,s[1].y),m=Math.max(s[0].x,s[1].x),g=Math.max(s[0].y,s[1].y),v=[];r.x>=f&&r.x<=m&&(r.y<p?v.push(p-r.y):r.y>g?v.push(r.y-g):v.push(r.y-p,g-r.y)),r.x<f&&r.y<p&&v.push(_.dist(new _(f,p),r)),r.x>m&&r.y>g&&v.push(_.dist(new _(m,g),r)),r.x<f&&r.y>g&&v.push(_.dist(new _(f,g),r)),r.x>m&&r.y<p&&v.push(_.dist(new _(m,p),r)),r.y>=p&&r.y<=g&&(r.x<f?v.push(f-r.x):r.x>m?v.push(r.x-m):v.push(r.x-f,m-r.x)),n=Math.min.apply(Math,v);break;case vt.line:n=Zr(s,r);break;default:throw new Error("Unsupported shape type")}var y=i.minDist<=8/e?i.refPoint:null;return{minDist:n=Math.min(i.minDist,n),refPoint:y}}},{key:"getReferencePointDistance",value:function(t){var e=[];return this.getReferencePoints().forEach((function(n){e.push({minDist:Math.abs(_.dist(t,n)),refPoint:n})})),e.reduce((function(t,e){return t&&t.minDist<e.minDist?t:e}),null)}},{key:"getReferencePoints",value:function(){var t=arguments.length>0&&void 0!==arguments[0]&&arguments[0],e=[];switch(this.item.mode){case vt.ellipse:case vt.rectangle:var n=new _(Math.min(this.item.pos[0].x,this.item.pos[1].x),Math.min(this.item.pos[0].y,this.item.pos[1].y)),r=Math.abs(_.diff(this.item.pos[0],this.item.pos[1]).x),i=Math.abs(_.diff(this.item.pos[0],this.item.pos[1]).y);e.push(new _(n.x+.5*r,n.y),new _(n.x+r,n.y+.5*i),new _(n.x+.5*r,n.y+i),new _(n.x,n.y+.5*i)),t&&this.item.mode!==vt.rectangle||e.push(n,new _(n.x,n.y+i),new _(n.x+r,n.y+i),new _(n.x+r,n.y));break;case vt.line:this.item.pos.forEach((function(t){return e.push(new _(t.x,t.y,0))}));break;default:throw new Error("Unsupported shape type")}return e}},{key:"hoverPath",value:function(t){var e=[];this.item.pos.forEach((function(n,r){e[r]=tt.obj2scaled(n,t.options)}));var n=t.options.scale,r=[];switch(this.item.mode){case vt.ellipse:var i=_.diff(e[1],e[0]),a=i.x/2,o=i.y/2;r.push(t.paper.ellipse(Cr(e[0].x+a),Cr(e[0].y+o),Cr(Math.abs(a)+n/8),Cr(Math.abs(o)+n/8))),Math.abs(a)-n/8>0&&Math.abs(o)-n/8>0&&r.push(t.paper.ellipse(Cr(e[0].x+a),Cr(e[0].y+o),Cr(Math.abs(a)-n/8),Cr(Math.abs(o)-n/8)));break;case vt.rectangle:r.push(t.paper.rect(Cr(Math.min(e[0].x,e[1].x)-n/8),Cr(Math.min(e[0].y,e[1].y)-n/8),Cr(Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)+n/4),Cr(Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)+n/4))),Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)-n/4>0&&Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)-n/4>0&&r.push(t.paper.rect(Cr(Math.min(e[0].x,e[1].x)+n/8),Cr(Math.min(e[0].y,e[1].y)+n/8),Cr(Math.max(e[0].x,e[1].x)-Math.min(e[0].x,e[1].x)-n/4),Cr(Math.max(e[0].y,e[1].y)-Math.min(e[0].y,e[1].y)-n/4)));break;case vt.line:var s=[],u=Math.atan((e[1].y-e[0].y)/(e[1].x-e[0].x)),l={x:0,y:0},c={x:0,y:0},d=e[0].x>e[1].x?-1:1;l.x=e[0].x-d*(n/8*Math.cos(u)),l.y=e[0].y-d*(n/8*Math.sin(u)),c.x=e[1].x+d*(n/8*Math.cos(u)),c.y=e[1].y+d*(n/8*Math.sin(u)),s.push("M",l.x+d*n/8*Math.sin(u),l.y-d*n/8*Math.cos(u)),s.push("L",c.x+d*n/8*Math.sin(u),c.y-d*n/8*Math.cos(u)),s.push("L",c.x-d*n/8*Math.sin(u),c.y+d*n/8*Math.cos(u)),s.push("L",l.x-d*n/8*Math.sin(u),l.y+d*n/8*Math.cos(u)),s.push("L",l.x+d*n/8*Math.sin(u),l.y-d*n/8*Math.cos(u)),r.push(t.paper.path(s));break;default:throw new Error("Unsupported shape type")}return r.map((function(t){return{path:t,stylesApplied:!1}}))}},{key:"drawHover",value:function(t){var e=this.hoverPath(t).map((function(e){return e.stylesApplied?e.path:e.path.attr(t.options.hoverStyle)}));return t.ctab.addReObjectPath(Nn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){var r=this.item.pos.map((function(e){return tt.obj2scaled(e,t.render.options)||new _})),i=this.getReferencePoints(),a=t.render.options.scale,o=t.render.paper.set();return o.push(Nr(this.item.mode,e,r).attr(n.hoverStyleSimpleObject)),i.forEach((function(e){var n=tt.obj2scaled(e,t.render.options);o.push(t.render.paper.circle(n.x,n.y,a/8).attr({fill:"black"}))})),o}},{key:"show",value:function(t,e){var n=t.render,r=this.item.pos.map((function(t){return tt.obj2scaled(t,e)||new _})),i=Nr(this.item.mode,n.paper,r,e),a=e.offset;null!=a&&i.translateAbs(a.x,a.y),this.visel.add(i,it.fromRelBox(Hn.relBox(i.getBBox())))}}],[{key:"isSelectable",value:function(){return!0}}]),o}(Fn);function Zr(t,e){var n;if((e.x<Math.min(t[0].x,t[1].x)||e.x>Math.max(t[0].x,t[1].x))&&(e.y<Math.min(t[0].y,t[1].y)||e.y>Math.max(t[0].y,t[1].y)))n=Math.min(_.dist(t[0],e),_.dist(t[1],e));else{var r=_.dist(t[0],t[1]),i=_.dist(t[0],e),a=_.dist(t[1],e),o=(r+i+a)/2;n=2/r*Math.sqrt(o*(o-r)*(o-i)*(o-a))}return n}function Nr(t,e,n,r){var i;switch(t){case vt.ellipse:i=Xn.ellipse(e,n,r);break;case vt.rectangle:i=Xn.rectangle(e,n,r);break;case vt.line:i=Xn.line(e,n,r);break;default:throw new Error("Unsupported shape type")}return i}var Ir=Hn.tfx,Lr=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t){var e;return(0,r.Z)(this,o),(e=a.call(this,"loop")).loop=t,e.centre=new _,e.radius=new _,e}return(0,i.Z)(o,[{key:"show",value:function(t,e,n){var r=this,i=t.render.paper,a=t.molecule,o=this.loop;this.centre=new _,o.hbs.forEach((function(e){var i=a.halfBonds.get(e),s=t.bonds.get(i.bid),u=tt.obj2scaled(t.atoms.get(i.begin).a.pp,n);s.b.type!==q.PATTERN.TYPE.AROMATIC&&(o.aromatic=!1),r.centre.add_(u)})),o.convex=!0;for(var s=0;s<this.loop.hbs.length;++s){var u=a.halfBonds.get(o.hbs[s]),l=a.halfBonds.get(o.hbs[(s+1)%o.hbs.length]);Math.atan2(_.cross(u.dir,l.dir),_.dot(u.dir,l.dir))>0&&(o.convex=!1)}if(this.centre=this.centre.scaled(1/o.hbs.length),this.radius=-1,o.hbs.forEach((function(e){var i=a.halfBonds.get(e),o=tt.obj2scaled(t.atoms.get(i.begin).a.pp,n),s=tt.obj2scaled(t.atoms.get(i.end).a.pp,n),u=_.diff(s,o).rotateSC(1,0).normalized(),l=_.dot(_.diff(o,r.centre),u);r.radius=r.radius<0?l:Math.min(r.radius,l)})),this.radius*=.7,o.aromatic){var c=null;if(o.convex&&n.aromaticCircle)c=i.circle(this.centre.x,this.centre.y,this.radius).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"]});else{for(var d="",h=0;h<o.hbs.length;++h){var f=a.halfBonds.get(o.hbs[h]),p=a.halfBonds.get(o.hbs[(h+1)%o.hbs.length]),m=Math.atan2(_.cross(f.dir,p.dir),_.dot(f.dir,p.dir)),g=(Math.PI-m)/2,v=p.dir.rotate(g),y=tt.obj2scaled(t.atoms.get(p.begin).a.pp,n),b=Math.sin(g);Math.abs(b)<.1&&(b=.1*b/Math.abs(b));var w=n.bondSpace/b,x=y.addScaled(v,-w);d+=0===h?"M":"L",d+=Ir(x.x)+","+Ir(x.y)}d+="Z",c=i.path(d).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"],"stroke-dasharray":"- "})}t.addReObjectPath(Nn.data,this.visel,c,null,!0)}}},{key:"isValid",value:function(t,e){var n=t.halfBonds;return this.loop.hbs.every((function(t){return n.has(t)&&n.get(t).loop===e}))}}],[{key:"isSelectable",value:function(){return!1}}]),o}(Fn);function Dr(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}var _r=function(t){(0,l.Z)(s,t);var e,n,o=(e=s,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof Proxy)return!0;try{return Boolean.prototype.valueOf.call(Reflect.construct(Boolean,[],(function(){}))),!0}catch(t){return!1}}(),function(){var t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function s(t){var e;return(0,r.Z)(this,s),e=o.call(this,"text"),(0,a.Z)((0,g.Z)(e),"paths",[]),e.item=t,e}return(0,i.Z)(s,[{key:"getReferencePoints",value:function(){if(!this.paths.length)return[];var t=this.getRelBox(this.paths),e=t.p0,n=t.p1,r=this.item.position,i=Math.abs(_.diff(e,n).x)/40,a=Math.abs(_.diff(e,n).y)/40,o=[];return o.push(this.item.position,new _(r.x,r.y+a),new _(r.x+i,r.y+a),new _(r.x+i,r.y)),o}},{key:"hoverPath",value:function(t){var e=this.getRelBox(this.paths),n=e.p0,r=e.p1,i=n.sub(t.options.offset),a=r.sub(n),o=a.x,s=a.y;return t.paper.rect(i.x,i.y,o,s,5)}},{key:"getRelBox",value:function(t){var e=this,n=t[0][0].getBBox().x,r=t[0],i=Math.min.apply(Math,(0,u.Z)(r.map((function(t){return t.getBBox().y})))),a=t.reduce((function(t,n){return e.getRowWidth(n)>e.getRowWidth(t)?n:t}),t[0]),o=a[a.length-1],s=o.getBBox().x+o.getBBox().width,l=t[t.length-1],c=Math.max.apply(Math,(0,u.Z)(l.map((function(t){return t.getBBox().y+t.getBBox().height}))));return{p0:new _(n,i),p1:new _(s,c)}}},{key:"getRowWidth",value:function(t){return t.reduce((function(t,e){return t+e.getBBox().width}),0)}},{key:"drawHover",value:function(t){if(!this.paths.length)return null;var e=this.hoverPath(t).attr(t.options.hoverStyle);return t.ctab.addReObjectPath(Nn.hovering,this.visel,e),e}},{key:"makeSelectionPlate",value:function(t,e,n){return this.paths.length&&e?this.hoverPath(t.render).attr(n.selectionStyle):null}},{key:"show",value:function(t,e,n){var r=this,i=t.render,o=i.paper,s=tt.obj2scaled(this.item.position,n),u=0;this.paths=[];var l=this.item.content?JSON.parse(this.item.content):null;l&&(l.blocks.forEach((function(t){var e=r.getRanges(t,n),i=0,l=[];e.forEach((function(e){var r=(0,m.Z)(e,3),c=r[0],d=r[1],h=r[2];t.text=t.text.replace(/[^\S\r\n]/g," ");var f=o.text(s.x,s.y,t.text.substring(c,d+1)||" ").attr(function(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?Dr(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):Dr(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}({font:n.font,"font-size":n.fontsz,"text-anchor":"start",fill:"#000000"},h));f.translateAbs(i,u+(h.shiftY||0)),l.push(f),i+=f.getBBox().width})),r.paths.push(l);var c=r.getRelBox([l]),d=c.p0,h=c.p1;u+=Math.abs(_.diff(d,h).y)})),this.item.setPos(this.getReferencePoints()),i.ctab.addReObjectPath(Nn.data,this.visel,(0,B.flatten)(this.paths),null,!0))}},{key:"getRanges",value:function(t,e){for(var n=[],r=0,i=this.getStyles(t,r,e),a=1;a<t.text.length;a++){var o=this.getStyles(t,a,e);(0,B.isEqual)(i,o)||(n.push([r,a-1,i]),i=o,r=a)}return n.push([r,t.text.length-1,i]),n}},{key:"getStyles",value:function(t,e,n){var r=t.inlineStyleRanges.filter((function(t){return t.offset<=e&&e<t.offset+t.length})),i=r.reduce((function(t,e){var n;return e.style.includes(Pt.FontSize)?null===(n=e.style.match(/\d+/))||void 0===n?void 0:n[0]:t}),null);return r.reduce((function(t,e){var r=i||n.fontsz,a=.8*(i||n.fontszsub);switch(e.style){case Pt.Bold:t["font-weight"]="bold";break;case Pt.Italic:t["font-style"]="italic";break;case Pt.Subscript:t["font-size"]=a+"px",t.shiftY=r/3;break;case Pt.Superscript:t["font-size"]=a+"px",t.shiftY=-r/3;break;case"".concat(Pt.FontSize,"_").concat(i,"px"):t["font-size"]=i+"px"}return t}),{})}}],[{key:"isSelectable",value:function(){return!0}}]),s}(Fn);function jr(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}var Gr=function(){function t(e,n){var i=this;(0,r.Z)(this,t),(0,a.Z)(this,"atoms",new Map),(0,a.Z)(this,"bonds",new Map),(0,a.Z)(this,"reloops",new Map),(0,a.Z)(this,"rxnPluses",new Map),(0,a.Z)(this,"rxnArrows",new Map),(0,a.Z)(this,"frags",new St),(0,a.Z)(this,"rgroups",new St),(0,a.Z)(this,"sgroups",new Map),(0,a.Z)(this,"sgroupData",new Map),(0,a.Z)(this,"enhancedFlags",new Map),(0,a.Z)(this,"simpleObjects",new Map),(0,a.Z)(this,"texts",new Map),(0,a.Z)(this,"initialized",!1),(0,a.Z)(this,"layers",[]),(0,a.Z)(this,"connectedComponents",new St),(0,a.Z)(this,"ccFragmentType",new St),(0,a.Z)(this,"structChanged",!1),(0,a.Z)(this,"atomsChanged",new Map),(0,a.Z)(this,"simpleObjectsChanged",new Map),(0,a.Z)(this,"rxnArrowsChanged",new Map),(0,a.Z)(this,"rxnPlusesChanged",new Map),(0,a.Z)(this,"enhancedFlagsChanged",new Map),(0,a.Z)(this,"bondsChanged",new Map),(0,a.Z)(this,"textsChanged",new Map),this.render=n,this.molecule=e||new Tt,this.initLayers(),this.clearMarks(),e.atoms.forEach((function(t,e){i.atoms.set(e,new Jn(t))})),e.bonds.forEach((function(t,e){i.bonds.set(e,new rr(t))})),e.loops.forEach((function(t,e){i.reloops.set(e,new Lr(t))})),e.rxnPluses.forEach((function(t,e){i.rxnPluses.set(e,new Sr(t))})),e.rxnArrows.forEach((function(t,e){i.rxnArrows.set(e,new Or(t))})),e.simpleObjects.forEach((function(t,e){i.simpleObjects.set(e,new Mr(t))})),e.texts.forEach((function(t,e){i.texts.set(e,new _r(t))})),e.frags.forEach((function(t,e){i.frags.set(e,new vr(t)),t&&i.enhancedFlags.set(e,new gr)})),e.rgroups.forEach((function(t,e){i.rgroups.set(e,new br(t))})),e.sgroups.forEach((function(t,e){i.sgroups.set(e,new Tr(t)),"DAT"!==t.type||t.data.attached||i.sgroupData.set(e,new Rr(t)),ft.isFunctionalGroup(t)&&i.molecule.functionalGroups.set(e,new ft(t))}))}return(0,i.Z)(t,[{key:"connectedComponentRemoveAtom",value:function(t,e){var n=e||this.atoms.get(t);if(n&&!(n.component<0)){var r=this.connectedComponents.get(n.component);r.delete(t),r.size<1&&this.connectedComponents.delete(n.component),n.component=-1}}},{key:"clearConnectedComponents",value:function(){this.connectedComponents.clear(),this.atoms.forEach((function(t){t.component=-1}))}},{key:"getConnectedComponent",value:function(t,e){for(var n=this,r=Array.isArray(t)?Array.from(t):[t],i=new H;r.length>0;){var a=r.pop();i.add(a);var o=this.atoms.get(a);o&&(o.component>=0&&e.add(o.component),o.a.neighbors.forEach((function(t){var e=n.molecule.halfBonds.get(t);if(e){var a=e.end;i.has(a)||r.push(a)}})))}return i}},{key:"addConnectedComponent",value:function(t){var e=this,n=this.connectedComponents.add(t),r=new H,i=this.getConnectedComponent(Array.from(t),r);r.delete(n);var a=-1;return i.forEach((function(t){var r=e.atoms.get(t);r&&(r.component=n,-1!==r.a.rxnFragmentType&&(a=r.a.rxnFragmentType))})),this.ccFragmentType.set(n,a),n}},{key:"removeConnectedComponent",value:function(t){var e=this;return this.connectedComponents.get(t).forEach((function(t){var n=e.atoms.get(t);n&&(n.component=-1)})),this.connectedComponents.delete(t)}},{key:"assignConnectedComponents",value:function(){var t=this;this.atoms.forEach((function(e,n){if(!(e.component>=0)){var r=new H,i=t.getConnectedComponent(n,r);r.forEach((function(e){t.removeConnectedComponent(e)})),t.addConnectedComponent(i)}}))}},{key:"initLayers",value:function(){for(var t in Nn)this.layers[Nn[t]]=this.render.paper.rect(0,0,10,10).attr({class:t+"Layer",fill:"#000",opacity:"0.0"}).toFront()}},{key:"addReObjectPath",value:function(t,e,n){var r=this,i=arguments.length>3&&void 0!==arguments[3]?arguments[3]:null,a=arguments.length>4&&void 0!==arguments[4]&&arguments[4];n&&this.layers[t].node.parentNode&&(Array.isArray(n)?n:[n]).forEach((function(n){var o=r.render.options.offset,s=a?it.fromRelBox(Hn.relBox(n.getBBox())):null,u=i&&s?s.translate(i.negated()):null;null!==o&&(n.translateAbs(o.x,o.y),s=s?s.translate(o):null),e.add(n,s,u),n.insertBefore(r.layers[Nn[t]])}))}},{key:"clearMarks",value:function(){var e=this;Object.keys(t.maps).forEach((function(t){e[t+"Changed"]=new Map})),this.structChanged=!1}},{key:"markItemRemoved",value:function(){this.structChanged=!0}},{key:"markBond",value:function(t,e){this.markItem("bonds",t,e)}},{key:"markAtom",value:function(t,e){this.markItem("atoms",t,e)}},{key:"markItem",value:function(t,e,n){var r=this[t+"Changed"],i=r.has(e)?Math.max(n,r.get(e)):n;r.set(e,i),this[t].has(e)&&this.clearVisel(this[t].get(e).visel)}},{key:"clearVisel",value:function(t){t.paths.forEach((function(t){t.remove()})),t.clear()}},{key:"eachItem",value:function(e){var n=this;Object.keys(t.maps).forEach((function(t){n[t].forEach(e)}))}},{key:"getVBoxObj",value:function(e){var n=this;Fr(e=e||{})&&Object.keys(t.maps).forEach((function(t){e[t]=Array.from(n[t].keys())}));var r=null;return Object.keys(t.maps).forEach((function(t){e[t]&&e[t].forEach((function(e){var i=n[t].get(e).getVBoxObj(n.render);i&&(r=r?it.union(r,i):i.clone())}))})),r=r||new it(0,0,0,0)}},{key:"translate",value:function(t){this.eachItem((function(e){return e.visel.translate(t)}))}},{key:"scale",value:function(t){this.eachItem((function(e){return function(t,e){for(var n=0;n<t.paths.length;++n)Hr(t.paths[n],e)}(e.visel,t)}))}},{key:"clearVisels",value:function(){var t=this;this.eachItem((function(e){return t.clearVisel(e.visel)}))}},{key:"update",value:function(e){var n=this;e=e||!this.initialized,Object.keys(t.maps).forEach((function(t){var r=n[t+"Changed"];e?n[t].forEach((function(t,e){return r.set(e,1)})):r.forEach((function(e,i){n[t].has(i)||r.delete(i)}))})),this.atomsChanged.forEach((function(t,e){return n.connectedComponentRemoveAtom(e)})),this.frags.filter((function(t,e){return!e.calcBBox(n.render.ctab,t,n.render)})).forEach((function(t,e){n.clearVisel(t.visel),n.frags.delete(e),n.molecule.frags.delete(e)})),Object.keys(t.maps).forEach((function(t){var e=n[t+"Changed"];e.forEach((function(r,i){n.clearVisel(n[t].get(i).visel),n.structChanged=n.structChanged||e.get(i)>0}))})),this.sgroups.forEach((function(t){n.clearVisel(t.visel),t.hovering=null,t.selectionPlate=null})),this.frags.forEach((function(t){n.clearVisel(t.visel)})),this.rgroups.forEach((function(t){n.clearVisel(t.visel)})),e&&(this.clearConnectedComponents(),this.molecule.initHalfBonds(),this.molecule.initNeighbors());var r=Array.from(this.atomsChanged.keys());this.molecule.updateHalfBonds(r),this.molecule.sortNeighbors(r),this.assignConnectedComponents(),this.initialized=!0,this.verifyLoops();var i=e||this.structChanged;return i&&this.updateLoops(),this.showLabels(),this.showBonds(),i&&this.showLoops(),this.showReactionSymbols(),this.showSGroups(),this.showFragments(),this.showRGroups(),this.showEnhancedFlags(),this.showSimpleObjects(),this.showTexts(),this.clearMarks(),!0}},{key:"updateLoops",value:function(){var t=this;this.reloops.forEach((function(e){t.clearVisel(e.visel)}));var e=this.molecule.findLoops();e.bondsToMark.forEach((function(e){t.markBond(e,1)})),e.newLoops.forEach((function(e){t.reloops.set(e,new Lr(t.molecule.loops.get(e)))}))}},{key:"showLoops",value:function(){var t=this,e=this.render.options;this.reloops.forEach((function(n,r){n.show(t,r,e)}))}},{key:"showSimpleObjects",value:function(){var t=this,e=this.render.options;this.simpleObjectsChanged.forEach((function(n,r){var i=t.simpleObjects.get(r);i&&i.show(t,e)}))}},{key:"showTexts",value:function(){var t=this,e=this.render.options;this.textsChanged.forEach((function(n,r){var i=t.texts.get(r);i&&i.show(t,r,e)}))}},{key:"showReactionSymbols",value:function(){var t=this,e=this.render.options;this.rxnArrowsChanged.forEach((function(n,r){var i=t.rxnArrows.get(r);i&&i.show(t,r,e)})),this.rxnPlusesChanged.forEach((function(n,r){var i=t.rxnPluses.get(r);i&&i.show(t,r,e)}))}},{key:"showSGroups",value:function(){var t=this;this.molecule.sGroupForest.getSGroupsBFS().reverse().forEach((function(e){var n=t.sgroups.get(e);n&&n.show(t)}))}},{key:"showFragments",value:function(){var t=this;this.frags.forEach((function(e,n){var r=e.draw(t.render,n);r&&t.addReObjectPath(Nn.data,e.visel,r,null,!0)}))}},{key:"showRGroups",value:function(){var t=this,e=this.render.options;this.rgroups.forEach((function(n,r){n.show(t,r,e)}))}},{key:"loopRemove",value:function(t){var e=this,n=this.reloops.get(t);if(n){this.clearVisel(n.visel);var r=[];n.loop.hbs.forEach((function(t){var n=e.molecule.halfBonds.get(t);n&&(n.loop=-1,e.markBond(n.bid,1),e.markAtom(n.begin,1),r.push(n.bid))})),this.reloops.delete(t),this.molecule.loops.delete(t)}}},{key:"verifyLoops",value:function(){var t=this;this.reloops.forEach((function(e,n){e.isValid(t.molecule,n)||t.loopRemove(n)}))}},{key:"showLabels",value:function(){var t=this,e=this.render.options;this.atomsChanged.forEach((function(n,r){var i=t.atoms.get(r);i&&i.show(t,r,e)}))}},{key:"showEnhancedFlags",value:function(){var t=this,e=this.render.options;this.enhancedFlagsChanged.forEach((function(n,r){var i=t.enhancedFlags.get(r);i&&i.show(t,r,e)}))}},{key:"showBonds",value:function(){var t=this,e=this.render.options;this.bondsChanged.forEach((function(n,r){var i=t.bonds.get(r);i&&i.show(t,r,e)}))}},{key:"setSelection",value:function(e){var n=this,r=[];Object.keys(t.maps).forEach((function(i){var a=n[i].values(),o=(0,m.Z)(a,1)[0];(t.maps[i].isSelectable()||o instanceof Tr)&&n[i].forEach((function(t,a){if(t instanceof Jn){var o,s,u=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return jr(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?jr(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw 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r=this.render,i=r.options,a=r.paper;t.selectionPlate=t.makeSelectionPlate(this,a,i),this.addReObjectPath(Nn.selectionPlate,t.visel,t.selectionPlate)}t.selectionPlate&&t.selectionPlate.show()}else n&&t.selectionPlate&&t.selectionPlate.hide()}}]),t}();function Fr(t){return!t||!Object.keys(Gr.maps).some((function(e){return t[e]&&t[e].length>0}))}function Hr(t,e){if("set"===t.type)for(var n=0;n<t.length;++n)Hr(t[n],e);else void 0!==t.attrs&&("font-size"in t.attrs?t.attr("font-size",t.attrs["font-size"]*e):"stroke-width"in t.attrs&&t.attr("stroke-width",t.attrs["stroke-width"]*e)),t.scale(e,e,0,0)}(0,a.Z)(Gr,"maps",{atoms:Jn,bonds:rr,rxnPluses:Sr,rxnArrows:Or,frags:vr,rgroups:br,sgroupData:Rr,enhancedFlags:gr,sgroups:Tr,reloops:Lr,simpleObjects:Mr,texts:_r});var zr=Math.PI/12;function Ur(t,e){var n=_.diff(e,t);return Math.atan2(n.y,n.x)}function Vr(t,e){return e&&(t=Ur(t,e)),Math.round(t/zr)*zr}function Wr(t){var e=Math.round(t/Math.PI*180);return e>180?e-=360:e<=-180&&(e+=360),e}var Yr={calcAngle:Ur,fracAngle:Vr,calcNewAtomPos:function(t,e,n){var r=new _(1,0).rotate(n?Ur(t,e):Vr(t,e));return r.add_(t),r},degrees:Wr,setFracAngle:function(t){zr=Math.PI/180*t},mergeBondsParams:function(t,e,n,r){var i=t.atoms.get(e.begin),a=n.atoms.get(r.begin),o=t.atoms.get(e.end),s=n.atoms.get(r.end),u=Ur(i.pp,o.pp)-Ur(a.pp,s.pp),l=Math.abs(Wr(u)%180),c=_.dist(i.pp,o.pp)/_.dist(a.pp,s.pp);return{merged:!(0,b.inRange)(l,10,170)&&(0,b.inRange)(c,.8,1.2),angle:u,scale:c,cross:Math.abs(Wr(u))>90}}};function qr(t,e){var n=Object.keys(t);if(Object.getOwnPropertySymbols){var r=Object.getOwnPropertySymbols(t);e&&(r=r.filter((function(e){return Object.getOwnPropertyDescriptor(t,e).enumerable}))),n.push.apply(n,r)}return n}function $r(t){for(var e=1;e<arguments.length;e++){var n=null!=arguments[e]?arguments[e]:{};e%2?qr(Object(n),!0).forEach((function(e){(0,a.Z)(t,e,n[e])})):Object.getOwnPropertyDescriptors?Object.defineProperties(t,Object.getOwnPropertyDescriptors(n)):qr(Object(n)).forEach((function(e){Object.defineProperty(t,e,Object.getOwnPropertyDescriptor(n,e))}))}return t}function Xr(t,e){var n=e.width||t.clientWidth-10,r=e.height||t.clientHeight-10;n=n>0?n:0,r=r>0?r:0,this.userOpts=e,this.clientArea=t,this.paper=new(P())(t,n,r),this.sz=_.ZERO,this.ctab=new Gr(new Tt,this),this.options=function(t){var e=t.scale||100;t.rotationStep&&Yr.setFracAngle(t.rotationStep);var n=Math.ceil(e/6*1.9),r=Math.ceil(.7*n),i={"dearomatize-on-load":!1,showAtomIds:!1,showBondIds:!1,showHalfBondIds:!1,showLoopIds:!1,showValenceWarnings:!0,autoScale:!1,autoScaleMargin:0,maxBondLength:0,atomColoring:!0,hideImplicitHydrogen:!1,hideTerminalLabels:!1,carbonExplicitly:!1,showCharge:!0,showHydrogenLabels:"on",showValence:!0,aromaticCircle:!0,scale:e,zoom:1,offset:new _,lineWidth:e/20,bondSpace:t.doubleBondWidth||e/7,stereoBond:t.stereoBondWidth||e/7,subFontSize:r,font:"30px Arial",fontsz:n,fontszsub:r,fontRLabel:1.2*n,fontRLogic:.7*n,lineattr:{stroke:"#000","stroke-width":t.bondThickness||e/20,"stroke-linecap":"round","stroke-linejoin":"round"},selectionStyle:{fill:"#7f7",stroke:"none"},hoverStyle:{stroke:"#0c0","stroke-width":.6*e/20},sgroupBracketStyle:{stroke:"darkgray","stroke-width":.5*e/20},lassoStyle:{stroke:"gray","stroke-width":"1px"},hoverStyleSimpleObject:{stroke:"#0c0","stroke-width":e/4,"stroke-linecap":"round","stroke-opacity":.6},atomSelectionPlateRadius:1.2*n,contractedFunctionalGroupSize:50};return Object.assign({},i,t)}(this.userOpts)}Xr.prototype.updateOptions=function(t){try{var e=JSON.parse(t);if(e&&"object"===(0,y.Z)(e))return this.options=$r($r({},this.options),e),this.options}catch(t){}return!1},Xr.prototype.selectionPolygon=function(t){return Xn.selectionPolygon(this.paper,t,this.options)},Xr.prototype.selectionLine=function(t,e){return Xn.selectionLine(this.paper,t,e,this.options)},Xr.prototype.selectionRectangle=function(t,e){return Xn.selectionRectangle(this.paper,t,e,this.options)},Xr.prototype.view2obj=function(t,e){var n=this.scrollPos();return this.useOldZoom||(t=t.scaled(1/this.options.zoom),n=n.scaled(1/this.options.zoom)),t=e?t:t.add(n).sub(this.options.offset),tt.scaled2obj(t,this.options)},Xr.prototype.obj2view=function(t,e){var n=tt.obj2scaled(t,this.options);return n=e?n:n.add(this.options.offset).sub(this.scrollPos().scaled(1/this.options.zoom)),this.useOldZoom||(n=n.scaled(this.options.zoom)),n},Xr.prototype.scrollPos=function(){return new _(this.clientArea.scrollLeft,this.clientArea.scrollTop)},Xr.prototype.page2obj=function(t){var e=this.clientArea.getBoundingClientRect(),n=e.top,r=e.left,i=new _(t.clientX-r,t.clientY-n);return this.view2obj(i)},Xr.prototype.setPaperSize=function(t){this.sz=t,this.paper.setSize(t.x*this.options.zoom,t.y*this.options.zoom),this.setViewBox(this.options.zoom)},Xr.prototype.setOffset=function(t){var e=new _(t.x-this.options.offset.x,t.y-this.options.offset.y);this.clientArea.scrollLeft+=e.x,this.clientArea.scrollTop+=e.y,this.options.offset=t},Xr.prototype.setZoom=function(t){this.options.zoom=t,this.paper.setSize(this.sz.x*t,this.sz.y*t),this.setViewBox(t)},Xr.prototype.setScrollOffset=function(t,e){var n,r,i,a,o,s,u,l=this.clientArea,c=l.clientWidth,d=l.clientHeight,h=(n=this.sz.scaled(this.options.zoom),r=t,i=e,a=c+t,o=d+e,s=r<0?-r:0,u=i<0?-i:0,n.x<a&&(s+=a-n.x),n.y<o&&(u+=o-n.y),new _(s,u)).scaled(1/this.options.zoom);if(h.x>0||h.y>0){this.setPaperSize(this.sz.add(h));var f=new _(t<0?-t:0,e<0?-e:0).scaled(1/this.options.zoom);(f.x>0||f.y>0)&&(this.ctab.translate(f),this.setOffset(this.options.offset.add(f)))}l.scrollLeft=t*this.options.scale,l.scrollTop=e*this.options.scale,this.update(!1)},Xr.prototype.setScale=function(t){this.options.offset&&(this.options.offset=this.options.offset.scaled(1/t).scaled(t)),this.userOpts.scale*=t,this.options=null,this.update(!0)},Xr.prototype.setViewBox=function(t){this.useOldZoom?this.setScale(t):this.paper.canvas.setAttribute("viewBox","0 0 "+this.sz.x+" "+this.sz.y)},Xr.prototype.setMolecule=function(t){this.paper.clear(),this.ctab=new Gr(t,this),this.options.offset=new _,this.update(!1)},Xr.prototype.update=function(){var t=arguments.length>0&&void 0!==arguments[0]&&arguments[0],e=arguments.length>1&&void 0!==arguments[1]?arguments[1]:null;e=e||new _(this.clientArea.clientWidth||100,this.clientArea.clientHeight||100);var n=this.ctab.update(t);if(this.ctab.setSelection(),n){var r=this.options.scale,i=this.ctab.getVBoxObj().transform(tt.obj2scaled,this.options).translate(this.options.offset||new _);if(this.options.downScale&&this.ctab.molecule.rescale(),this.options.autoScale||this.options.downScale){var a=i.sz(),o=this.options.autoScaleMargin,s=new _(o,o),u=e;if(o&&(u.x<2*o+1||u.y<2*o+1))throw new Error("View box too small for the given margin");var l=this.options.rescaleAmount||Math.max(a.x/(u.x-2*o),a.y/(u.y-2*o)),c=this.options.downScale&&l<1;(this.options.maxBondLength/l>1||c)&&(l=1);var d=a.add(s.scaled(2*l));this.paper.setViewBox(i.pos().x-o*l-(u.x*l-d.x)/2,i.pos().y-o*l-(u.y*l-d.y)/2,u.x*l,u.y*l)}else{var h=_.UNIT.scaled(r),f=i.sz().length()>0?i.extend(h,h):i,p=new it(this.scrollPos(),e.scaled(1/this.options.zoom).sub(_.UNIT.scaled(20))),m=it.union(p,f);this.oldCb||(this.oldCb=new it);var 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t,r=(0,d.Z)(e);if(n){var i=(0,d.Z)(this).constructor;t=Reflect.construct(r,arguments,i)}else t=r.apply(this,arguments);return(0,c.Z)(this,t)});function o(t,e,n){var i;return(0,r.Z)(this,o),(i=a.call(this,Jr.ATOM_ATTR,1)).data={aid:t,attribute:e,value:n},i.data2=null,i}return(0,i.Z)(o,[{key:"execute",value:function(t){if(this.data){var e=this.data,n=e.aid,r=e.attribute,i=e.value,a=t.molecule.atoms.get(n);this.data2||(this.data2={aid:n,attribute:r,value:a[r]}),a[r]=i,Kr.invalidateAtom(t,n)}}},{key:"invert",value:function(){var t=new o;return t.data=this.data2,t.data2=this.data,t}},{key:"isDummy",value:function(t){var e,n,r;return t.molecule.atoms.get(null===(e=this.data)||void 0===e?void 0:e.aid)[null===(n=this.data)||void 0===n?void 0:n.attribute]===(null===(r=this.data)||void 0===r?void 0:r.value)}}]),o}(Kr);var ti=function(t){(0,l.Z)(o,t);var e,n,a=(e=o,n=function(){if("undefined"==typeof Reflect||!Reflect.construct)return!1;if(Reflect.construct.sham)return!1;if("function"==typeof 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r=_.diff(n,v),i=Math.atan2(r.y,r.x)-b;i<0&&(i+=2*Math.PI),g.push(i)}})),g.sort((function(t,e){return t-e})),g[0]<=1.01*Math.PI&&g[g.length-1]<=1.01*Math.PI&&(f*=-1)}}if(1===a.length&&c===(null==n?void 0:n.type)&&((null==n?void 0:n.type)===q.PATTERN.TYPE.DOUBLE||(null==n?void 0:n.type)===q.PATTERN.TYPE.TRIPLE)||c===q.PATTERN.TYPE.SINGLE&&(null==n?void 0:n.type)===q.PATTERN.TYPE.TRIPLE||c===q.PATTERN.TYPE.TRIPLE&&(null==n?void 0:n.type)===q.PATTERN.TYPE.SINGLE){var w=t.molecule.bonds.get(u).angle;d=w>-90&&w<90&&a[0].v.x>0?w*Math.PI/180+Math.PI:w*Math.PI/180}else d=f/2+Math.atan2(a[h].v.y,a[h].v.x);p=p.rotate(d)}p.add_(o);var x=fa.atom(t,p,null,.1);return{atom:x=null===x?{label:"C"}:x.id,pos:p}}function xa(t,e){return t.molecule.sgroups.filter((function(t,n){return!n.data.attached&&!n.data.absolute&&0===(0,b.difference)(n.atoms,e).length}))}function Ea(t,e){var n=t.begin,r=t.end;if(!e.atoms)return!1;var i=e.atoms.includes(n)&&!e.atoms.includes(r),a=e.atoms.includes(r)&&!e.atoms.includes(n);return i||a}function Oa(t,e,n){var r=new oa;return Object.keys(n).forEach((function(t){r.addOp(new Ri(e,t,n[t]))})),r.perform(t)}function Aa(t,e,n){var r=new oa;return r.addOp(new Pi(e,n)),r.perform(t)}function Sa(t,e,n){var r=arguments.length>3&&void 0!==arguments[3]?arguments[3]:[],i=new oa;return t.molecule.rgroups.get(n)||i.addOp(new mi(e,n,r)),i.perform(t)}function Ra(t,e,n,r){var i=r.fieldValue;return"string"==typeof i||"DAT"!==e?Ba(t,e,n,r,t.molecule.sgroups.newId()):i.reduce((function(i,a){var o=Object.assign({},r);return o.fieldValue=a,i.mergeWith(Ba(t,e,n,o,t.molecule.sgroups.newId()))}),new oa)}function Pa(t,e,n){var r=new oa;Object.keys(n).forEach((function(t){r.addOp(new Yi(e,t,n[t]))}));var i=t.molecule.sgroups.get(e);return i.firstSgroupAtom&&delete i.firstSgroupAtom,st.getAtoms(t,i).forEach((function(e){r.mergeWith(Ua(t,e,t.atoms.get(e).a,!1))})),r.perform(t)}function Ta(t,e){var n=new oa;return Object.keys(e).forEach((function(r){n.addOp(new Yi(t,r,e[r]))})),n}function ka(t,e){var n=new oa,r=t.molecule,i=t.sgroups.get(e).item;"SRU"===i.type&&(r.sGroupsRecalcCrossBonds(),i.neiAtoms.forEach((function(e){"*"===pa(t,e,"label")&&n.addOp(new Qr(e,"label","C"))})));var a=r.sgroups.get(e),o=st.getAtoms(r,a),s=a.getAttrs();return n.addOp(new Ki(e)),o.forEach((function(t){n.addOp(new Wi(e,t))})),n.addOp(new ta(e)),(n=n.perform(t)).mergeWith(Ta(e,s)),n}function Ba(t,e,n,r,i,a,o,s){var u=new oa;if(i=i-0===i?i:t.molecule.sgroups.newId(),"SUP"===e?u.addOp(new Qi(i,e,a,o,s)):u.addOp(new Qi(i,e,a)),n.forEach((function(t){u.addOp(new Vi(i,t))})),u.addOp("DAT"!==e?new Xi(i):new Xi(i,-1,[])),u=u.perform(t),"SRU"===e){t.molecule.sGroupsRecalcCrossBonds();var l=new oa;t.sgroups.get(i).item.neiAtoms.forEach((function(e){var n=t.atoms.get(e).a.isPlainCarbon();1===ma(t,e)&&n&&l.addOp(new Qr(e,"label","*"))})),(l=l.perform(t)).mergeWith(u),u=l}return function(t,e,n){var r=new oa;return Object.keys(n).forEach((function(t){r.addOp(new Yi(e,t,n[t]))})),r.perform(t)}(t,i,r).mergeWith(u)}function Ca(t,e,n,r,i){if(t===Fo.Bond)return function(t,e,n,r){var i=t.molecule,a=Ia(i,n);return r.bonds&&(a=(0,B.uniq)(a.concat(r.bonds))),a.reduce((function(n,r){var a=i.bonds.get(r);return n.action=n.action.mergeWith(Ra(t,e.type,[a.begin,a.end],e.attrs)),n.selection.bonds.push(r),n}),{action:new oa,selection:{atoms:n,bonds:[]}})}(e,n,r,i);var a,o=(a=e.molecule,(i.bonds||[]).reduce((function(t,e){var n=a.bonds.get(e);return t.concat([n.begin,n.end])}),[])),s=(0,B.uniq)(r.concat(o));return t===Fo.Fragment?Ma(e,n,s,Array.from(e.atoms.keys())):t===Fo.Multifragment?function(t,e,n){var r=Ia(t.molecule,n);return{action:Ra(t,e.type,n,e.attrs),selection:{atoms:n,bonds:r}}}(e,n,s):t===Fo.Group?Ma(e,n,s,s):t===Fo.Atom?function(t,e,n){return n.reduce((function(n,r){return n.action=n.action.mergeWith(Ra(t,e.type,[r],e.attrs)),n}),{action:new 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Array.from(t.bonds.keys()).filter((function(e){var r=t.bonds.get(e);return n.has(r.begin)&&n.has(r.end)}))}function La(t,e,n,r,i,a){var o;if(void 0===r){var s=wa(t,n,e);r=s.atom,i=s.pos}var u=new oa,l=t.molecule,c=!1,d=null;"number"!=typeof n?"number"==typeof r&&(d=pa(t,r,"fragment")):(d=pa(t,n,"fragment"),"number"==typeof r&&(c=!0)),null==d&&(d=u.addOp((new yi).perform(t)).frid),"number"!=typeof n?(n.fragment=d,n=u.addOp(new ni(n,i).perform(t)).data.aid,"number"==typeof r&&qa(u,t,[n],r),i=a):"*"===pa(t,n,"label")&&u.addOp(new Qr(n,"label","C").perform(t)),"number"!=typeof r?(r.fragment=d,r=u.addOp(new ni(r,i).perform(t)).data.aid,"number"==typeof n&&qa(u,t,[r],n)):"*"===pa(t,r,"label")&&u.addOp(new Qr(r,"label","C").perform(t));var h=u.addOp(new si(n,r,e).perform(t)).data.bid,f=l.bonds.get(h);return f&&(u.addOp(new Ai([f.begin,f.end]).perform(t)),u.mergeWith(_a(t,f))),u.operations.reverse(),c&&Ya(u,t,n,r),null!==(o=l.frags.get(d||0))&&void 0!==o&&o.stereoAtoms&&!e.stereo&&u.addOp(new Oi(d||0).perform(t)),[u,n,r,h]}function Da(t,e,n,r){var i=t.molecule,a=new oa;return(Array.isArray(e)?e:[e]).forEach((function(e){Object.keys(q.attrlist).forEach((function(o){if(o in n||r){var s=o in n?n[o]:q.attrGetDefault(o);if(a.addOp(new ii(e,o,s).perform(t)),"stereo"===o&&o in n){var u=i.bonds.get(e);u&&(a.addOp(new Ai([u.begin,u.end]).perform(t)),a.mergeWith(_a(t,u)))}}}))})),a}function _a(t,e,n){var r,i,a=new oa,o=t.molecule,s=null===(r=o.atoms.get(null==e?void 0:e.begin))||void 0===r?void 0:r.fragment,u=null===(i=o.atoms.get(null==e?void 0:e.end))||void 0===i?void 0:i.fragment,l=[];return o.bonds.forEach((function(t){var e,n;(null===(e=o.atoms.get(t.begin))||void 0===e?void 0:e.fragment)===s&&l.push(t),s!==u&&(null===(n=o.atoms.get(t.begin))||void 0===n?void 0:n.fragment)===u&&l.push(t)})),ja(o,l,e).forEach((function(e,r){var i;(null===(i=o.atoms.get(r))||void 0===i?void 0:i.stereoLabel)!==e.stereoLabel&&a.mergeWith(function(t,e,n,r){var i=new oa,a=t.molecule.atoms.get(e);if(a){var o=a.fragment;"stereoParity"in n&&i.addOp(new Qr(e,"stereoParity",n.stereoParity).perform(t)),"stereoLabel"in n&&(i.addOp(new Qr(e,"stereoLabel",n.stereoLabel).perform(t)),null===n.stereoLabel?i.addOp(new Ei(o,e).perform(t)):i.addOp(new xi(o,e).perform(t))),r&&i.operations.reverse()}return i}(t,r,e,n))})),a}function ja(t,e,n){var r=new Map,i=[];return e.forEach((function(e){if(e){var n=t.atomGetNeighbors(e.begin),a=t.atomGetNeighbors(e.end);if(et.isCorrectStereoCenter(e,n,a,t)){var o,s,u=null===(o=t.atoms.get(e.begin))||void 0===o?void 0:o.stereoLabel;null!=u&&null!=(null===(s=r.get(e.begin))||void 0===s?void 0:s.stereoLabel)||r.set(e.begin,{stereoParity:Ga(e.stereo),stereoLabel:u||"".concat(F.Abs)}),i.push(e.begin)}else i.includes(e.begin)||r.set(e.begin,{stereoParity:W.PATTERN.STEREO_PARITY.NONE,stereoLabel:null}),i.includes(e.end)||r.set(e.end,{stereoParity:W.PATTERN.STEREO_PARITY.NONE,stereoLabel:null})}})),n&&(i.includes(n.begin)||r.set(n.begin,{stereoParity:W.PATTERN.STEREO_PARITY.NONE,stereoLabel:null}),i.includes(n.end)||r.set(n.end,{stereoParity:W.PATTERN.STEREO_PARITY.NONE,stereoLabel:null})),r}function Ga(t){var e=null;switch(t){case q.PATTERN.STEREO.UP:e=W.PATTERN.STEREO_PARITY.ODD;break;case q.PATTERN.STEREO.EITHER:e=W.PATTERN.STEREO_PARITY.EITHER;break;case q.PATTERN.STEREO.DOWN:e=W.PATTERN.STEREO_PARITY.EVEN}return e}function Fa(t,e,n,r){var i=new oa,a=e;(r.stereo!==q.PATTERN.STEREO.NONE&&r.type===q.PATTERN.TYPE.SINGLE||n.type===q.PATTERN.TYPE.DATIVE)&&n.type===r.type&&n.stereo===r.stereo&&(i.mergeWith(function(t,e){var n=t.molecule.bonds.get(e),r=new oa;return r.addOp(new ui(e).perform(t)),Number.isInteger(null==n?void 0:n.end)&&Number.isInteger(null==n?void 0:n.begin)&&r.addOp(new si(null==n?void 0:n.end,null==n?void 0:n.begin,n).perform(t)),r}(t,e)),a=i.operations[1].data.bid);var o=Ha.includes(r.type)?Ha:null;return r.stereo===q.PATTERN.STEREO.NONE&&r.type===q.PATTERN.TYPE.SINGLE&&n.stereo===q.PATTERN.STEREO.NONE&&o&&(r.type=o[(o.indexOf(n.type)+1)%o.length]),Da(t,a,r).mergeWith(i)}var Ha=[q.PATTERN.TYPE.SINGLE,q.PATTERN.TYPE.DOUBLE,q.PATTERN.TYPE.TRIPLE];function za(t,e,n){n=Object.assign({},n);var r=new oa;n.fragment=r.addOp((new yi).perform(t)).frid;var i=r.addOp(new ni(n,e).perform(t)).data.aid;return r.addOp(new Ai([i]).perform(t)),r}function Ua(t,e,n,r){var i=new oa;return(Array.isArray(e)?e:[e]).forEach((function(e){var a;Object.keys(W.attrlist).forEach((function(a){if(("attpnt"!==a||a in n)&&(a in n||r)){var o=a in n?n[a]:W.attrGetDefault(a);switch(a){case"stereoLabel":case"stereoParity":a in n&&o&&i.addOp(new Qr(e,a,o).perform(t));break;default:i.addOp(new Qr(e,a,o).perform(t))}}})),r||!("label"in n)||null===n.label||"L#"===n.label||"atomList"in n||i.addOp(new Qr(e,"atomList",null).perform(t)),i.addOp(new Ai([e]).perform(t));var o=t.molecule.atomGetNeighbors(e),s=t.molecule.bonds.get(null===(a=o[0])||void 0===a?void 0:a.bid);s&&i.mergeWith(_a(t,s))})),i}function Va(t,e,n){var r=new oa;return e.forEach((function(e){var i=t.molecule.atoms.get(e),a=i.fragment;r.addOp(new Qr(e,"fragment",n)),null!==i.stereoLabel&&(r.addOp(new xi(n,e)),r.addOp(new Ei(a,e)))})),r.perform(t)}function Wa(t,e,n){var r,i;if(e===n)return new oa;var a=new oa;Ya(a,t,e,n);var o=new oa,s=t.molecule.atomGetNeighbors(e);s.forEach((function(e){var r=t.molecule.bonds.get(e.bid);if(n!==r.begin&&n!==r.end){var i=r.begin===e.aid?e.aid:n,a=r.begin===e.aid?n:e.aid,s=t.molecule.findBondId(i,a);if(null===s)o.addOp(new si(i,a,r));else{var u=q.getAttrHash(r);Object.keys(u).forEach((function(t){o.addOp(new ii(s,t,u[t]))}))}o.addOp(new ui(e.bid))}else o.addOp(new ui(e.bid))}));var u=W.getAttrHash(t.molecule.atoms.get(e));1===ma(t,e)&&"*"===u.label&&(u.label="C"),Object.keys(u).forEach((function(t){"stereoLabel"!==t&&"stereoParity"!==t&&o.addOp(new Qr(n,t,u[t]))})),Za(o,t,e)&&Na(o,t,[e]),o.addOp(new ri(e));var l=t.molecule.atomGetNeighbors(n),c=t.molecule.bonds.get((null===(r=l[0])||void 0===r?void 0:r.bid)||(null===(i=s[0])||void 0===i?void 0:i.bid));return o.perform(t).mergeWith(a).mergeWith(_a(t,c))}function Ya(t,e,n,r){var i=pa(e,n,"fragment"),a=pa(e,r,"fragment");if(a!==i&&"number"==typeof a){var o=e.molecule,s=gt.findRGroupByFragment(o.rgroups,a);void 0!==s&&t.mergeWith(Aa(e,null,a)).mergeWith(Sa(e,0,s));var u=o.getFragmentIds(i),l=[];o.atoms.forEach((function(t,e){t.fragment===a&&l.push(e)}));var c=Va(e,l,i);qa(t,e,u,r),t.addOp(new bi(a).perform(e)),t.mergeWith(c)}}function qa(t,e,n,r){ga(e,r).forEach((function(r){var i=e.molecule.sgroups.get(r);"DAT"===i.type&&["Atom","Bond","Group"].includes(i.data.context)||(0,B.without)(i.atoms,n).forEach((function(n){return t.addOp(new Vi(r,n).perform(e))}))}))}function $a(t,e){var n=new oa;return n.addOp(new li(e)),n.perform(t)}function Xa(t){var e=new oa;return e.addOp(new di),e.perform(t)}function Ka(t,e,n,r,i){var a=Math.cos(Math.PI/6),o=Math.sin(Math.PI/6),s=new oa,u=null!==i?pa(t,i,"fragment"):s.addOp((new yi).perform(t)).frid,l={atoms:[],bonds:[]},c=null!==i?i:s.addOp(new ni({label:"C",fragment:u},e).perform(t)).data.aid;l.atoms.push(c),s.operations.reverse();for(var d=0;d<r;d++){var h=La(t,{},c,{},new _(a*(d+1),1&d?0:o).rotate(n).add(e));s=h[0].mergeWith(s),c=h[2],l.bonds.push(h[3]),l.atoms.push(c)}return[s,l]}function Ja(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return Qa(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?Qa(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}function Qa(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}function to(t,e){var n=new oa;if(!e)return n;var r=new Set,i=function(t,e,n){var r,i=new Set(e),a=new Set,o=Ja(n);try{for(o.s();!(r=o.n()).done;){var s=r.value,l=t.bonds.get(s);if(l){var c=l.b,d=c.begin,h=c.end;i.add(d).add(h)}}}catch(t){o.e(t)}finally{o.f()}var f,p=Ja(i);try{var m=function(){var e=f.value;if(a.has(e))return"continue";var n=(0,u.Z)(t.connectedComponents.values()).find((function(t){return t.has(e)}));n&&n.forEach((function(t){return a.add(t)}))};for(p.s();!(f=p.n()).done;)m()}catch(t){p.e(t)}finally{p.f()}return a}(t,ro(e.atoms),ro(e.bonds));return e.atoms.forEach((function(e,i){r.has(e)||r.has(i)||(n=Wa(t,i,e).mergeWith(n),r.add(e).add(i))})),n=function(t,e){var n=t.molecule,r=new Map,i=new oa;return e.forEach((function(t,e){var i=n.bonds.get(e),a=n.bonds.get(t);if(i&&a){var o=Yr.mergeBondsParams(n,i,n,a);o.merged&&(r.set(i.begin,o.cross?a.end:a.begin),r.set(i.end,o.cross?a.begin:a.end))}})),r.forEach((function(e,n){i=Wa(t,n,e).mergeWith(i)})),i}(t,e.bonds).mergeWith(n),n=function(t,e){var n=new oa;if(!e)return n;var r=new Set;return e.forEach((function(e){r.has(e)||(n=function(t,e){var n=new oa;return t.atoms.has(e)?(n.addOp(new Ai([e])),n.perform(t)):n}(t,e).mergeWith(n),r.add(e))})),n}(t,i).mergeWith(n),n}function eo(t,e){var n=t.render.ctab.molecule,r=e||{atoms:Array.from(n.atoms.keys()),bonds:Array.from(n.bonds.keys())};return function(t,e){var n={atoms:new Map(e.atoms),bonds:new Map(e.bonds)};return e.bonds.forEach((function(e,r){var i=t.bonds.get(r),a=t.bonds.get(e);Yr.mergeBondsParams(t,i,t,a).merged?(n.atoms.delete(i.begin),n.atoms.delete(i.end)):n.bonds.delete(r)})),0===n.atoms.size&&0===n.bonds.size?null:n}(n,t.findMerge(r,["atoms","bonds"]))}function no(t){if(!t)return null;var e={atoms:Array.from(t.atoms.values()),bonds:Array.from(t.bonds.values())};return{map:"merge",id:+Date.now(),items:e}}function ro(t){var e=new Set;return t.forEach((function(t,n){e.add(t).add(n)})),e}function io(t,e,n){n=new _(n);var r=new oa,i=t.molecule,a=new H,o=new H;if(e.atoms){var s=new H(e.atoms),u=[];t.bonds.forEach((function(t,e){if(s.has(t.b.begin)&&s.has(t.b.end))return u.push(e),void["hb1","hb2"].forEach((function(e){var n=i.halfBonds.get(t.b[e]).loop;n>=0&&a.add(n)}));s.has(t.b.begin)?o.add(t.b.begin):s.has(t.b.end)&&o.add(t.b.end)})),u.forEach((function(t){r.addOp(new ai(t,n))})),a.forEach((function(e){t.reloops.get(e)&&t.reloops.get(e).visel&&r.addOp(new Si(e,n))})),e.atoms.forEach((function(t){r.addOp(new ti(t,n,!o.has(t)))})),e.sgroupData&&0===e.sgroupData.length&&xa(t,e.atoms).forEach((function(t){r.addOp(new qi(t.id,n))}))}return e.rxnArrows&&e.rxnArrows.forEach((function(t){r.addOp(new Ti(t,n,!0))})),e.rxnPluses&&e.rxnPluses.forEach((function(t){r.addOp(new Bi(t,n,!0))})),e.simpleObjects&&e.simpleObjects.forEach((function(t){r.addOp(new Gi(t,n,!0))})),e.sgroupData&&e.sgroupData.forEach((function(t){r.addOp(new qi(t,n))})),e.enhancedFlags&&e.enhancedFlags.forEach((function(t){r.addOp(new fi(t,n))})),e.texts&&e.texts.forEach((function(t){r.addOp(new aa(t,n,!0))})),r.perform(t)}function ao(t,e){var n=arguments.length>2&&void 0!==arguments[2]?arguments[2]:null,r=new oa;if(!n){var i=t.molecule;t.molecule.frags.get(e).stereoAtoms.forEach((function(t){null===i.atoms.get(t).stereoLabel&&r.addOp(new Ei(e,t))}))}return r.addOp(new Oi(e)),r.perform(t)}function oo(t,e){var n=arguments.length>2&&void 0!==arguments[2]?arguments[2]:[],r=new oa,i=gt.findRGroupByFragment(t.molecule.rgroups,e);return t.molecule.atoms.forEach((function(n,a){if(n.fragment===e){var o=r.addOp((new yi).perform(t)).frid;r.mergeWith(function(t,e,n,r){for(var i=[e],a=new H(i);i.length>0;){var o=i.shift();t.molecule.atomGetNeighbors(o).forEach((function(e){t.molecule.atoms.get(e.aid).fragment!==n||a.has(e.aid)||(a.add(e.aid),i.push(e.aid))}))}return Va(t,a,r)}(t,a,e,o)),i&&r.mergeWith(Aa(t,i,o))}})),-1!==e&&(r.mergeWith(Aa(t,0,e)),r.addOp(new bi(e).perform(t)),r.mergeWith(Sa(t,0,i,n))),r.operations.reverse(),r}function so(t,e){return co(t,{atoms:[e]})}function uo(t,e){var n=arguments.length>2&&void 0!==arguments[2]?arguments[2]:[],r=new oa,i=t.molecule.bonds.get(e),a=[];return r.addOp(new ui(e)),n.includes(i.begin)||0!==ma(t,i.begin)||(Za(r,t,i.begin)&&a.push(i.begin),r.addOp(new ri(i.begin))),n.includes(i.end)||0!==ma(t,i.end)||(Za(r,t,i.end)&&a.push(i.end),r.addOp(new ri(i.end))),Na(r,t,a),(r=r.perform(t)).addOp(new Ai([i.begin,i.end]).perform(t)),r.mergeWith(_a(t,i,!1)),r.operations.reverse(),r}function lo(t,e){var n=t.molecule.getBondFragment(e),r=uo(t,e);return oo(t,n).mergeWith(r)}function co(t,e){s()(null!=!!e);var n=new oa,r=[],i=[];(e={atoms:e.atoms||[],bonds:e.bonds||[],rxnPluses:e.rxnPluses||[],rxnArrows:e.rxnArrows||[],sgroupData:e.sgroupData||[],simpleObjects:e.simpleObjects||[],texts:e.texts||[]}).atoms.forEach((function(n){t.molecule.atomGetNeighbors(n).forEach((function(t){-1===e.bonds.indexOf(t.bid)&&(e.bonds=e.bonds.concat([t.bid]))}))}));var a=new oa;e.bonds.forEach((function(n){var r=t.molecule.getBondFragment(n);i.indexOf(r)<0&&i.push(r),a.mergeWith(uo(t,n,e.atoms))})),e.atoms.forEach((function(e){var a=t.molecule.atoms.get(e).fragment;i.indexOf(a)<0&&i.push(a),Za(n,t,e)&&r.push(e),n.addOp(new ri(e))})),Na(n,t,r),e.rxnArrows.forEach((function(t){n.addOp(new Li(t))})),e.rxnPluses.forEach((function(t){n.addOp(new Zi(t))})),e.simpleObjects.forEach((function(t){n.addOp(new ji(t))})),e.texts.forEach((function(t){n.addOp(new ra(t))})),(n=n.perform(t)).mergeWith(a);for(var o=i.map((function(e){return gt.findRGroupByFragment(t.molecule.rgroups,e)}));i.length>0;)n=oo(t,i.pop(),o).mergeWith(n);return n}function ho(t,e,n){var r=arguments.length>3&&void 0!==arguments[3]?arguments[3]:0,i=function(t){var e=t.sgroups.keys().next().value;if(1===t.sgroups.size&&!t.sgroups.get(e).data.expanded)return t.atoms.get(0).pp;if(t.atoms.size>0){var n=1e50,r=n,i=-n,a=-r;return t.atoms.forEach((function(t){n=Math.min(n,t.pp.x),r=Math.min(r,t.pp.y),i=Math.max(i,t.pp.x),a=Math.max(a,t.pp.y)})),new _((n+i)/2,(r+a)/2)}return t.rxnArrows.size>0?t.rxnArrows.get(0).center():t.rxnPluses.size>0?t.rxnPluses.get(0).pp:t.simpleObjects.size>0?t.simpleObjects.get(0).center():t.texts.size>0?t.texts.get(0).position:null}(e),a=_.diff(n,i),o=new oa,s=new Map,u=new Map,l={atoms:[],bonds:[]};return e.atoms.forEach((function(e,a){u.has(e.fragment)||u.set(e.fragment,o.addOp((new yi).perform(t)).frid);var c=Object.assign(e.clone(),{fragment:u.get(e.fragment)}),d=new ni(c,_.diff(e.pp,i).rotate(r).add(n)).perform(t);o.addOp(d),s.set(a,d.data.aid),l.atoms.push(d.data.aid)})),e.frags.forEach((function(e,n){e&&e.stereoAtoms.forEach((function(e){return o.addOp(new xi(u.get(n),s.get(e)).perform(t))}))})),e.bonds.forEach((function(e){var n=new si(s.get(e.begin),s.get(e.end),e).perform(t);o.addOp(n),l.bonds.push(n.data.bid)})),l.atoms.forEach((function(e){o.addOp(new Ai([e]).perform(t))})),e.sgroups.forEach((function(e){var n=t.molecule.sgroups.newId(),r=e.atoms.map((function(t){return s.get(t)}));Ba(t,e.type,r,e.data,n,e.pp?e.pp.add(a):null,"SUP"===e.type?e.data.expanded:null,e.data.name).operations.reverse().forEach((function(t){o.addOp(t)}))})),e.rxnArrows.forEach((function(e){o.addOp(new Ii(e.pos.map((function(t){return t.add(a)})),e.mode).perform(t))})),e.rxnPluses.forEach((function(e){o.addOp(new Mi(e.pp.add(a)).perform(t))})),e.simpleObjects.forEach((function(e){o.addOp(new _i(e.pos.map((function(t){return t.add(a)})),e.mode).perform(t))})),e.texts.forEach((function(e){o.addOp(new na(e.content,e.position.add(a),e.pos.map((function(t){return t.add(a)}))).perform(t))})),e.rgroups.forEach((function(n,r){n.frags.forEach((function(e,n){o.addOp(new Pi(r,u.get(n)).perform(t))}));var i=e.rgroups.get(r).ifthen,a=e.rgroups.get(i)?i:0;o.mergeWith(Oa(t,r,n.getAttrs())).mergeWith(Sa(t,a,n.ifthen))})),o.operations.reverse(),[o,l]}function fo(t,e,n){var r=new oa;return r.addOp(new Ii(e,n)),r.perform(t)}function po(t,e,n,r,i){var a=new oa;return a.addOp(new ki(e,n,r,i,!1)),a.perform(t)}function mo(t,e){var n=new oa;return n.addOp(new Li(e)),n.perform(t)}function go(t,e){var n=new oa;return n.addOp(new Mi(e).perform(t)),n}function vo(t,e){var n=new oa;return n.addOp(new Zi(e)),n.perform(t)}function yo(t,e){(null==e||e>t.length)&&(e=t.length);for(var n=0,r=new Array(e);n<e;n++)r[n]=t[n];return r}function bo(t,e,n,r){var i=t.molecule,a=new oa;if(e||(e=ba(i)),!e.atoms)return a.perform(t);var o=e.atoms.reduce((function(t,e){var n=i.atoms.get(e);return t[n.fragment]||(t[n.fragment]=[]),t[n.fragment].push(e),t}),{});return"number"==typeof Object.keys(o).map((function(t){return parseInt(t,10)})).find((function(t){var e=i.getFragmentIds(t),n=new H(o[t]);return!e.equals(n)}))?function(t){var e=t.fids,n=t.struct,r=t.restruct,i=t.dir,a=t.action,o=t.selection,s=function(t,e){var n=t.bonds,r=function(t){return e.atoms.includes(t)},i=function(){var t,r=function(t,e){var n="undefined"!=typeof Symbol&&t[Symbol.iterator]||t["@@iterator"];if(!n){if(Array.isArray(t)||(n=function(t,e){if(t){if("string"==typeof t)return yo(t,e);var n=Object.prototype.toString.call(t).slice(8,-1);return"Object"===n&&t.constructor&&(n=t.constructor.name),"Map"===n||"Set"===n?Array.from(t):"Arguments"===n||/^(?:Ui|I)nt(?:8|16|32)(?:Clamped)?Array$/.test(n)?yo(t,e):void 0}}(t))||e&&t&&"number"==typeof t.length){n&&(t=n);var r=0,i=function(){};return{s:i,n:function(){return r>=t.length?{done:!0}:{done:!1,value:t[r++]}},e:function(t){throw t},f:i}}throw new TypeError("Invalid attempt to iterate non-iterable instance.\nIn order to be iterable, non-array objects must have a [Symbol.iterator]() method.")}var a,o=!0,s=!1;return{s:function(){n=n.call(t)},n:function(){var t=n.next();return o=t.done,t},e:function(t){s=!0,a=t},f:function(){try{o||null==n.return||n.return()}finally{if(s)throw a}}}}(n.entries());try{for(r.s();!(t=r.n()).done;){var i=(0,m.Z)(t.value,2),a=i[0],o=i[1];if(Ea(o,e))return[a,o]}}catch(t){r.e(t)}finally{r.f()}return[null,null]}(),a=(0,m.Z)(i,2),o=function(t,n){return e.bonds.includes(t)?[n.begin,n.end].find((function(t){return!r(t)})):[n.begin,n.end].find(r)}(a[0],a[1]);return t.atoms.get(o).pp}(n,o);return Object.keys(e).forEach((function(t){var o=new H(e[t]);o.forEach((function(t){var e=xo(n.atoms.get(t),s,i);a.addOp(new ti(t,e))})),xa(r,Array.from(o)).forEach((function(t){var e=xo(t,s,i);a.addOp(new qi(t.id,e))}))})),wo(o,n,a),a.perform(r)}({fids:o,struct:i,restruct:t,dir:n,action:a,selection:e}):function(t){var e=t.fids,n=t.struct,r=t.restruct,i=t.center,a=t.dir,o=t.action,s=t.selection;return Object.keys(e).forEach((function(t){var s=new H(e[t]),u=n.getCoordBoundingBox(s),l=i||new _((u.max.x+u.min.x)/2,(u.max.y+u.min.y)/2);s.forEach((function(t){var e=xo(n.atoms.get(t),l,a);o.addOp(new ti(t,e))})),xa(r,Array.from(s)).forEach((function(t){var e=xo(t,l,a);o.addOp(new qi(t.id,e))}))})),wo(s,n,o),o.perform(r)}({fids:o,struct:i,restruct:t,center:r,dir:n,action:a,selection:e})}function wo(t,e,n){t.bonds&&t.bonds.forEach((function(t){var r=e.bonds.get(t);r.type===q.PATTERN.TYPE.SINGLE&&(r.stereo!==q.PATTERN.STEREO.UP?r.stereo===q.PATTERN.STEREO.DOWN&&n.addOp(new ii(t,"stereo",q.PATTERN.STEREO.UP)):n.addOp(new ii(t,"stereo",q.PATTERN.STEREO.DOWN)))}))}function xo(t,e,n){var r=new _;return"horizontal"===n?r.x=e.x>t.pp.x?2*(e.x-t.pp.x):-2*(t.pp.x-e.x):r.y=e.y>t.pp.y?2*(e.y-t.pp.y):-2*(t.pp.y-e.y),r}function Eo(t,e,n,r){var i=t.molecule,a=new oa;e||(e=ba(i)),e.atoms&&(e.atoms.forEach((function(t){var e=i.atoms.get(t);a.addOp(new ti(t,Ao(e.pp,n,r)))})),e.sgroupData||xa(t,e.atoms).forEach((function(t){a.addOp(new qi(t.id,Ao(t.pp,n,r)))}))),e.rxnArrows&&e.rxnArrows.forEach((function(t){var e=i.rxnArrows.get(t);a.addOp(new Ti(t,Ao(e.center(),n,r)))})),e.rxnPluses&&e.rxnPluses.forEach((function(t){var e=i.rxnPluses.get(t);a.addOp(new Bi(t,Ao(e.pp,n,r)))})),e.sgroupData&&e.sgroupData.forEach((function(t){var e=i.sgroups.get(t);a.addOp(new qi(t,Ao(e.pp,n,r)))}));var o=e.enhancedFlags||Array.from(t.enhancedFlags.keys());return o&&o.forEach((function(e){var i=e,o=t.molecule.frags.get(i);a.addOp(new fi(e,Ao(o.stereoFlagPosition||Q.getDefaultStereoFlagPosition(t.molecule,i),n,r)))})),a.perform(t)}function Oo(t,e,n){var r=t.molecule,i=r.bonds.get(e),a=r.atoms.get(i.begin),o=r.atoms.get(i.end),s=a.pp.add(o.pp).scaled(.5),u=Yr.calcAngle(a.pp,o.pp),l=Array.from(r.getFragmentIds(a.fragment));return 0==(u="horizontal"===n?-u:Math.PI/2-u)||Math.abs(u)===Math.PI?bo(t,{atoms:l},n,s):Eo(t,{atoms:l},s,u)}function Ao(t,e,n){var r=t.sub(e);return(r=r.rotate(n)).add_(e),r.sub(t)}function So(t,e){var n=new oa;return n.addOp(new ji(e)),n.perform(t)}function Ro(t,e,n,r){var i=new oa;return i.addOp(new _i(e,n,r)),i.perform(t)}function Po(t,e,n,r,i,a){var o=new oa;return o.addOp(new Hi(e,n,r,i,!1,a)),o.perform(t)}function To(t,e,n,r){var i=ho(t,e.molecule,n,r),a=(0,m.Z)(i,2),o=a[0],s=a[1];return o.addOp(new Ai(s.atoms).perform(t)),[o,s]}function ko(t,e,n,r,i){var a=new oa,o=e.molecule,s=t.molecule,l=s.atoms.get(n),c=n,d=null;if(i){var h=function(t,e,n){var r=new oa,i=pa(t,e,"fragment"),a=null;if(null===n){var o=wa(t,e),s=La(t,{type:1},e,o.atom,o.pos.get_xy0());(r=s[0]).operations.reverse(),a=s[2]}else{var u=new ni({label:"C",fragment:i},new _(1,0).rotate(n).add(t.molecule.atoms.get(e).pp).get_xy0()).perform(t);r.addOp(u),r.addOp(new si(e,u.data.aid,{type:1}).perform(t)),a=u.data.aid}return{action:r,aid1:a}}(t,n,r);a=h.action,c=h.aid1,l=s.atoms.get(c),d=Yr.calcAngle(s.atoms.get(n).pp,l.pp)-e.angle0}else null===r&&(r=Yr.calcAngle(l.pp,wa(t,n).pos)),d=r-e.angle0;var f=new Map,p=o.atoms.get(e.aid).pp,m=pa(t,n,"fragment"),g={atoms:[],bonds:[]};return o.atoms.forEach((function(n,r){var i=W.getAttrHash(n);if(i.fragment=m,r===e.aid)a.mergeWith(Ua(t,c,i,!0)),f.set(r,c),g.atoms.push(c);else{var o=_.diff(n.pp,p).rotate(d).add(l.pp),s=new ni(i,o.get_xy0()).perform(t);a.addOp(s),f.set(r,s.data.aid),g.atoms.push(s.data.aid)}})),qa(a,t,g.atoms,n),o.bonds.forEach((function(e){var n=new si(f.get(e.begin),f.get(e.end),e).perform(t);a.addOp(n),g.bonds.push(n.data.bid)})),o.sgroups.forEach((function(e){var n=t.molecule.sgroups.newId(),r=e.atoms.map((function(t){return f.get(t)}));Ba(t,e.type,r,e.data,n,l.pp,"SUP"===e.type?e.expanded:null,e.data.name).operations.reverse().forEach((function(t){a.addOp(t)}))})),a.operations.reverse(),a.addOp(new Ai([].concat((0,u.Z)(g.atoms),[n])).perform(t)),a.mergeWith(_a(t,t.molecule.bonds.get(g.bonds[0]))),[a,g]}function Bo(t,e,n,r,i,a){return a?function(t,e,n,r,i){e.molecule;var a=t.molecule,o=a.getBondFragment(n);!function(t,e){var n=t.getFragmentIds(e),r=Array.from(n),i=t.clone(n),a=new Map;i.bonds.forEach((function(e,n){a.set(n,t.findBondId(r[e.begin],r[e.end]))}))}(a,o);var s=new oa;return s=i(t,e,n),Promise.resolve(s)}(t,e,n,0,(function(t,e,n){return Co(t,e,n,i)})):Co(t,e,n,i)}function Co(t,e,n,r){var i=new oa,a=e.molecule,o=t.molecule,s=o.bonds.get(n),l=a.bonds.get(e.bid),c=a.atoms.get(r?l.end:l.begin),d=new Map([[l.begin,r?s.end:s.begin],[l.end,r?s.begin:s.end]]),h={begin:r?l.end:l.begin,end:r?l.begin:l.end},f=Yr.mergeBondsParams(o,s,a,h),p=f.angle,m=f.scale,g=o.getBondFragment(n),v={atoms:[],bonds:[]};return a.atoms.forEach((function(e,n){var r=W.getAttrHash(e);if(r.fragment=g,n!==l.begin&&n!==l.end){var a=_.diff(e.pp,c.pp).rotate(p).scaled(m).add(o.atoms.get(s.begin).pp),u=fa.atom(t,a,null,.1);if(null===u){var h=new ni(r,a).perform(t);i.addOp(h),d.set(n,h.data.aid),v.atoms.push(h.data.aid)}else d.set(n,u.id),i.mergeWith(Ua(t,d.get(n),r,!0))}else i.mergeWith(Ua(t,d.get(n),r,!0))})),qa(i,t,v.atoms,s.begin),a.bonds.forEach((function(e){var n=o.findBondId(d.get(e.begin),d.get(e.end));if(null===n){var r=new 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