<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">7s4p1d 7s4p1d 4s1p 14s9p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 3s2p1d 2s1p 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="0.740004"
                        y3="1.501875"
                        z3="1.455992"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.020758"
                        y3="1.570823"
                        z3="-1.41162"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.082944"
                        y3="1.564344"
                        z3="-1.106561"/>
                  <atom elementType="H"
                        id="a4"
                        x3="0.94965"
                        y3="1.644387"
                        z3="-2.50269"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.107551"
                        y3="2.503862"
                        z3="-0.708789"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.122067"
                        y3="2.401116"
                        z3="0.692413"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.148822"
                        y3="3.094614"
                        z3="1.340654"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.29728"
                        y3="3.146729"
                        z3="2.419799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92413"
                        y3="3.999554"
                        z3="0.610456"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.713936"
                        y3="4.562474"
                        z3="1.106524"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69858"
                        y3="4.163244"
                        z3="-0.758161"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.27977"
                        y3="4.913612"
                        z3="-1.304075"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.724632"
                        y3="3.414681"
                        z3="-1.401531"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.571584"
                        y3="3.560717"
                        z3="-2.473205"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.301877"
                        y3="1.202685"
                        z3="2.822166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.148109"
                        y3="2.122884"
                        z3="3.411159"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.102779"
                        y3="0.621634"
                        z3="3.287704"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.619845"
                        y3="0.610926"
                        z3="2.828972"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.169654"
                        y3="1.924378"
                        z3="1.485639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41173"
                        y3="2.551418"
                        z3="0.624894"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.805942"
                        y3="1.028718"
                        z3="1.491675"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.368224"
                        y3="2.528254"
                        z3="2.381806"/>
                  <atom elementType="Sc"
                        id="a23"
                        x3="-0.15056"
                        y3="0.074295"
                        z3="-0.327071"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.621795"
                        y3="-2.205585"
                        z3="1.048688"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.12755"
                        y3="-2.074318"
                        z3="0.816068"/>
                  <atom elementType="N"
                        id="a26"
                        x3="-0.093903"
                        y3="-2.150799"
                        z3="-0.230399"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.629726"
                        y3="-3.096974"
                        z3="-0.193392"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.887419"
                        y3="-2.92994"
                        z3="-1.505492"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.420676"
                        y3="-3.131102"
                        z3="-1.202978"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.555754"
                        y3="-2.212088"
                        z3="-0.178894"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.268564"
                        y3="-1.359573"
                        z3="1.681094"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.370486"
                        y3="-3.114202"
                        z3="1.628905"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.351325"
                        y3="-1.044055"
                        z3="0.464164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.653666"
                        y3="-2.178505"
                        z3="1.776802"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.716921"
                        y3="-3.07119"
                        z3="-0.306833"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.393997"
                        y3="-4.092268"
                        z3="0.208642"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.055853"
                        y3="-1.925855"
                        z3="-1.934701"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.202104"
                        y3="-3.641067"
                        z3="-2.286018"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.223924"
                        y3="-3.094663"
                        z3="-2.093683"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.281044"
                        y3="-4.143502"
                        z3="-0.764675"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.867452"
                        y3="-3.229787"
                        z3="-0.454495"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.929566"
                        y3="-2.106573"
                        z3="0.853979"/>
                  <atom elementType="C"
                        id="a43"
                        x3="-2.243899"
                        y3="-1.155495"
                        z3="-1.151031"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.062272"
                        y3="-1.762214"
                        z3="-1.580379"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-1.190066"
                        y3="-0.614971"
                        z3="-2.109814"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.569136"
                        y3="0.163816"
                        z3="-2.788368"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.761924"
                        y3="-1.4215"
                        z3="-2.71967"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-2.946239"
                        y3="-0.030451"
                        z3="-0.38662"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.691732"
                        y3="-0.404819"
                        z3="0.330031"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.329387"
                        y3="0.699756"
                        z3="0.213136"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-3.473888"
                        y3="0.620698"
                        z3="-1.100217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="C18H30N2Sc">
                  <atomArray count="18 30 2 1" elementType="C H N Sc"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.1619099999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.74,1.5019,1.456;1.0208,1.5708,-1.4116;2.0829,1.5643,-1.1066;.9496,1.6444,-2.5027;.1076,2.5039,-.7088;-.1221,2.4011,.6924;-1.1488,3.0946,1.3407;-1.2973,3.1467,2.4198;-1.9241,3.9996,.6105;-2.7139,4.5625,1.1065;-1.6986,4.1632,-.7582;-2.2798,4.9136,-1.3041;-.7246,3.4147,-1.4015;-.5716,3.5607,-2.4732;.3019,1.2027,2.8222;.1481,2.1229,3.4112;1.1028,.6216,3.2877;-.6198,.6109,2.829;2.1697,1.9244,1.4856;2.4117,2.5514,.6249;2.8059,1.0287,1.4917;2.3682,2.5283,2.3818;-.1506,.0743,-.3271;.6218,-2.2056,1.0487;2.1275,-2.0743,.8161;-.0939,-2.1508,-.2304;2.6297,-3.097,-.1934;1.8874,-2.9299,-1.5055;.4207,-3.1311,-1.203;-1.5558,-2.2121,-.1789;.2686,-1.3596,1.6811;.3705,-3.1142,1.6289;2.3513,-1.0441,.4642;2.6537,-2.1785,1.7768;3.7169,-3.0712,-.3068;2.394,-4.0923,.2086;2.0559,-1.9259,-1.9347;2.2021,-3.6411,-2.286;-.2239,-3.0947,-2.0937;.281,-4.1435,-.7647;-1.8675,-3.2298,-.4545;-1.9296,-2.1066,.854;-2.2439,-1.1555,-1.151;-3.0623,-1.7622,-1.5804;-1.1901,-.615,-2.1098;-1.5691,.1638,-2.7884;-.7619,-1.4215,-2.7197;-2.9462,-.0305,-.3866;-3.6917,-.4048,.33;-2.3294,.6998,.2131;-3.4739,.6207,-1.1002;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1399</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-2-nebts_reoptTS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">461</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2211.5731963339 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.383e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.071 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.120 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.399 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX OptTS VeryTightOpt Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">inhess read</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">inhessname "reaction-2_nebts_freq.hess"</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 400</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3700</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.750401"
                              y3="1.500618"
                              z3="1.448718"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.020572"
                              y3="1.574757"
                              z3="-1.414797"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.082132"
                              y3="1.56707"
                              z3="-1.110275"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.946554"
                              y3="1.647654"
                              z3="-2.505558"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.107812"
                              y3="2.503775"
                              z3="-0.710413"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.115977"
                              y3="2.399075"
                              z3="0.69222"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.14408"
                              y3="3.089453"
                              z3="1.342992"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.286304"
                              y3="3.132515"
                              z3="2.423131"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.928462"
                              y3="3.987204"
                              z3="0.615418"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.719291"
                              y3="4.546301"
                              z3="1.114618"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.710399"
                              y3="4.149732"
                              z3="-0.754784"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.299957"
                              y3="4.892804"
                              z3="-1.301158"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.733546"
                              y3="3.407736"
                              z3="-1.40102"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.585164"
                              y3="3.551388"
                              z3="-2.473676"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.31668"
                              y3="1.194476"
                              z3="2.814074"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.167512"
                              y3="2.110575"
                              z3="3.410468"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.11577"
                              y3="0.606874"
                              z3="3.275537"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.608094"
                              y3="0.606422"
                              z3="2.820779"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.178075"
                              y3="1.924939"
                              z3="1.474044"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.41271"
                              y3="2.561694"
                              z3="0.618065"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.818869"
                              y3="1.032398"
                              z3="1.466378"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.381259"
                              y3="2.519121"
                              z3="2.375989"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.151002"
                              y3="0.076671"
                              z3="-0.331172"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.61116"
                              y3="-2.206551"
                              z3="1.052371"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.117862"
                              y3="-2.073804"
                              z3="0.829432"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.097556"
                              y3="-2.148798"
                              z3="-0.230582"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.628386"
                              y3="-3.093355"
                              z3="-0.178619"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.891028"
                              y3="-2.925734"
                              z3="-1.493746"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.422116"
                              y3="-3.128103"
                              z3="-1.201633"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.560878"
                              y3="-2.207988"
                              z3="-0.184583"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.255144"
                              y3="-1.361908"
                              z3="1.68444"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.357207"
                              y3="-3.115774"
                              z3="1.630457"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.342407"
                              y3="-1.043333"
                              z3="0.479154"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.637774"
                              y3="-2.177676"
                              z3="1.793602"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.716365"
                              y3="-3.06041"
                              z3="-0.287418"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.396357"
                              y3="-4.091362"
                              z3="0.220048"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.059918"
                              y3="-1.920448"
                              z3="-1.920107"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.21211"
                              y3="-3.63587"
                              z3="-2.272288"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.214637"
                              y3="-3.088202"
                              z3="-2.097306"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.278502"
                              y3="-4.141022"
                              z3="-0.766729"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.87267"
                              y3="-3.224755"
                              z3="-0.464086"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.935717"
                              y3="-2.102736"
                              z3="0.848005"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.245142"
                              y3="-1.149124"
                              z3="-1.155752"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.06484"
                              y3="-1.753522"
                              z3="-1.585508"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.191436"
                              y3="-0.608155"
                              z3="-2.114732"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.571887"
                              y3="0.171329"
                              z3="-2.791723"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.76262"
                              y3="-1.413179"
                              z3="-2.726064"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-2.94386"
                              y3="-0.022222"
                              z3="-0.390017"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.689178"
                              y3="-0.395474"
                              z3="0.327457"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.322351"
                              y3="0.703561"
                              z3="0.208936"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.469633"
                              y3="0.631363"
                              z3="-1.102588"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
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                        <bond atomRefs2="a24 a32" order="S"/>
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                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
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                        <bond atomRefs2="a27 a28" order="S"/>
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                        <bond atomRefs2="a28 a38" order="S"/>
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                        <bond atomRefs2="a30 a42" order="S"/>
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                        <bond atomRefs2="a48 a50" order="S"/>
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                     </bondArray>
                     <formula concise="C18H30N2Sc">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                  </molecule>
               </module>
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                        <bond atomRefs2="a19 a20" order="S"/>
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                        <bond atomRefs2="a26 a30" order="S"/>
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                     <formula concise="C18H30N2Sc">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="1.498313"
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                              y3="1.603165"
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                              y3="1.584747"
                              z3="-1.139624"/>
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                              x3="0.931699"
                              y3="1.670122"
                              z3="-2.530897"/>
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                              x3="0.111877"
                              y3="2.504075"
                              z3="-0.725947"/>
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                              x3="-0.071198"
                              y3="2.388978"
                              z3="0.685794"/>
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                              x3="-1.108139"
                              y3="3.055686"
                              z3="1.354062"/>
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                              x3="-1.217105"
                              y3="3.044062"
                              z3="2.438608"/>
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                              y3="4.732055"
                              z3="-1.284986"/>
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                              x3="-0.521961"
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                              z3="2.760347"/>
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                              x3="2.238679"
                              y3="1.945306"
                              z3="1.404012"/>
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                              id="a21"
                              x3="2.907299"
                              y3="1.073273"
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                              id="a22"
                              x3="2.447487"
                              y3="2.528367"
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                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.151671"
                              y3="0.096703"
                              z3="-0.358921"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.537057"
                              y3="-2.222142"
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                              x3="2.050817"
                              y3="-2.088068"
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                              y3="-2.130398"
                              z3="-0.236654"/>
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                              x3="2.614086"
                              y3="-3.082746"
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                              y3="-2.894662"
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                              y3="-3.095109"
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                     <bondArray>
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                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-1.102852"
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                              z3="1.355769"/>
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                              z3="2.440685"/>
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                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.845293"
                              y3="1.498635"
                              z3="1.38229"/>
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                              x3="1.030322"
                              y3="1.610482"
                              z3="-1.447473"/>
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                              x3="2.085565"
                              y3="1.58892"
                              z3="-1.14088"/>
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                              x3="0.93774"
                              y3="1.673959"
                              z3="-2.536248"/>
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                              id="a5"
                              x3="0.116257"
                              y3="2.504045"
                              z3="-0.731991"/>
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                              id="a6"
                              x3="-0.058437"
                              y3="2.387922"
                              z3="0.681837"/>
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                              id="a7"
                              x3="-1.096992"
                              y3="3.051452"
                              z3="1.352572"/>
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                              id="a8"
                              x3="-1.198725"
                              y3="3.025794"
                              z3="2.437555"/>
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                              x3="-1.964937"
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                              z3="-0.739169"/>
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                              x3="-2.483179"
                              y3="4.682751"
                              z3="-1.289574"/>
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                              x3="-0.809661"
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                              z3="-1.407226"/>
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                              z3="-2.488503"/>
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                              z3="3.396499"/>
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                              y3="0.479839"
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                              x3="-0.512047"
                              y3="0.57811"
                              z3="2.734987"/>
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                              x3="2.252479"
                              y3="1.951915"
                              z3="1.392724"/>
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                              id="a20"
                              x3="2.456653"
                              y3="2.60119"
                              z3="0.536708"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.928252"
                              y3="1.085064"
                              z3="1.364429"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.45589"
                              y3="2.537618"
                              z3="2.303023"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.150176"
                              y3="0.102827"
                              z3="-0.367296"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.521375"
                              y3="-2.229888"
                              z3="1.078814"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.03605"
                              y3="-2.094766"
                              z3="0.951878"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.121376"
                              y3="-2.124164"
                              z3="-0.236752"/>
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                              id="a27"
                              x3="2.612429"
                              y3="-3.079147"
                              z3="-0.053989"/>
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                              id="a28"
                              x3="1.927456"
                              y3="-2.885023"
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                              id="a29"
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                              y3="-3.083296"
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                              x3="-0.783162"
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                              x3="-2.928597"
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                              z3="-0.394026"/>
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                              x3="-3.660674"
                              y3="-0.331035"
                              z3="0.337684"/>
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                              x3="-2.267707"
                              y3="0.73315"
                              z3="0.194592"/>
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                              id="a51"
                              x3="-3.451227"
                              y3="0.716273"
                              z3="-1.087371"/>
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                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="1.497975"
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                              z3="-1.451433"/>
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                              y3="1.590591"
                              z3="-1.145153"/>
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                              y3="1.677785"
                              z3="-2.539961"/>
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                              x3="0.115418"
                              y3="2.504566"
                              z3="-0.733428"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.053784"
                              y3="2.386582"
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                        <atom elementType="C"
                              id="a7"
                              x3="-1.091855"
                              y3="3.047637"
                              z3="1.355702"/>
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                              id="a8"
                              x3="-1.188898"
                              y3="3.017442"
                              z3="2.440967"/>
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                              x3="-1.966609"
                              y3="3.866435"
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                              x3="-2.766904"
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                              x3="-1.822445"
                              y3="4.007052"
                              z3="-0.733571"/>
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                              id="a12"
                              x3="-2.498059"
                              y3="4.66815"
                              z3="-1.282307"/>
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                              x3="-0.817568"
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                              z3="-1.405394"/>
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                              y3="1.953833"
                              z3="1.384083"/>
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                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.867763"
                              y3="1.49764"
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                              x3="1.026618"
                              y3="1.620703"
                              z3="-1.45851"/>
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                              z3="-1.151376"/>
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                              x3="0.930273"
                              y3="1.684035"
                              z3="-2.546722"/>
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                              x3="0.114658"
                              y3="2.506391"
                              z3="-0.736996"/>
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                              x3="-0.04588"
                              y3="2.385643"
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                              id="a7"
                              x3="-1.082962"
                              y3="3.043416"
                              z3="1.359192"/>
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                              x3="-1.173069"
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                              z3="2.44483"/>
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                              z3="-1.404062"/>
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                              z3="-2.486859"/>
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                              y3="0.577104"
                              z3="2.716486"/>
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                              y3="1.957835"
                              z3="1.370315"/>
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                              x3="2.469366"
                              y3="2.605039"
                              z3="0.511182"/>
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                              id="a21"
                              x3="2.952696"
                              y3="1.095592"
                              z3="1.342859"/>
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                              id="a22"
                              x3="2.473491"
                              y3="2.546686"
                              z3="2.279193"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.157056"
                              y3="0.111305"
                              z3="-0.377585"/>
                        <atom elementType="C"
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                              x3="0.501069"
                              y3="-2.23627"
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                              id="a25"
                              x3="2.016922"
                              y3="-2.101474"
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                              y3="-2.115763"
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                              z3="-0.023141"/>
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                              y3="-3.070228"
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                              y3="0.050437"
                              z3="-0.408837"/>
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                              x3="-3.661879"
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                              z3="0.177185"/>
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                              id="a51"
                              x3="-3.45537"
                              y3="0.72404"
                              z3="-1.102641"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.114482"
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                              z3="-0.738857"/>
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                              x3="-0.042197"
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                              z3="0.67777"/>
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                              x3="-1.078577"
                              y3="3.041799"
                              z3="1.360539"/>
                        <atom elementType="H"
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                              x3="-1.165533"
                              y3="3.000053"
                              z3="2.446319"/>
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                              x3="-1.969511"
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                              z3="-0.723424"/>
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                              id="a12"
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                              z3="-1.403642"/>
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                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.885183"
                              y3="1.496702"
                              z3="1.348703"/>
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                              x3="1.023738"
                              y3="1.629319"
                              z3="-1.468339"/>
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                              x3="2.076072"
                              y3="1.591666"
                              z3="-1.159181"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.925762"
                              y3="1.692747"
                              z3="-2.556191"/>
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                              id="a5"
                              x3="0.114186"
                              y3="2.509204"
                              z3="-0.742082"/>
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                              id="a6"
                              x3="-0.035492"
                              y3="2.384462"
                              z3="0.675588"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.07075"
                              y3="3.038521"
                              z3="1.363275"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.151928"
                              y3="2.990233"
                              z3="2.449262"/>
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                              x3="-1.970755"
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                              z3="0.670244"/>
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                              x3="-1.852451"
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                              z3="-0.717283"/>
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                              id="a12"
                              x3="-2.552168"
                              y3="4.613431"
                              z3="-1.260502"/>
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                              x3="-0.845272"
                              y3="3.314505"
                              z3="-1.402486"/>
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                              y3="3.424043"
                              z3="-2.486401"/>
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                              y3="1.096641"
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                              y3="1.955503"
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                              id="a17"
                              x3="1.262439"
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                              x3="-0.473698"
                              y3="0.577907"
                              z3="2.698923"/>
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                              x3="2.28493"
                              y3="1.962247"
                              z3="1.352769"/>
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                              x3="2.481155"
                              y3="2.604748"
                              z3="0.489408"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.971358"
                              y3="1.103353"
                              z3="1.330453"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.484981"
                              y3="2.556598"
                              z3="2.259007"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.165493"
                              y3="0.120067"
                              z3="-0.387215"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.486244"
                              y3="-2.2438"
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                        <atom elementType="C"
                              id="a25"
                              x3="2.002826"
                              y3="-2.110145"
                              z3="1.012347"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.126882"
                              y3="-2.106879"
                              z3="-0.231071"/>
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                              id="a27"
                              x3="2.606033"
                              y3="-3.072867"
                              z3="0.00124"/>
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                              id="a28"
                              x3="1.943386"
                              y3="-2.863762"
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                              id="a29"
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                              y3="-3.05607"
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                              y3="-1.069615"
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                              y3="-2.254324"
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                              y3="-4.105325"
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                              x3="-0.783912"
                              y3="-1.267693"
                              z3="-2.823281"/>
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                              x3="-2.937246"
                              y3="0.055779"
                              z3="-0.420548"/>
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                              x3="-3.663342"
                              y3="-0.317629"
                              z3="0.31663"/>
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                              id="a50"
                              x3="-2.273907"
                              y3="0.749649"
                              z3="0.161299"/>
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                              id="a51"
                              x3="-3.463799"
                              y3="0.725943"
                              z3="-1.115043"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.496473"
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                              z3="-1.471557"/>
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                              y3="1.591823"
                              z3="-1.161768"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.924319"
                              y3="1.695871"
                              z3="-2.559295"/>
                        <atom elementType="C"
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                              x3="0.113988"
                              y3="2.510293"
                              z3="-0.743664"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.032281"
                              y3="2.384123"
                              z3="0.674492"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.066959"
                              y3="3.036847"
                              z3="1.364674"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.1453"
                              y3="2.985533"
                              z3="2.450748"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.971271"
                              y3="3.833269"
                              z3="0.673981"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.769133"
                              y3="4.344416"
                              z3="1.215083"/>
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                              x3="-1.857484"
                              y3="3.968167"
                              z3="-0.714066"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.561301"
                              y3="4.604408"
                              z3="-1.256063"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.850041"
                              y3="3.312162"
                              z3="-1.401796"/>
                        <atom elementType="H"
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                              x3="-0.773083"
                              y3="3.421019"
                              z3="-2.486018"/>
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                              x3="0.504889"
                              y3="1.092191"
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                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.901544"
                              y3="1.495714"
                              z3="1.333335"/>
                        <atom elementType="C"
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                              x3="1.020256"
                              y3="1.638083"
                              z3="-1.478843"/>
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                              x3="2.071206"
                              y3="1.591947"
                              z3="-1.168281"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.920521"
                              y3="1.702168"
                              z3="-2.566315"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.113374"
                              y3="2.512495"
                              z3="-0.747229"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.02587"
                              y3="2.38334"
                              z3="0.671838"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.058942"
                              y3="3.033594"
                              z3="1.367391"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.131414"
                              y3="2.976667"
                              z3="2.453627"/>
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                              x3="-1.97143"
                              y3="3.824486"
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                              x3="-2.76804"
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                              z3="1.227452"/>
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                              x3="-1.866747"
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                              z3="-0.707256"/>
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                              id="a12"
                              x3="-2.578306"
                              y3="4.588362"
                              z3="-1.246368"/>
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                              x3="-0.85936"
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                              z3="-1.400396"/>
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                              x3="-0.789003"
                              y3="3.416124"
                              z3="-2.485169"/>
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                              id="a18"
                              x3="-0.458197"
                              y3="0.578703"
                              z3="2.682912"/>
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                              x3="2.298358"
                              y3="1.966278"
                              z3="1.335155"/>
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                              x3="2.492493"
                              y3="2.603738"
                              z3="0.467462"/>
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                              id="a21"
                              x3="2.9887"
                              y3="1.110303"
                              z3="1.318219"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.495997"
                              y3="2.56642"
                              z3="2.238387"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.173595"
                              y3="0.128902"
                              z3="-0.396915"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.472145"
                              y3="-2.252068"
                              z3="1.10582"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.989174"
                              y3="-2.119248"
                              z3="1.040085"/>
                        <atom elementType="N"
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                              x3="-0.128201"
                              y3="-2.097856"
                              z3="-0.226368"/>
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                              id="a27"
                              x3="2.603709"
                              y3="-3.070209"
                              z3="0.024581"/>
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                              id="a28"
                              x3="1.950533"
                              y3="-2.852237"
                              z3="-1.330749"/>
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                              x3="0.453873"
                              y3="-3.041394"
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                              y3="-2.139917"
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                              x3="2.407449"
                              y3="-2.27548"
                              z3="2.046083"/>
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                              y3="-2.949826"
                              z3="-0.018999"/>
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                              x3="2.417504"
                              y3="-4.107596"
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                              z3="-2.838793"/>
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                              x3="-2.943968"
                              y3="0.059043"
                              z3="-0.433578"/>
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                              id="a49"
                              x3="-3.666887"
                              y3="-0.315307"
                              z3="0.306247"/>
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                              id="a50"
                              x3="-2.281324"
                              y3="0.756302"
                              z3="0.144577"/>
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                              id="a51"
                              x3="-3.47365"
                              y3="0.725028"
                              z3="-1.129543"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.90177"
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                              y3="1.639768"
                              z3="-1.476295"/>
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                              z3="-1.162557"/>
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                              x3="0.927103"
                              y3="1.702968"
                              z3="-2.564021"/>
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                              x3="0.115378"
                              y3="2.513134"
                              z3="-0.746808"/>
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                              id="a6"
                              x3="-0.025294"
                              y3="2.384277"
                              z3="0.672285"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.059705"
                              y3="3.034387"
                              z3="1.366193"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.133101"
                              y3="2.976146"
                              z3="2.45231"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.97336"
                              y3="3.822318"
                              z3="0.678981"/>
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                              x3="-2.771036"
                              y3="4.330218"
                              z3="1.223578"/>
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                              y3="3.954264"
                              z3="-0.710243"/>
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                              id="a12"
                              x3="-2.581351"
                              y3="4.580923"
                              z3="-1.251037"/>
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                              id="a13"
                              x3="-0.858815"
                              y3="3.305625"
                              z3="-1.401809"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.906489"
                              y3="1.499012"
                              z3="1.331835"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.028466"
                              y3="1.645072"
                              z3="-1.476198"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.076669"
                              y3="1.595475"
                              z3="-1.158473"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.93377"
                              y3="1.708108"
                              z3="-2.5641"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.117936"
                              y3="2.515717"
                              z3="-0.747324"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.022022"
                              y3="2.385418"
                              z3="0.672058"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.057726"
                              y3="3.033773"
                              z3="1.366179"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.130282"
                              y3="2.971862"
                              z3="2.452177"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.975539"
                              y3="3.81669"
                              z3="0.679257"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.774172"
                              y3="4.322625"
                              z3="1.22437"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.872837"
                              y3="3.946933"
                              z3="-0.71042"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.590328"
                              y3="4.567971"
                              z3="-1.251789"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.860973"
                              y3="3.302604"
                              z3="-1.402323"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.791537"
                              y3="3.407188"
                              z3="-2.48748"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.521041"
                              y3="1.076425"
                              z3="2.673776"/>
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                              id="a16"
                              x3="0.475634"
                              y3="1.919485"
                              z3="3.384788"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.271294"
                              y3="0.365627"
                              z3="3.04581"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.463547"
                              y3="0.582871"
                              z3="2.670765"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.300438"
                              y3="1.974628"
                              z3="1.342342"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.500802"
                              y3="2.603088"
                              z3="0.469415"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.994242"
                              y3="1.121238"
                              z3="1.341202"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.487219"
                              y3="2.584698"
                              z3="2.241485"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.172808"
                              y3="0.136236"
                              z3="-0.399337"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.479388"
                              y3="-2.258626"
                              z3="1.11102"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.996157"
                              y3="-2.12979"
                              z3="1.041196"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.12521"
                              y3="-2.090777"
                              z3="-0.217863"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.605047"
                              y3="-3.075601"
                              z3="0.017306"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.942981"
                              y3="-2.854642"
                              z3="-1.333566"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.445553"
                              y3="-3.035418"
                              z3="-1.195623"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.602564"
                              y3="-2.122962"
                              z3="-0.226295"/>
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                              id="a31"
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                              y3="-1.463932"
                              z3="1.772111"/>
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                              id="a32"
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                              y3="-3.202941"
                              z3="1.597814"/>
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                              id="a33"
                              x3="2.252639"
                              y3="-1.085735"
                              z3="0.769497"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.41716"
                              y3="-2.294047"
                              z3="2.044788"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.695538"
                              y3="-2.948978"
                              z3="-0.034711"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.426759"
                              y3="-4.115364"
                              z3="0.340202"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.154847"
                              y3="-1.835615"
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                              x3="2.326909"
                              y3="-3.549076"
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                              id="a40"
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                              y3="-4.063569"
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                              id="a41"
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                              id="a42"
                              x3="-1.968335"
                              y3="-1.964324"
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                              x3="-2.259139"
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                              x3="-3.065489"
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                              x3="-1.229912"
                              y3="-0.485586"
                              z3="-2.180698"/>
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                              id="a46"
                              x3="-1.670981"
                              y3="0.305952"
                              z3="-2.805121"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.776737"
                              y3="-1.234777"
                              z3="-2.843646"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-2.955389"
                              y3="0.058139"
                              z3="-0.448762"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.677091"
                              y3="-0.315573"
                              z3="0.292633"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.295438"
                              y3="0.761881"
                              z3="0.124024"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.487254"
                              y3="0.71521"
                              z3="-1.151333"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHC5HCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9065,1.499,1.3318;1.0285,1.6451,-1.4762;2.0767,1.5955,-1.1585;.9338,1.7081,-2.5641;.1179,2.5157,-.7473;-.022,2.3854,.6721;-1.0577,3.0338,1.3662;-1.1303,2.9719,2.4522;-1.9755,3.8167,.6793;-2.7742,4.3226,1.2244;-1.8728,3.9469,-.7104;-2.5903,4.568,-1.2518;-.861,3.3026,-1.4023;-.7915,3.4072,-2.4875;.521,1.0764,2.6738;.4756,1.9195,3.3848;1.2713,.3656,3.0458;-.4635,.5829,2.6708;2.3004,1.9746,1.3423;2.5008,2.6031,.4694;2.9942,1.1212,1.3412;2.4872,2.5847,2.2415;-.1728,.1362,-.3993;.4794,-2.2586,1.111;1.9962,-2.1298,1.0412;-.1252,-2.0908,-.2179;2.605,-3.0756,.0173;1.943,-2.8546,-1.3336;.4456,-3.0354,-1.1956;-1.6026,-2.123,-.2263;.0812,-1.4639,1.7721;.1682,-3.2029,1.5978;2.2526,-1.0857,.7695;2.4172,-2.294,2.0448;3.6955,-2.949,-.0347;2.4268,-4.1154,.3402;2.1548,-1.8356,-1.7067;2.3269,-3.5491,-2.0955;-.0744,-2.8991,-2.1513;.2212,-4.0636,-.8479;-1.9279,-3.141,-.4934;-1.9683,-1.9643,.8029;-2.2591,-1.0741,-1.2168;-3.0655,-1.6824,-1.6621;-1.2299,-.4856,-2.1807;-1.671,.306,-2.8051;-.7767,-1.2348,-2.8436;-2.9554,.0581,-.4488;-3.6771,-.3156,.2926;-2.2954,.7619,.124;-3.4873,.7152,-1.1513;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,16.5,19.4,20.4,21.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.90952"
                              y3="1.49991"
                              z3="1.329999"/>
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                              id="a2"
                              x3="1.030179"
                              y3="1.647729"
                              z3="-1.476859"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.077703"
                              y3="1.596563"
                              z3="-1.157599"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.936337"
                              y3="1.710723"
                              z3="-2.564809"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.119179"
                              y3="2.517062"
                              z3="-0.747911"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.019977"
                              y3="2.385943"
                              z3="0.671651"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.056112"
                              y3="3.033309"
                              z3="1.366279"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.127913"
                              y3="2.969646"
                              z3="2.452242"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.976126"
                              y3="3.813908"
                              z3="0.679874"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.77507"
                              y3="4.318803"
                              z3="1.225535"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.874984"
                              y3="3.943531"
                              z3="-0.710027"/>
                        <atom elementType="H"
                              id="a12"
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                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.915451"
                              y3="1.502374"
                              z3="1.327097"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.034069"
                              y3="1.653151"
                              z3="-1.477568"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.080324"
                              y3="1.599551"
                              z3="-1.155358"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.941947"
                              y3="1.71592"
                              z3="-2.565629"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.121784"
                              y3="2.519893"
                              z3="-0.748713"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.01611"
                              y3="2.387293"
                              z3="0.671159"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.053455"
                              y3="3.032385"
                              z3="1.366507"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.124064"
                              y3="2.965614"
                              z3="2.452395"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.977615"
                              y3="3.80841"
                              z3="0.680847"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.777442"
                              y3="4.311084"
                              z3="1.227329"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.879043"
                              y3="3.936969"
                              z3="-0.709432"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.60293"
                              y3="4.550442"
                              z3="-1.250777"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.864178"
                              y3="3.299071"
                              z3="-1.402735"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.797623"
                              y3="3.401937"
                              z3="-2.48824"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.529723"
                              y3="1.070238"
                              z3="2.665622"/>
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                              id="a16"
                              x3="0.492529"
                              y3="1.906533"
                              z3="3.385193"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.274075"
                              y3="0.349184"
                              z3="3.030221"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.459676"
                              y3="0.585955"
                              z3="2.659858"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.306728"
                              y3="1.983049"
                              z3="1.341898"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.510037"
                              y3="2.60465"
                              z3="0.464669"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.00373"
                              y3="1.132271"
                              z3="1.35176"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.486174"
                              y3="2.600848"
                              z3="2.23745"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.172677"
                              y3="0.144674"
                              z3="-0.403227"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.479714"
                              y3="-2.266033"
                              z3="1.117474"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.996421"
                              y3="-2.140197"
                              z3="1.049505"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.124426"
                              y3="-2.083529"
                              z3="-0.210078"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.6041"
                              y3="-3.078828"
                              z3="0.018129"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.938625"
                              y3="-2.852497"
                              z3="-1.330475"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.44022"
                              y3="-3.026955"
                              z3="-1.192575"/>
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                              id="a30"
                              x3="-1.602066"
                              y3="-2.109925"
                              z3="-0.213267"/>
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                              id="a31"
                              x3="0.082513"
                              y3="-1.478233"
                              z3="1.786401"/>
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                              id="a32"
                              x3="0.165757"
                              y3="-3.215551"
                              z3="1.592354"/>
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                              id="a33"
                              x3="2.255051"
                              y3="-1.094657"
                              z3="0.786241"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.416385"
                              y3="-2.313915"
                              z3="2.051949"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.693934"
                              y3="-2.94641"
                              z3="-0.037311"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.431924"
                              y3="-4.121391"
                              z3="0.335595"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.154365"
                              y3="-1.83385"
                              z3="-1.702448"/>
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                              id="a38"
                              x3="2.318842"
                              y3="-3.547722"
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                              id="a40"
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                              y3="-4.055313"
                              z3="-0.849631"/>
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                              x3="-1.935292"
                              y3="-3.13209"
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                              id="a42"
                              x3="-1.958821"
                              y3="-1.925029"
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                              x3="-2.257649"
                              y3="-1.076568"
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                              x3="-1.22846"
                              y3="-0.477074"
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                              id="a46"
                              x3="-1.678323"
                              y3="0.31312"
                              z3="-2.800204"/>
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                              id="a47"
                              x3="-0.769325"
                              y3="-1.217884"
                              z3="-2.848562"/>
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                              id="a48"
                              x3="-2.969867"
                              y3="0.052699"
                              z3="-0.463624"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.691677"
                              y3="-0.322666"
                              z3="0.276883"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.313777"
                              y3="0.761038"
                              z3="0.107487"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.502777"
                              y3="0.702936"
                              z3="-1.171601"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHC5HCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9155,1.5024,1.3271;1.0341,1.6532,-1.4776;2.0803,1.5996,-1.1554;.9419,1.7159,-2.5656;.1218,2.5199,-.7487;-.0161,2.3873,.6712;-1.0535,3.0324,1.3665;-1.1241,2.9656,2.4524;-1.9776,3.8084,.6808;-2.7774,4.3111,1.2273;-1.879,3.937,-.7094;-2.6029,4.5504,-1.2508;-.8642,3.2991,-1.4027;-.7976,3.4019,-2.4882;.5297,1.0702,2.6656;.4925,1.9065,3.3852;1.2741,.3492,3.0302;-.4597,.586,2.6599;2.3067,1.983,1.3419;2.51,2.6046,.4647;3.0037,1.1323,1.3518;2.4862,2.6008,2.2374;-.1727,.1447,-.4032;.4797,-2.266,1.1175;1.9964,-2.1402,1.0495;-.1244,-2.0835,-.2101;2.6041,-3.0788,.0181;1.9386,-2.8525,-1.3305;.4402,-3.027,-1.1926;-1.6021,-2.1099,-.2133;.0825,-1.4782,1.7864;.1658,-3.2156,1.5924;2.2551,-1.0947,.7862;2.4164,-2.3139,2.0519;3.6939,-2.9464,-.0373;2.4319,-4.1214,.3356;2.1544,-1.8338,-1.7024;2.3188,-3.5477,-2.0935;-.0784,-2.883,-2.1478;.2101,-4.0553,-.8496;-1.9353,-3.1321,-.4545;-1.9588,-1.925,.8149;-2.2576,-1.0766,-1.22;-3.0489,-1.692,-1.6813;-1.2285,-.4771,-2.1803;-1.6783,.3131,-2.8002;-.7693,-1.2179,-2.8486;-2.9699,.0527,-.4636;-3.6917,-.3227,.2769;-2.3138,.761,.1075;-3.5028,.7029,-1.1716;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,16.5,19.4,20.4,21.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.9184"
                              y3="1.503873"
                              z3="1.32593"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.03601"
                              y3="1.656107"
                              z3="-1.477717"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.081679"
                              y3="1.601527"
                              z3="-1.154137"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.944692"
                              y3="1.718792"
                              z3="-2.56583"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.122971"
                              y3="2.521466"
                              z3="-0.748876"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.01433"
                              y3="2.388068"
                              z3="0.671134"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.052416"
                              y3="3.031783"
                              z3="1.366838"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.122483"
                              y3="2.963548"
                              z3="2.452686"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.978634"
                              y3="3.805549"
                              z3="0.681556"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.779005"
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                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.92592"
                              y3="1.506456"
                              z3="1.321842"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.037592"
                              y3="1.663056"
                              z3="-1.479955"/>
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                              id="a3"
                              x3="2.082421"
                              y3="1.605727"
                              z3="-1.154855"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.94664"
                              y3="1.726237"
                              z3="-2.568013"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.124104"
                              y3="2.525182"
                              z3="-0.749416"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.01025"
                              y3="2.389214"
                              z3="0.670956"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.049211"
                              y3="3.029315"
                              z3="1.369078"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.116835"
                              y3="2.95767"
                              z3="2.45489"/>
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                              id="a9"
                              x3="-1.980517"
                              y3="3.798875"
                              z3="0.686242"/>
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                              id="a10"
                              x3="-2.781472"
                              y3="4.297109"
                              z3="1.235209"/>
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                              x3="-1.887015"
                              y3="3.927557"
                              z3="-0.704497"/>
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                              id="a12"
                              x3="-2.617629"
                              y3="4.534221"
                              z3="-1.244377"/>
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                              x3="-0.869581"
                              y3="3.29714"
                              z3="-1.400729"/>
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                              id="a14"
                              x3="-0.806828"
                              y3="3.399709"
                              z3="-2.486493"/>
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                              x3="0.542433"
                              y3="1.064969"
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                              y3="1.894926"
                              z3="3.385039"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.282942"
                              y3="0.335763"
                              z3="3.014226"/>
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                              id="a18"
                              x3="-0.450539"
                              y3="0.587697"
                              z3="2.650954"/>
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                              x3="2.314393"
                              y3="1.993028"
                              z3="1.338595"/>
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                              id="a20"
                              x3="2.518501"
                              y3="2.609141"
                              z3="0.457623"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.014913"
                              y3="1.145241"
                              z3="1.356763"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.488024"
                              y3="2.617403"
                              z3="2.230882"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.172551"
                              y3="0.15392"
                              z3="-0.406864"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.4788"
                              y3="-2.27316"
                              z3="1.124625"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.995587"
                              y3="-2.151408"
                              z3="1.059106"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.123941"
                              y3="-2.076048"
                              z3="-0.201845"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.601718"
                              y3="-3.083797"
                              z3="0.020987"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.933965"
                              y3="-2.851934"
                              z3="-1.325807"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.434499"
                              y3="-3.019117"
                              z3="-1.188271"/>
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                              x3="-1.601627"
                              y3="-2.095754"
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                              y3="-1.49198"
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                              y3="-3.227587"
                              z3="1.58736"/>
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                              id="a33"
                              x3="2.257257"
                              y3="-1.1047"
                              z3="0.804169"/>
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                              id="a34"
                              x3="2.413971"
                              y3="-2.334639"
                              z3="2.060524"/>
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                              y3="-2.947366"
                              z3="-0.036945"/>
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                              id="a36"
                              x3="2.43381"
                              y3="-4.128686"
                              z3="0.333295"/>
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                              y3="-4.047294"
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                              x3="-1.950004"
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                              y3="-1.079702"
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                              x3="-1.680873"
                              y3="0.318881"
                              z3="-2.797719"/>
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                              id="a47"
                              x3="-0.757957"
                              y3="-1.202673"
                              z3="-2.853192"/>
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                              id="a48"
                              x3="-2.985341"
                              y3="0.046351"
                              z3="-0.483861"/>
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                              id="a49"
                              x3="-3.708935"
                              y3="-0.33083"
                              z3="0.254032"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.335245"
                              y3="0.760034"
                              z3="0.087056"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.517999"
                              y3="0.688796"
                              z3="-1.19898"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHC5HCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9259,1.5065,1.3218;1.0376,1.6631,-1.48;2.0824,1.6057,-1.1549;.9466,1.7262,-2.568;.1241,2.5252,-.7494;-.0103,2.3892,.671;-1.0492,3.0293,1.3691;-1.1168,2.9577,2.4549;-1.9805,3.7989,.6862;-2.7815,4.2971,1.2352;-1.887,3.9276,-.7045;-2.6176,4.5342,-1.2444;-.8696,3.2971,-1.4007;-.8068,3.3997,-2.4865;.5424,1.065,2.6577;.5125,1.8949,3.385;1.2829,.3358,3.0142;-.4505,.5877,2.651;2.3144,1.993,1.3386;2.5185,2.6091,.4576;3.0149,1.1452,1.3568;2.488,2.6174,2.2309;-.1726,.1539,-.4069;.4788,-2.2732,1.1246;1.9956,-2.1514,1.0591;-.1239,-2.076,-.2018;2.6017,-3.0838,.021;1.934,-2.8519,-1.3258;.4345,-3.0191,-1.1883;-1.6016,-2.0958,-.2009;.0826,-1.492,1.801;.1615,-3.2276,1.5874;2.2573,-1.1047,.8042;2.414,-2.3346,2.0605;3.6911,-2.9474,-.0369;2.4338,-4.1287,.3333;2.1544,-1.8339,-1.6968;2.3103,-3.5483,-2.0897;-.0825,-2.8681,-2.1432;.1981,-4.0473,-.8493;-1.9434,-3.1216,-.4141;-1.95,-1.8826,.8249;-2.2546,-1.0797,-1.226;-3.0293,-1.7027,-1.7042;-1.2238,-.4697,-2.1809;-1.6809,.3189,-2.7977;-.758,-1.2027,-2.8532;-2.9853,.0464,-.4839;-3.7089,-.3308,.254;-2.3352,.76,.0871;-3.518,.6888,-1.199;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,16.5,19.4,20.4,21.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.930199"
                              y3="1.5070"
                              z3="1.318431"/>
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                              id="a2"
                              x3="1.036878"
                              y3="1.66649"
                              z3="-1.482585"/>
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                              x3="2.081447"
                              y3="1.606959"
                              z3="-1.157397"/>
                        <atom elementType="H"
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                              x3="0.945428"
                              y3="1.730275"
                              z3="-2.570531"/>
                        <atom elementType="C"
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                              x3="0.12412"
                              y3="2.527113"
                              z3="-0.750248"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.007861"
                              y3="2.389467"
                              z3="0.670334"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.04657"
                              y3="3.027882"
                              z3="1.370577"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.112232"
                              y3="2.954352"
                              z3="2.456397"/>
                        <atom elementType="C"
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                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.930064"
                              y3="1.510632"
                              z3="1.320925"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.043818"
                              y3="1.669854"
                              z3="-1.478397"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.086691"
                              y3="1.609991"
                              z3="-1.148283"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.9566"
                              y3="1.732443"
                              z3="-2.566747"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.127799"
                              y3="2.529339"
                              z3="-0.749515"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.00737"
                              y3="2.392053"
                              z3="0.670962"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.048573"
                              y3="3.029901"
                              z3="1.368236"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.116496"
                              y3="2.955332"
                              z3="2.453874"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.983216"
                              y3="3.794414"
                              z3="0.684684"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.785871"
                              y3="4.290459"
                              z3="1.233211"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.890374"
                              y3="3.921599"
                              z3="-0.706346"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.624597"
                              y3="4.522745"
                              z3="-1.247414"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.869796"
                              y3="3.295619"
                              z3="-1.401846"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.807412"
                              y3="3.396742"
                              z3="-2.487767"/>
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                              id="a15"
                              x3="0.543429"
                              y3="1.061036"
                              z3="2.652994"/>
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                              id="a16"
                              x3="0.517709"
                              y3="1.885197"
                              z3="3.387144"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.278903"
                              y3="0.324375"
                              z3="3.004926"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.452866"
                              y3="0.590449"
                              z3="2.641747"/>
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                              id="a19"
                              x3="2.31596"
                              y3="2.00226"
                              z3="1.344638"/>
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                              id="a20"
                              x3="2.525944"
                              y3="2.60888"
                              z3="0.45842"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.018991"
                              y3="1.157026"
                              z3="1.378374"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.479632"
                              y3="2.636892"
                              z3="2.231707"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.17112"
                              y3="0.161259"
                              z3="-0.407915"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.48578"
                              y3="-2.280902"
                              z3="1.129648"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.002431"
                              y3="-2.163727"
                              z3="1.06032"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.120273"
                              y3="-2.069521"
                              z3="-0.193395"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.602164"
                              y3="-3.091093"
                              z3="0.013795"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.927076"
                              y3="-2.854545"
                              z3="-1.328767"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.427043"
                              y3="-3.01327"
                              z3="-1.185363"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.597718"
                              y3="-2.079249"
                              z3="-0.183127"/>
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                              id="a31"
                              x3="0.093161"
                              y3="-1.506224"
                              z3="1.814722"/>
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                              id="a32"
                              x3="0.166828"
                              y3="-3.240125"
                              z3="1.581242"/>
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                              id="a33"
                              x3="2.26658"
                              y3="-1.116182"
                              z3="0.81192"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.423308"
                              y3="-2.355925"
                              z3="2.059013"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.69091"
                              y3="-2.951794"
                              z3="-0.05094"/>
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                              id="a36"
                              x3="2.438756"
                              y3="-4.137802"
                              z3="0.322559"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.151335"
                              y3="-1.837753"
                              z3="-1.700727"/>
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                              id="a38"
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                              y3="-3.553036"
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                              id="a39"
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                              y3="-2.855604"
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                              id="a40"
                              x3="0.185006"
                              y3="-4.040788"
                              z3="-0.848634"/>
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                              x3="-1.950983"
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                              id="a42"
                              x3="-1.933395"
                              y3="-1.834252"
                              z3="0.840107"/>
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                              x3="-2.250852"
                              y3="-1.0828"
                              z3="-1.22746"/>
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                              x3="-3.011433"
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                              z3="-1.714423"/>
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                              x3="-1.22113"
                              y3="-0.462793"
                              z3="-2.179186"/>
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                              id="a46"
                              x3="-1.685762"
                              y3="0.324459"
                              z3="-2.79198"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.749237"
                              y3="-1.187795"
                              z3="-2.855871"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-2.999314"
                              y3="0.040237"
                              z3="-0.499435"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.721377"
                              y3="-0.338514"
                              z3="0.239213"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.354874"
                              y3="0.76257"
                              z3="0.066515"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.535629"
                              y3="0.671669"
                              z3="-1.221498"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a43" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(16,14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHC5HCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9301,1.5106,1.3209;1.0438,1.6699,-1.4784;2.0867,1.61,-1.1483;.9566,1.7324,-2.5667;.1278,2.5293,-.7495;-.0074,2.3921,.671;-1.0486,3.0299,1.3682;-1.1165,2.9553,2.4539;-1.9832,3.7944,.6847;-2.7859,4.2905,1.2332;-1.8904,3.9216,-.7063;-2.6246,4.5227,-1.2474;-.8698,3.2956,-1.4018;-.8074,3.3967,-2.4878;.5434,1.061,2.653;.5177,1.8852,3.3871;1.2789,.3244,3.0049;-.4529,.5904,2.6417;2.316,2.0023,1.3446;2.5259,2.6089,.4584;3.019,1.157,1.3784;2.4796,2.6369,2.2317;-.1711,.1613,-.4079;.4858,-2.2809,1.1296;2.0024,-2.1637,1.0603;-.1203,-2.0695,-.1934;2.6022,-3.0911,.0138;1.9271,-2.8545,-1.3288;.427,-3.0133,-1.1854;-1.5977,-2.0792,-.1831;.0932,-1.5062,1.8147;.1668,-3.2401,1.5812;2.2666,-1.1162,.8119;2.4233,-2.3559,2.059;3.6909,-2.9518,-.0509;2.4388,-4.1378,.3226;2.1513,-1.8378,-1.7007;2.2959,-3.553,-2.0944;-.0922,-2.8556,-2.1378;.185,-4.0408,-.8486;-1.951,-3.1078,-.3636;-1.9334,-1.8343,.8401;-2.2509,-1.0828,-1.2275;-3.0114,-1.716,-1.7144;-1.2211,-.4628,-2.1792;-1.6858,.3245,-2.792;-.7492,-1.1878,-2.8559;-2.9993,.0402,-.4994;-3.7214,-.3385,.2392;-2.3549,.7626,.0665;-3.5356,.6717,-1.2215;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,16.5,19.4,20.4,21.7</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.9319"
                              y3="1.512338"
                              z3="1.320745"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.045696"
                              y3="1.672615"
                              z3="-1.47778"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.087995"
                              y3="1.611996"
                              z3="-1.146238"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.959494"
                              y3="1.735068"
                              z3="-2.566202"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.128843"
                              y3="2.531018"
                              z3="-0.749211"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.006364"
                              y3="2.393079"
                              z3="0.671314"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.048466"
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                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.936679"
                              y3="1.515111"
                              z3="1.318865"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.047764"
                              y3="1.67855"
                              z3="-1.478302"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.08916"
                              y3="1.615371"
                              z3="-1.144884"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.962618"
                              y3="1.741283"
                              z3="-2.566751"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.130415"
                              y3="2.534819"
                              z3="-0.749027"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.003684"
                              y3="2.394869"
                              z3="0.671653"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.046919"
                              y3="3.028692"
                              z3="1.369977"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.113792"
                              y3="2.950621"
                              z3="2.455475"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.986075"
                              y3="3.788473"
                              z3="0.687631"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.790223"
                              y3="4.281023"
                              z3="1.237161"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.895339"
                              y3="3.91607"
                              z3="-0.703606"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.633894"
                              y3="4.512237"
                              z3="-1.244224"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.872149"
                              y3="3.295822"
                              z3="-1.400286"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.811464"
                              y3="3.396904"
                              z3="-2.486307"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.549852"
                              y3="1.057408"
                              z3="2.647949"/>
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                              id="a16"
                              x3="0.528202"
                              y3="1.876068"
                              z3="3.388451"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.282106"
                              y3="0.31475"
                              z3="2.9942"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.448906"
                              y3="0.591824"
                              z3="2.634203"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.319906"
                              y3="2.01236"
                              z3="1.346737"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.53358"
                              y3="2.610432"
                              z3="0.455555"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.025648"
                              y3="1.170014"
                              z3="1.393542"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.475435"
                              y3="2.656377"
                              z3="2.228614"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.170967"
                              y3="0.170225"
                              z3="-0.408976"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.49072"
                              y3="-2.288033"
                              z3="1.135663"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.00737"
                              y3="-2.176545"
                              z3="1.064141"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.116964"
                              y3="-2.061941"
                              z3="-0.184507"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.600972"
                              y3="-3.099438"
                              z3="0.009963"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.920339"
                              y3="-2.857594"
                              z3="-1.329086"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.419596"
                              y3="-3.006921"
                              z3="-1.181156"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.593925"
                              y3="-2.06101"
                              z3="-0.166223"/>
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                              id="a31"
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                              y3="-1.519917"
                              z3="1.829099"/>
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                              id="a32"
                              x3="0.168993"
                              y3="-3.251993"
                              z3="1.575114"/>
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                              id="a33"
                              x3="2.27503"
                              y3="-1.128428"
                              z3="0.822616"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.429496"
                              y3="-2.378117"
                              z3="2.060461"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.689306"
                              y3="-2.958734"
                              z3="-0.060178"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.440307"
                              y3="-4.147704"
                              z3="0.315005"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.149417"
                              y3="-1.842148"
                              z3="-1.701688"/>
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                              id="a38"
                              x3="2.281948"
                              y3="-3.558301"
                              z3="-2.096137"/>
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                              id="a39"
                              x3="-0.100937"
                              y3="-2.842841"
                              z3="-2.131714"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.17111"
                              y3="-4.033486"
                              z3="-0.846375"/>
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                              id="a41"
                              x3="-1.959116"
                              y3="-3.091299"
                              z3="-0.310955"/>
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                              id="a42"
                              x3="-1.917243"
                              y3="-1.781528"
                              z3="0.852601"/>
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                              id="a43"
                              x3="-2.246013"
                              y3="-1.087164"
                              z3="-1.232207"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.989598"
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                              z3="-1.730107"/>
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                              id="a45"
                              x3="-1.215949"
                              y3="-0.456299"
                              z3="-2.178636"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.687181"
                              y3="0.329262"
                              z3="-2.788561"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.736494"
                              y3="-1.173163"
                              z3="-2.858662"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.016329"
                              y3="0.03147"
                              z3="-0.521309"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.73826"
                              y3="-0.349812"
                              z3="0.216234"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.380419"
                              y3="0.76369"
                              z3="0.04109"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.555391"
                              y3="0.650243"
                              z3="-1.252141"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9367,1.5151,1.3189;1.0478,1.6785,-1.4783;2.0892,1.6154,-1.1449;.9626,1.7413,-2.5668;.1304,2.5348,-.749;-.0037,2.3949,.6717;-1.0469,3.0287,1.37;-1.1138,2.9506,2.4555;-1.9861,3.7885,.6876;-2.7902,4.281,1.2372;-1.8953,3.9161,-.7036;-2.6339,4.5122,-1.2442;-.8721,3.2958,-1.4003;-.8115,3.3969,-2.4863;.5499,1.0574,2.6479;.5282,1.8761,3.3885;1.2821,.3147,2.9942;-.4489,.5918,2.6342;2.3199,2.0124,1.3467;2.5336,2.6104,.4556;3.0256,1.17,1.3935;2.4754,2.6564,2.2286;-.171,.1702,-.409;.4907,-2.288,1.1357;2.0074,-2.1765,1.0641;-.117,-2.0619,-.1845;2.601,-3.0994,.01;1.9203,-2.8576,-1.3291;.4196,-3.0069,-1.1812;-1.5939,-2.061,-.1662;.1013,-1.5199,1.8291;.169,-3.252,1.5751;2.275,-1.1284,.8226;2.4295,-2.3781,2.0605;3.6893,-2.9587,-.0602;2.4403,-4.1477,.315;2.1494,-1.8421,-1.7017;2.2819,-3.5583,-2.0961;-.1009,-2.8428,-2.1317;.1711,-4.0335,-.8464;-1.9591,-3.0913,-.311;-1.9172,-1.7815,.8526;-2.246,-1.0872,-1.2322;-2.9896,-1.7316,-1.7301;-1.2159,-.4563,-2.1786;-1.6872,.3293,-2.7886;-.7365,-1.1732,-2.8587;-3.0163,.0315,-.5213;-3.7383,-.3498,.2162;-2.3804,.7637,.0411;-3.5554,.6502,-1.2521;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.939284"
                              y3="1.516209"
                              z3="1.317526"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.048309"
                              y3="1.681453"
                              z3="-1.47906"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.089328"
                              y3="1.616642"
                              z3="-1.145003"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.96341"
                              y3="1.744486"
                              z3="-2.567489"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.131123"
                              y3="2.536778"
                              z3="-0.749064"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-0.002141"
                              y3="2.395663"
                              z3="0.671698"/>
                        <atom elementType="C"
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                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944177"
                              y3="1.518206"
                              z3="1.315113"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.049508"
                              y3="1.686884"
                              z3="-1.48046"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.089798"
                              y3="1.618707"
                              z3="-1.145214"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.965101"
                              y3="1.75058"
                              z3="-2.568852"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.132824"
                              y3="2.540648"
                              z3="-0.749071"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.000961"
                              y3="2.397265"
                              z3="0.671815"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.043202"
                              y3="3.027322"
                              z3="1.372559"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.108119"
                              y3="2.94551"
                              z3="2.457935"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.986598"
                              y3="3.783979"
                              z3="0.692847"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.791341"
                              y3="4.273275"
                              z3="1.244435"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.898851"
                              y3="3.91323"
                              z3="-0.698522"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.641325"
                              y3="4.505955"
                              z3="-1.237503"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.874344"
                              y3="3.298151"
                              z3="-1.397724"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.816127"
                              y3="3.40019"
                              z3="-2.483793"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.558638"
                              y3="1.053205"
                              z3="2.641889"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.541839"
                              y3="1.866815"
                              z3="3.388141"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.288168"
                              y3="0.304947"
                              z3="2.981933"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.442448"
                              y3="0.592432"
                              z3="2.627115"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.325271"
                              y3="2.019861"
                              z3="1.3452"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.54194"
                              y3="2.609548"
                              z3="0.449124"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.032911"
                              y3="1.179857"
                              z3="1.403684"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.474558"
                              y3="2.672691"
                              z3="2.22176"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.173421"
                              y3="0.17972"
                              z3="-0.411498"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.492819"
                              y3="-2.294707"
                              z3="1.142186"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.009537"
                              y3="-2.188005"
                              z3="1.071488"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.114169"
                              y3="-2.053733"
                              z3="-0.176022"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.59961"
                              y3="-3.105432"
                              z3="0.010382"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.916218"
                              y3="-2.857323"
                              z3="-1.326305"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.414702"
                              y3="-2.998747"
                              z3="-1.17686"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.590695"
                              y3="-2.044648"
                              z3="-0.152462"/>
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                              id="a31"
                              x3="0.10461"
                              y3="-1.533981"
                              z3="1.843664"/>
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                              id="a32"
                              x3="0.168047"
                              y3="-3.263844"
                              z3="1.567872"/>
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                              id="a33"
                              x3="2.280537"
                              y3="-1.139134"
                              z3="0.837897"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.43099"
                              y3="-2.399261"
                              z3="2.066091"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.687657"
                              y3="-2.963289"
                              z3="-0.062554"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.440975"
                              y3="-4.15547"
                              z3="0.310451"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.150001"
                              y3="-1.842633"
                              z3="-1.697957"/>
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                              id="a38"
                              x3="2.27267"
                              y3="-3.558975"
                              z3="-2.09491"/>
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                              id="a39"
                              x3="-0.105468"
                              y3="-2.828335"
                              z3="-2.126381"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.160252"
                              y3="-4.024775"
                              z3="-0.845043"/>
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                              id="a41"
                              x3="-1.96498"
                              y3="-3.0759"
                              z3="-0.265475"/>
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                              id="a42"
                              x3="-1.904246"
                              y3="-1.735028"
                              z3="0.861157"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.242554"
                              y3="-1.092761"
                              z3="-1.237914"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.969265"
                              y3="-1.748715"
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                              id="a45"
                              x3="-1.213083"
                              y3="-0.45096"
                              z3="-2.179535"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.690863"
                              y3="0.33273"
                              z3="-2.786806"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.726511"
                              y3="-1.160009"
                              z3="-2.862683"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.034841"
                              y3="0.020129"
                              z3="-0.543134"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.755972"
                              y3="-0.364747"
                              z3="0.193387"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.40845"
                              y3="0.762719"
                              z3="0.015886"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.577444"
                              y3="0.625853"
                              z3="-1.282161"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9442,1.5182,1.3151;1.0495,1.6869,-1.4805;2.0898,1.6187,-1.1452;.9651,1.7506,-2.5689;.1328,2.5406,-.7491;.001,2.3973,.6718;-1.0432,3.0273,1.3726;-1.1081,2.9455,2.4579;-1.9866,3.784,.6928;-2.7913,4.2733,1.2444;-1.8989,3.9132,-.6985;-2.6413,4.506,-1.2375;-.8743,3.2982,-1.3977;-.8161,3.4002,-2.4838;.5586,1.0532,2.6419;.5418,1.8668,3.3881;1.2882,.3049,2.9819;-.4424,.5924,2.6271;2.3253,2.0199,1.3452;2.5419,2.6095,.4491;3.0329,1.1799,1.4037;2.4746,2.6727,2.2218;-.1734,.1797,-.4115;.4928,-2.2947,1.1422;2.0095,-2.188,1.0715;-.1142,-2.0537,-.176;2.5996,-3.1054,.0104;1.9162,-2.8573,-1.3263;.4147,-2.9987,-1.1769;-1.5907,-2.0446,-.1525;.1046,-1.534,1.8437;.168,-3.2638,1.5679;2.2805,-1.1391,.8379;2.431,-2.3993,2.0661;3.6877,-2.9633,-.0626;2.441,-4.1555,.3105;2.15,-1.8426,-1.698;2.2727,-3.559,-2.0949;-.1055,-2.8283,-2.1264;.1603,-4.0248,-.845;-1.965,-3.0759,-.2655;-1.9042,-1.735,.8612;-2.2426,-1.0928,-1.2379;-2.9693,-1.7487,-1.7452;-1.2131,-.451,-2.1795;-1.6909,.3327,-2.7868;-.7265,-1.16,-2.8627;-3.0348,.0201,-.5431;-3.756,-.3647,.1934;-2.4085,.7627,.0159;-3.5774,.6259,-1.2822;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.946254"
                              y3="1.519284"
                              z3="1.314409"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.050569"
                              y3="1.689352"
                              z3="-1.480715"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.090471"
                              y3="1.619693"
                              z3="-1.144744"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.966597"
                              y3="1.753308"
                              z3="-2.569113"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.133983"
                              y3="2.542516"
                              z3="-0.748937"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.002405"
                              y3="2.398171"
                              z3="0.67198"/>
                        <atom elementType="C"
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                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.946799"
                              y3="1.52212"
                              z3="1.316479"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.056979"
                              y3="1.691613"
                              z3="-1.477867"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.095678"
                              y3="1.621156"
                              z3="-1.138522"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.976085"
                              y3="1.754923"
                              z3="-2.566548"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.138671"
                              y3="2.544895"
                              z3="-0.748594"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.004059"
                              y3="2.400668"
                              z3="0.672159"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.042432"
                              y3="3.029478"
                              z3="1.370798"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.109355"
                              y3="2.945945"
                              z3="2.455952"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.986246"
                              y3="3.783771"
                              z3="0.689249"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.792762"
                              y3="4.271888"
                              z3="1.239318"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.896304"
                              y3="3.912704"
                              z3="-0.702084"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.639605"
                              y3="4.502762"
                              z3="-1.242803"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.869151"
                              y3="3.299896"
                              z3="-1.399303"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.809367"
                              y3="3.401279"
                              z3="-2.485345"/>
                        <atom elementType="C"
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                              x3="0.557027"
                              y3="1.051655"
                              z3="2.639984"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.541534"
                              y3="1.861199"
                              z3="3.390742"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.282809"
                              y3="0.298729"
                              z3="2.977899"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.446034"
                              y3="0.595102"
                              z3="2.620649"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.326086"
                              y3="2.027026"
                              z3="1.353405"/>
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                              id="a20"
                              x3="2.549795"
                              y3="2.606888"
                              z3="0.452619"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.034539"
                              y3="1.188962"
                              z3="1.427473"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.466331"
                              y3="2.6897"
                              z3="2.224144"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.171422"
                              y3="0.186726"
                              z3="-0.411474"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.501049"
                              y3="-2.301296"
                              z3="1.145881"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.017521"
                              y3="-2.198394"
                              z3="1.069767"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.11004"
                              y3="-2.047606"
                              z3="-0.168298"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.600148"
                              y3="-3.11165"
                              z3="0.000757"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.909062"
                              y3="-2.859117"
                              z3="-1.331342"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.407428"
                              y3="-2.993085"
                              z3="-1.174635"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.585762"
                              y3="-2.028491"
                              z3="-0.134848"/>
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                              id="a31"
                              x3="0.116274"
                              y3="-1.547235"
                              z3="1.85582"/>
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                              id="a32"
                              x3="0.175658"
                              y3="-3.275002"
                              z3="1.56054"/>
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                              id="a33"
                              x3="2.29051"
                              y3="-1.148953"
                              z3="0.841543"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.442487"
                              y3="-2.417473"
                              z3="2.061178"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.687623"
                              y3="-2.968364"
                              z3="-0.079115"/>
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                              id="a36"
                              x3="2.444455"
                              y3="-4.162984"
                              z3="0.297901"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.145708"
                              y3="-1.845471"
                              z3="-1.703968"/>
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                              id="a38"
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                              y3="-3.562276"
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                              id="a39"
                              x3="-0.116061"
                              y3="-2.816869"
                              z3="-2.121208"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.148513"
                              y3="-4.018438"
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                              id="a41"
                              x3="-1.970773"
                              y3="-3.059129"
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                              id="a42"
                              x3="-1.886052"
                              y3="-1.688639"
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                              id="a43"
                              x3="-2.240036"
                              y3="-1.098888"
                              z3="-1.237815"/>
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                              id="a44"
                              x3="-2.949266"
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                              id="a45"
                              x3="-1.213461"
                              y3="-0.444089"
                              z3="-2.175351"/>
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                              id="a46"
                              x3="-1.698848"
                              y3="0.33786"
                              z3="-2.778787"/>
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                              id="a47"
                              x3="-0.720191"
                              y3="-1.144513"
                              z3="-2.862701"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.054564"
                              y3="0.005874"
                              z3="-0.557074"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.772582"
                              y3="-0.384019"
                              z3="0.17993"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.437085"
                              y3="0.759267"
                              z3="-0.003339"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.603302"
                              y3="0.597641"
                              z3="-1.302795"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9468,1.5221,1.3165;1.057,1.6916,-1.4779;2.0957,1.6212,-1.1385;.9761,1.7549,-2.5665;.1387,2.5449,-.7486;.0041,2.4007,.6722;-1.0424,3.0295,1.3708;-1.1094,2.9459,2.456;-1.9862,3.7838,.6892;-2.7928,4.2719,1.2393;-1.8963,3.9127,-.7021;-2.6396,4.5028,-1.2428;-.8692,3.2999,-1.3993;-.8094,3.4013,-2.4853;.557,1.0517,2.64;.5415,1.8612,3.3907;1.2828,.2987,2.9779;-.446,.5951,2.6206;2.3261,2.027,1.3534;2.5498,2.6069,.4526;3.0345,1.189,1.4275;2.4663,2.6897,2.2241;-.1714,.1867,-.4115;.501,-2.3013,1.1459;2.0175,-2.1984,1.0698;-.11,-2.0476,-.1683;2.6001,-3.1117,.0008;1.9091,-2.8591,-1.3313;.4074,-2.9931,-1.1746;-1.5858,-2.0285,-.1348;.1163,-1.5472,1.8558;.1757,-3.275,1.5605;2.2905,-1.149,.8415;2.4425,-2.4175,2.0612;3.6876,-2.9684,-.0791;2.4445,-4.163,.2979;2.1457,-1.8455,-1.704;2.2579,-3.5623,-2.1021;-.1161,-2.8169,-2.1212;.1485,-4.0184,-.8443;-1.9708,-3.0591,-.2149;-1.8861,-1.6886,.8736;-2.24,-1.0989,-1.2378;-2.9493,-1.7677,-1.7527;-1.2135,-.4441,-2.1754;-1.6988,.3379,-2.7788;-.7202,-1.1445,-2.8627;-3.0546,.0059,-.5571;-3.7726,-.384,.1799;-2.4371,.7593,-.0033;-3.6033,.5976,-1.3028;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.946444"
                              y3="1.524437"
                              z3="1.318544"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.061466"
                              y3="1.692186"
                              z3="-1.475334"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.099544"
                              y3="1.622579"
                              z3="-1.133937"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.982568"
                              y3="1.75462"
                              z3="-2.564232"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.141483"
                              y3="2.545734"
                              z3="-0.748328"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.004524"
                              y3="2.402344"
                              z3="0.672284"/>
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                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.94444"
                              y3="1.528892"
                              z3="1.323434"/>
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                              x3="1.072135"
                              y3="1.691546"
                              z3="-1.469705"/>
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                              y3="1.624515"
                              z3="-1.123741"/>
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                              x3="0.997875"
                              y3="1.751794"
                              z3="-2.559114"/>
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                              x3="0.148362"
                              y3="2.546475"
                              z3="-0.748414"/>
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                              x3="0.005389"
                              y3="2.405722"
                              z3="0.671811"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.045309"
                              y3="3.036211"
                              z3="1.36264"/>
                        <atom elementType="H"
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                              x3="-1.118709"
                              y3="2.954142"
                              z3="2.447516"/>
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                              x3="-1.985507"
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                              z3="1.217389"/>
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                              x3="-2.628431"
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                              z3="-1.26462"/>
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                              z3="0.46773"/>
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                              x3="3.030519"
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                              z3="1.466074"/>
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                              id="a22"
                              x3="2.449203"
                              y3="2.710419"
                              z3="2.237205"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.160762"
                              y3="0.189258"
                              z3="-0.407296"/>
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                              id="a24"
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                              y3="-2.309679"
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                              id="a25"
                              x3="2.030262"
                              y3="-2.209427"
                              z3="1.058331"/>
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                              x3="-0.105101"
                              y3="-2.045824"
                              z3="-0.163068"/>
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                              x3="2.602153"
                              y3="-3.119425"
                              z3="-0.019412"/>
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                              y3="-2.863321"
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                              y3="-2.434517"
                              z3="2.045267"/>
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                              y3="-2.975521"
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                              z3="-2.856989"/>
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                              y3="-0.010547"
                              z3="-0.555721"/>
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                              x3="-3.785585"
                              y3="-0.408036"
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                              id="a50"
                              x3="-2.462029"
                              y3="0.751027"
                              z3="-0.007241"/>
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                              id="a51"
                              x3="-3.630486"
                              y3="0.569896"
                              z3="-1.303934"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.690053"
                              z3="-1.466733"/>
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                              z3="-1.118218"/>
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                              y3="1.748991"
                              z3="-2.556436"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.152389"
                              y3="2.546223"
                              z3="-0.74893"/>
                        <atom elementType="C"
                              id="a6"
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                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.93817"
                              y3="1.532607"
                              z3="1.329747"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090046"
                              y3="1.684593"
                              z3="-1.462412"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124604"
                              y3="1.62159"
                              z3="-1.10885"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.023932"
                              y3="1.740979"
                              z3="-2.552691"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.161104"
                              y3="2.544332"
                              z3="-0.751742"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.006691"
                              y3="2.409722"
                              z3="0.667682"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.046959"
                              y3="3.046805"
                              z3="1.347846"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.129159"
                              y3="2.96821"
                              z3="2.43237"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.979289"
                              y3="3.798344"
                              z3="0.648101"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.79162"
                              y3="4.292962"
                              z3="1.183692"/>
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                              id="a11"
                              x3="-1.870327"
                              y3="3.917044"
                              z3="-0.742844"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.605528"
                              y3="4.503704"
                              z3="-1.298043"/>
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                              id="a13"
                              x3="-0.835366"
                              y3="3.296952"
                              z3="-1.421671"/>
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                              id="a14"
                              x3="-0.760859"
                              y3="3.389421"
                              z3="-2.507572"/>
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                              id="a15"
                              x3="0.522844"
                              y3="1.05704"
                              z3="2.643606"/>
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                              x3="0.499323"
                              y3="1.861581"
                              z3="3.399614"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.237417"
                              y3="0.297003"
                              z3="2.98988"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.483246"
                              y3="0.607863"
                              z3="2.604048"/>
                        <atom elementType="C"
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                              x3="2.314234"
                              y3="2.041295"
                              z3="1.393875"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.563268"
                              y3="2.598026"
                              z3="0.485073"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.021073"
                              y3="1.206627"
                              z3="1.50969"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.428377"
                              y3="2.726034"
                              z3="2.251439"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.148639"
                              y3="0.187132"
                              z3="-0.404798"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.524825"
                              y3="-2.321397"
                              z3="1.142729"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.039818"
                              y3="-2.216382"
                              z3="1.047987"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.101962"
                              y3="-2.04742"
                              z3="-0.160222"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.607423"
                              y3="-3.117499"
                              z3="-0.039584"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.89521"
                              y3="-2.856959"
                              z3="-1.359286"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.394895"
                              y3="-2.985947"
                              z3="-1.183154"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.576445"
                              y3="-2.016319"
                              z3="-0.102809"/>
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                              y3="-1.581328"
                              z3="1.870106"/>
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                              id="a32"
                              x3="0.206008"
                              y3="-3.304352"
                              z3="1.540206"/>
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                              x3="2.310162"
                              y3="-1.164033"
                              z3="0.829352"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.478357"
                              y3="-2.447634"
                              z3="2.030659"/>
                        <atom elementType="H"
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                              x3="3.69274"
                              y3="-2.967954"
                              z3="-0.136653"/>
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                              id="a36"
                              x3="2.462153"
                              y3="-4.172179"
                              z3="0.251008"/>
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                              id="a37"
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                              y3="-1.842769"
                              z3="-1.731643"/>
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                              y3="-3.558195"
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                              y3="-2.795744"
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                              id="a40"
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                              y3="-4.013163"
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                              x3="-1.973299"
                              y3="-3.045072"
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                              x3="-1.851134"
                              y3="-1.645643"
                              z3="0.902759"/>
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                              x3="-2.245046"
                              y3="-1.108717"
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                              x3="-2.933038"
                              y3="-1.789532"
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                              x3="-1.233969"
                              y3="-0.422361"
                              z3="-2.147516"/>
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                              id="a46"
                              x3="-1.738222"
                              y3="0.359854"
                              z3="-2.734639"/>
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                              id="a47"
                              x3="-0.735764"
                              y3="-1.103549"
                              z3="-2.851369"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.086064"
                              y3="-0.025245"
                              z3="-0.532515"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.789369"
                              y3="-0.430431"
                              z3="0.210591"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.474687"
                              y3="0.739347"
                              z3="0.010513"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.65446"
                              y3="0.550761"
                              z3="-1.275811"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9382,1.5326,1.3297;1.09,1.6846,-1.4624;2.1246,1.6216,-1.1088;1.0239,1.741,-2.5527;.1611,2.5443,-.7517;.0067,2.4097,.6677;-1.047,3.0468,1.3478;-1.1292,2.9682,2.4324;-1.9793,3.7983,.6481;-2.7916,4.293,1.1837;-1.8703,3.917,-.7428;-2.6055,4.5037,-1.298;-.8354,3.297,-1.4217;-.7609,3.3894,-2.5076;.5228,1.057,2.6436;.4993,1.8616,3.3996;1.2374,.297,2.9899;-.4832,.6079,2.604;2.3142,2.0413,1.3939;2.5633,2.598,.4851;3.0211,1.2066,1.5097;2.4284,2.726,2.2514;-.1486,.1871,-.4048;.5248,-2.3214,1.1427;2.0398,-2.2164,1.048;-.102,-2.0474,-.1602;2.6074,-3.1175,-.0396;1.8952,-2.857,-1.3593;.3949,-2.9859,-1.1832;-1.5764,-2.0163,-.1028;.1463,-1.5813,1.8701;.206,-3.3044,1.5402;2.3102,-1.164,.8294;2.4784,-2.4476,2.0307;3.6927,-2.968,-.1367;2.4622,-4.1722,.251;2.1305,-1.8428,-1.7316;2.2306,-3.5582,-2.1377;-.1398,-2.7957,-2.1208;.1342,-4.0132,-.8604;-1.9733,-3.0451,-.1439;-1.8511,-1.6456,.9028;-2.245,-1.1087,-1.213;-2.933,-1.7895,-1.7409;-1.234,-.4224,-2.1475;-1.7382,.3599,-2.7346;-.7358,-1.1035,-2.8514;-3.0861,-.0252,-.5325;-3.7894,-.4304,.2106;-2.4747,.7393,.0105;-3.6545,.5508,-1.2758;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.937024"
                              y3="1.531057"
                              z3="1.328596"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.092912"
                              y3="1.681217"
                              z3="-1.463699"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127007"
                              y3="1.617487"
                              z3="-1.108848"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.028176"
                              y3="1.737132"
                              z3="-2.554114"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.164279"
                              y3="2.542788"
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                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.939025"
                              y3="1.525738"
                              z3="1.32164"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090056"
                              y3="1.677412"
                              z3="-1.47107"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124155"
                              y3="1.609389"
                              z3="-1.117114"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.024185"
                              y3="1.734212"
                              z3="-2.561359"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.165028"
                              y3="2.540586"
                              z3="-0.75972"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.011299"
                              y3="2.407105"
                              z3="0.65989"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.038029"
                              y3="3.050618"
                              z3="1.340818"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.119108"
                              y3="2.972686"
                              z3="2.425486"/>
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                              id="a9"
                              x3="-1.967957"
                              y3="3.805424"
                              z3="0.641611"/>
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                              id="a10"
                              x3="-2.776955"
                              y3="4.304818"
                              z3="1.177831"/>
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                              x3="-1.860884"
                              y3="3.921348"
                              z3="-0.749789"/>
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                              id="a12"
                              x3="-2.594707"
                              y3="4.50987"
                              z3="-1.304822"/>
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                              x3="-0.829507"
                              y3="3.296145"
                              z3="-1.429285"/>
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                              x3="-0.756121"
                              y3="3.386841"
                              z3="-2.515415"/>
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                              x3="0.519951"
                              y3="1.048999"
                              z3="2.633918"/>
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                              x3="0.502677"
                              y3="1.851042"
                              z3="3.392767"/>
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                              x3="1.228295"
                              y3="0.282073"
                              z3="2.977841"/>
                        <atom elementType="H"
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                              x3="-0.489814"
                              y3="0.608245"
                              z3="2.592603"/>
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                              x3="2.315949"
                              y3="2.030879"
                              z3="1.388956"/>
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                              id="a20"
                              x3="2.572296"
                              y3="2.577455"
                              z3="0.475992"/>
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                              id="a21"
                              x3="3.019317"
                              y3="1.195123"
                              z3="1.517356"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.42721"
                              y3="2.723694"
                              z3="2.240446"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.153005"
                              y3="0.184514"
                              z3="-0.413267"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.512988"
                              y3="-2.331231"
                              z3="1.144831"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.027591"
                              y3="-2.211935"
                              z3="1.063143"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.106318"
                              y3="-2.048006"
                              z3="-0.160115"/>
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                              id="a27"
                              x3="2.6120"
                              y3="-3.096743"
                              z3="-0.028965"/>
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                              id="a28"
                              x3="1.906355"
                              y3="-2.831386"
                              z3="-1.351289"/>
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                              id="a29"
                              x3="0.405797"
                              y3="-2.973964"
                              z3="-1.187531"/>
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                              x3="-1.582382"
                              y3="-2.032829"
                              z3="-0.111502"/>
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                              y3="-3.322586"
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                              x3="2.290394"
                              y3="-1.155154"
                              z3="0.857252"/>
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                              id="a34"
                              x3="2.460423"
                              y3="-2.449414"
                              z3="2.046866"/>
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                              id="a35"
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                              y3="-2.934265"
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                              id="a36"
                              x3="2.476546"
                              y3="-4.155697"
                              z3="0.250567"/>
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                              y3="-1.812538"
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                              y3="-4.005949"
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                              x3="-1.866825"
                              y3="-1.684984"
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                              x3="-2.255946"
                              y3="-1.111008"
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                              x3="-2.956757"
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                              y3="-0.425316"
                              z3="-2.148528"/>
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                              x3="-1.761679"
                              y3="0.359159"
                              z3="-2.728197"/>
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                              id="a47"
                              x3="-0.763677"
                              y3="-1.105529"
                              z3="-2.860188"/>
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                              id="a48"
                              x3="-3.08053"
                              y3="-0.024595"
                              z3="-0.50841"/>
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                              id="a49"
                              x3="-3.776527"
                              y3="-0.428471"
                              z3="0.242183"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.459432"
                              y3="0.73571"
                              z3="0.030126"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.65479"
                              y3="0.558162"
                              z3="-1.241908"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.936928"
                              y3="1.526999"
                              z3="1.324409"/>
                        <atom elementType="C"
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                              x3="1.095854"
                              y3="1.676129"
                              z3="-1.468109"/>
                        <atom elementType="H"
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                              x3="2.129228"
                              y3="1.608888"
                              z3="-1.111793"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032576"
                              y3="1.7321"
                              z3="-2.558637"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.169391"
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                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.931478"
                              y3="1.529728"
                              z3="1.330239"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.108603"
                              y3="1.671627"
                              z3="-1.461269"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.140498"
                              y3="1.607552"
                              z3="-1.099806"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.051194"
                              y3="1.725347"
                              z3="-2.552345"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.178406"
                              y3="2.539711"
                              z3="-0.760645"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.011698"
                              y3="2.411463"
                              z3="0.657676"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.041659"
                              y3="3.060382"
                              z3="1.327089"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.133052"
                              y3="2.985275"
                              z3="2.411149"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.962543"
                              y3="3.815963"
                              z3="0.616974"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.774818"
                              y3="4.319651"
                              z3="1.144184"/>
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                              id="a11"
                              x3="-1.842192"
                              y3="3.927588"
                              z3="-0.773687"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.569067"
                              y3="4.516576"
                              z3="-1.337264"/>
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                              id="a13"
                              x3="-0.806776"
                              y3="3.296815"
                              z3="-1.441696"/>
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                              id="a14"
                              x3="-0.723206"
                              y3="3.383524"
                              z3="-2.527401"/>
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                              id="a15"
                              x3="0.497798"
                              y3="1.052638"
                              z3="2.637698"/>
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                              id="a16"
                              x3="0.474779"
                              y3="1.853597"
                              z3="3.39756"/>
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                              x3="1.200515"
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                              z3="2.988045"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.512814"
                              y3="0.61472"
                              z3="2.585535"/>
                        <atom elementType="C"
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                              x3="2.307455"
                              y3="2.034627"
                              z3="1.411767"/>
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                              id="a20"
                              x3="2.577177"
                              y3="2.571111"
                              z3="0.496633"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.00812"
                              y3="1.199713"
                              z3="1.558989"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.407234"
                              y3="2.736328"
                              z3="2.257439"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.140581"
                              y3="0.183389"
                              z3="-0.409159"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.527503"
                              y3="-2.339951"
                              z3="1.142041"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.041127"
                              y3="-2.218146"
                              z3="1.04827"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.102141"
                              y3="-2.048854"
                              z3="-0.156305"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.616752"
                              y3="-3.09727"
                              z3="-0.053211"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.8985"
                              y3="-2.829076"
                              z3="-1.368286"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.399128"
                              y3="-2.971284"
                              z3="-1.192123"/>
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                              id="a30"
                              x3="-1.577429"
                              y3="-2.028982"
                              z3="-0.094093"/>
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                              id="a31"
                              x3="0.139786"
                              y3="-1.619258"
                              z3="1.883398"/>
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                              id="a32"
                              x3="0.219771"
                              y3="-3.335327"
                              z3="1.516449"/>
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                              id="a33"
                              x3="2.301316"
                              y3="-1.159942"
                              z3="0.845773"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.48283"
                              y3="-2.460156"
                              z3="2.026916"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.699675"
                              y3="-2.931651"
                              z3="-0.15155"/>
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                              id="a36"
                              x3="2.486823"
                              y3="-4.157597"
                              z3="0.223746"/>
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                              id="a37"
                              x3="2.125924"
                              y3="-1.80962"
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                              id="a38"
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                              y3="-3.519851"
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                              id="a39"
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                              y3="-2.771647"
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                              id="a40"
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                              y3="-4.004285"
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                              id="a41"
                              x3="-1.964025"
                              y3="-3.061552"
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                              id="a42"
                              x3="-1.849011"
                              y3="-1.667932"
                              z3="0.91549"/>
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                              x3="-2.259975"
                              y3="-1.117277"
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                              id="a44"
                              x3="-2.949897"
                              y3="-1.794926"
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                              x3="-1.26434"
                              y3="-0.414996"
                              z3="-2.131679"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.783114"
                              y3="0.369003"
                              z3="-2.703646"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.77355"
                              y3="-1.085832"
                              z3="-2.851057"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.098572"
                              y3="-0.043014"
                              z3="-0.492064"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.787126"
                              y3="-0.455806"
                              z3="0.260639"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.481436"
                              y3="0.722665"
                              z3="0.042166"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.682876"
                              y3="0.531869"
                              z3="-1.223839"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9315,1.5297,1.3302;1.1086,1.6716,-1.4613;2.1405,1.6076,-1.0998;1.0512,1.7253,-2.5523;.1784,2.5397,-.7606;.0117,2.4115,.6577;-1.0417,3.0604,1.3271;-1.1331,2.9853,2.4111;-1.9625,3.816,.617;-2.7748,4.3197,1.1442;-1.8422,3.9276,-.7737;-2.5691,4.5166,-1.3373;-.8068,3.2968,-1.4417;-.7232,3.3835,-2.5274;.4978,1.0526,2.6377;.4748,1.8536,3.3976;1.2005,.2834,2.988;-.5128,.6147,2.5855;2.3075,2.0346,1.4118;2.5772,2.5711,.4966;3.0081,1.1997,1.559;2.4072,2.7363,2.2574;-.1406,.1834,-.4092;.5275,-2.34,1.142;2.0411,-2.2181,1.0483;-.1021,-2.0489,-.1563;2.6168,-3.0973,-.0532;1.8985,-2.8291,-1.3683;.3991,-2.9713,-1.1921;-1.5774,-2.029,-.0941;.1398,-1.6193,1.8834;.2198,-3.3353,1.5164;2.3013,-1.1599,.8458;2.4828,-2.4602,2.0269;3.6997,-2.9317,-.1515;2.4868,-4.1576,.2237;2.1259,-1.8096,-1.7317;2.238,-3.5199,-2.1542;-.1373,-2.7716,-2.1268;.1454,-4.0043,-.8829;-1.964,-3.0616,-.1395;-1.849,-1.6679,.9155;-2.26,-1.1173,-1.1901;-2.9499,-1.7949,-1.7196;-1.2643,-.415,-2.1317;-1.7831,.369,-2.7036;-.7735,-1.0858,-2.8511;-3.0986,-.043,-.4921;-3.7871,-.4558,.2606;-2.4814,.7227,.0422;-3.6829,.5319,-1.2238;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.928402"
                              y3="1.530958"
                              z3="1.333155"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.115109"
                              y3="1.669113"
                              z3="-1.457594"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.146255"
                              y3="1.606911"
                              z3="-1.093489"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.060777"
                              y3="1.721712"
                              z3="-2.548943"/>
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                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.929569"
                              y3="1.525624"
                              z3="1.326729"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.112038"
                              y3="1.664625"
                              z3="-1.464776"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.143239"
                              y3="1.598469"
                              z3="-1.10158"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.056582"
                              y3="1.717875"
                              z3="-2.556023"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.183312"
                              y3="2.536277"
                              z3="-0.766197"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.014085"
                              y3="2.410245"
                              z3="0.651891"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.037118"
                              y3="3.064916"
                              z3="1.319128"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.130135"
                              y3="2.991238"
                              z3="2.403156"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.954016"
                              y3="3.823146"
                              z3="0.606836"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.76467"
                              y3="4.331216"
                              z3="1.132347"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.831801"
                              y3="3.931869"
                              z3="-0.783926"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.555839"
                              y3="4.522567"
                              z3="-1.349348"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.798096"
                              y3="3.296017"
                              z3="-1.449683"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.712856"
                              y3="3.380643"
                              z3="-2.535422"/>
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                              id="a15"
                              x3="0.490487"
                              y3="1.048313"
                              z3="2.632362"/>
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                              id="a16"
                              x3="0.469752"
                              y3="1.847863"
                              z3="3.393783"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.188369"
                              y3="0.274754"
                              z3="2.982978"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.522319"
                              y3="0.615825"
                              z3="2.576935"/>
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                              id="a19"
                              x3="2.306052"
                              y3="2.02787"
                              z3="1.412831"/>
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                              id="a20"
                              x3="2.582672"
                              y3="2.556662"
                              z3="0.495245"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.003703"
                              y3="1.19235"
                              z3="1.570546"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.402484"
                              y3="2.73558"
                              z3="2.253905"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.141035"
                              y3="0.180335"
                              z3="-0.413607"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.522226"
                              y3="-2.34804"
                              z3="1.142243"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.035285"
                              y3="-2.215507"
                              z3="1.054863"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.104772"
                              y3="-2.050463"
                              z3="-0.156138"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.620807"
                              y3="-3.082586"
                              z3="-0.050981"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.904614"
                              y3="-2.810979"
                              z3="-1.366512"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.405472"
                              y3="-2.96335"
                              z3="-1.196377"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.5810"
                              y3="-2.041548"
                              z3="-0.097809"/>
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                              id="a31"
                              x3="0.126378"
                              y3="-1.636874"
                              z3="1.888306"/>
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                              id="a32"
                              x3="0.220204"
                              y3="-3.349232"
                              z3="1.505521"/>
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                              id="a33"
                              x3="2.289317"
                              y3="-1.154152"
                              z3="0.861147"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.475123"
                              y3="-2.461836"
                              z3="2.033272"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.70267"
                              y3="-2.907693"
                              z3="-0.145063"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.498536"
                              y3="-4.145802"
                              z3="0.218237"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.12734"
                              y3="-1.78811"
                              z3="-1.723523"/>
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                              id="a38"
                              x3="2.250823"
                              y3="-3.494963"
                              z3="-2.15547"/>
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                              id="a39"
                              x3="-0.128642"
                              y3="-2.760469"
                              z3="-2.13166"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.156679"
                              y3="-3.999826"
                              z3="-0.89493"/>
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                              id="a41"
                              x3="-1.957504"
                              y3="-3.077066"
                              z3="-0.157864"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.857596"
                              y3="-1.696563"
                              z3="0.915618"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.268392"
                              y3="-1.119558"
                              z3="-1.1810"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.96703"
                              y3="-1.790151"
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                              id="a45"
                              x3="-1.278725"
                              y3="-0.415775"
                              z3="-2.128725"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.802016"
                              y3="0.369966"
                              z3="-2.69429"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.795179"
                              y3="-1.085061"
                              z3="-2.854524"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.095454"
                              y3="-0.044495"
                              z3="-0.469897"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.777791"
                              y3="-0.457353"
                              z3="0.288375"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.470879"
                              y3="0.717852"
                              z3="0.060696"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.684957"
                              y3="0.535354"
                              z3="-1.193568"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9296,1.5256,1.3267;1.112,1.6646,-1.4648;2.1432,1.5985,-1.1016;1.0566,1.7179,-2.556;.1833,2.5363,-.7662;.0141,2.4102,.6519;-1.0371,3.0649,1.3191;-1.1301,2.9912,2.4032;-1.954,3.8231,.6068;-2.7647,4.3312,1.1323;-1.8318,3.9319,-.7839;-2.5558,4.5226,-1.3493;-.7981,3.296,-1.4497;-.7129,3.3806,-2.5354;.4905,1.0483,2.6324;.4698,1.8479,3.3938;1.1884,.2748,2.983;-.5223,.6158,2.5769;2.3061,2.0279,1.4128;2.5827,2.5567,.4952;3.0037,1.1924,1.5705;2.4025,2.7356,2.2539;-.141,.1803,-.4136;.5222,-2.348,1.1422;2.0353,-2.2155,1.0549;-.1048,-2.0505,-.1561;2.6208,-3.0826,-.051;1.9046,-2.811,-1.3665;.4055,-2.9634,-1.1964;-1.581,-2.0415,-.0978;.1264,-1.6369,1.8883;.2202,-3.3492,1.5055;2.2893,-1.1542,.8611;2.4751,-2.4618,2.0333;3.7027,-2.9077,-.1451;2.4985,-4.1458,.2182;2.1273,-1.7881,-1.7235;2.2508,-3.495,-2.1555;-.1286,-2.7605,-2.1317;.1567,-3.9998,-.8949;-1.9575,-3.0771,-.1579;-1.8576,-1.6966,.9156;-2.2684,-1.1196,-1.181;-2.967,-1.7902,-1.7081;-1.2787,-.4158,-2.1287;-1.802,.37,-2.6943;-.7952,-1.0851,-2.8545;-3.0955,-.0445,-.4699;-3.7778,-.4574,.2884;-2.4709,.7179,.0607;-3.685,.5354,-1.1936;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926509"
                              y3="1.527581"
                              z3="1.330206"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.117376"
                              y3="1.663473"
                              z3="-1.45877"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.147818"
                              y3="1.600534"
                              z3="-1.092652"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.930275"
                              y3="1.522226"
                              z3="1.322464"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111839"
                              y3="1.660703"
                              z3="-1.467576"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.142648"
                              y3="1.592461"
                              z3="-1.10362"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057143"
                              y3="1.71389"
                              z3="-2.55889"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.185225"
                              y3="2.534496"
                              z3="-0.769161"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.015963"
                              y3="2.409161"
                              z3="0.648479"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.03328"
                              y3="3.067233"
                              z3="1.31564"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.12618"
                              y3="2.993958"
                              z3="2.399711"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.948446"
                              y3="3.82747"
                              z3="0.603433"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.757512"
                              y3="4.338015"
                              z3="1.128997"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.826441"
                              y3="3.935082"
                              z3="-0.787356"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.5492"
                              y3="4.52714"
                              z3="-1.352984"/>
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                              id="a13"
                              x3="-0.79447"
                              y3="3.296325"
                              z3="-1.452848"/>
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                              id="a14"
                              x3="-0.709185"
                              y3="3.380149"
                              z3="-2.538647"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.490135"
                              y3="1.044108"
                              z3="2.627474"/>
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                              id="a16"
                              x3="0.472397"
                              y3="1.842327"
                              z3="3.390377"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.185435"
                              y3="0.267504"
                              z3="2.976503"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.524225"
                              y3="0.615283"
                              z3="2.57163"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.307201"
                              y3="2.022804"
                              z3="1.409099"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.586672"
                              y3="2.546602"
                              z3="0.489489"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.003134"
                              y3="1.186916"
                              z3="1.572351"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.402976"
                              y3="2.734372"
                              z3="2.24701"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.144214"
                              y3="0.179117"
                              z3="-0.41698"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.516056"
                              y3="-2.353388"
                              z3="1.143793"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.028819"
                              y3="-2.213396"
                              z3="1.062097"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.107854"
                              y3="-2.050717"
                              z3="-0.154685"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.622397"
                              y3="-3.071653"
                              z3="-0.046229"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.908742"
                              y3="-2.79739"
                              z3="-1.362463"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.409798"
                              y3="-2.956848"
                              z3="-1.197585"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.584447"
                              y3="-2.049432"
                              z3="-0.100694"/>
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                              x3="0.113933"
                              y3="-1.649354"
                              z3="1.893107"/>
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                              id="a32"
                              x3="0.217822"
                              y3="-3.35875"
                              z3="1.498557"/>
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                              id="a33"
                              x3="2.278608"
                              y3="-1.149882"
                              z3="0.87488"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.466463"
                              y3="-2.462983"
                              z3="2.040665"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.703524"
                              y3="-2.890164"
                              z3="-0.136363"/>
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                              id="a36"
                              x3="2.505451"
                              y3="-4.136887"
                              z3="0.217289"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.128365"
                              y3="-1.772116"
                              z3="-1.71471"/>
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                              id="a38"
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                              id="a39"
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                              id="a40"
                              x3="0.164442"
                              y3="-3.995725"
                              z3="-0.901693"/>
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                              id="a41"
                              x3="-1.954245"
                              y3="-3.086762"
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                              id="a42"
                              x3="-1.865641"
                              y3="-1.714176"
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                              x3="-2.273348"
                              y3="-1.122131"
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                              x3="-2.976378"
                              y3="-1.789099"
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                              x3="-1.286584"
                              y3="-0.416307"
                              z3="-2.129382"/>
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                              id="a46"
                              x3="-1.812325"
                              y3="0.370562"
                              z3="-2.691208"/>
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                              id="a47"
                              x3="-0.80673"
                              y3="-1.083674"
                              z3="-2.859442"/>
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                              id="a48"
                              x3="-3.092636"
                              y3="-0.047049"
                              z3="-0.459407"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.771073"
                              y3="-0.46046"
                              z3="0.302035"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.464144"
                              y3="0.713772"
                              z3="0.068869"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.685104"
                              y3="0.534927"
                              z3="-1.178958"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.931722"
                              y3="1.519651"
                              z3="1.318691"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.109107"
                              y3="1.659239"
                              z3="-1.471807"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.140087"
                              y3="1.588581"
                              z3="-1.108868"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.929,1.5207,1.3218;1.1153,1.6575,-1.4686;2.1455,1.5876,-1.1034;1.062,1.7105,-2.5601;.1894,2.5336,-.7716;.0179,2.4092,.6458;-1.0307,3.07,1.3112;-1.1253,2.9972,2.3952;-1.9432,3.8319,.5974;-2.7518,4.3446,1.1216;-1.8191,3.9386,-.7933;-2.5398,4.5318,-1.3602;-.7876,3.2972,-1.457;-.7007,3.3802,-2.5428;.4847,1.0427,2.6255;.4674,1.8403,3.3891;1.177,.2639,2.9754;-.5308,.6168,2.567;2.3063,2.0193,1.412;2.5906,2.5385,.4913;3,1.1829,1.5818;2.3998,2.7344,2.2473;-.1441,.1788,-.4188;.516,-2.3575,1.1441;2.0284,-2.2128,1.0636;-.1082,-2.0505,-.1534;2.6247,-3.065,-.048;1.9101,-2.7887,-1.3633;.4115,-2.9523,-1.1992;-1.585,-2.053,-.0991;.1111,-1.6588,1.8968;.2208,-3.3659,1.4924;2.2753,-1.1479,.8809;2.4664,-2.4653,2.0413;3.7052,-2.8793,-.1377;2.5117,-4.1316,.2116;2.1274,-1.7619,-1.7128;2.2633,-3.4646,-2.1562;-.1206,-2.7455,-2.1347;.1684,-3.9926,-.9066;-1.9517,-3.0914,-.1709;-1.8664,-1.7208,.917;-2.2774,-1.125,-1.1724;-2.9807,-1.7919,-1.6981;-1.2945,-.4163,-2.1262;-1.8237,.3708,-2.6846;-.8168,-1.0816,-2.8596;-3.0964,-.0518,-.4512;-3.7714,-.4666,.3125;-2.4669,.7097,.075;-3.6924,.5297,-1.1682;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.925707"
                              y3="1.521926"
                              z3="1.325097"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.121848"
                              y3="1.65505"
                              z3="-1.464801"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.151406"
                              y3="1.587048"
                              z3="-1.097025"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.071628"
                              y3="1.707024"
                              z3="-2.556479"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.194009"
                              y3="2.532877"
                              z3="-0.771797"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.017504"
                              y3="2.410485"
                              z3="0.645079"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.032644"
                              y3="3.073245"
                              z3="1.306111"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.131197"
                              y3="3.001564"
                              z3="2.389796"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.941559"
                              y3="3.835515"
                              z3="0.588194"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.751427"
                              y3="4.349715"
                              z3="1.108957"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.812262"
                              y3="3.940684"
                              z3="-0.802134"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.530218"
                              y3="4.534257"
                              z3="-1.372255"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.779311"
                              y3="3.297241"
                              z3="-1.4615"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.688439"
                              y3="3.378898"
                              z3="-2.547004"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.476368"
                              y3="1.044248"
                              z3="2.627193"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.45678"
                              y3="1.841783"
                              z3="3.390773"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.166998"
                              y3="0.26501"
                              z3="2.979681"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.539153"
                              y3="0.618924"
                              z3="2.565034"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.302676"
                              y3="2.020451"
                              z3="1.420048"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.591127"
                              y3="2.536979"
                              z3="0.499071"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.995413"
                              y3="1.184333"
                              z3="1.595248"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.392684"
                              y3="2.737757"
                              z3="2.25372"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.139086"
                              y3="0.177662"
                              z3="-0.417045"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.521099"
                              y3="-2.360189"
                              z3="1.14268"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.033066"
                              y3="-2.21435"
                              z3="1.057758"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.106977"
                              y3="-2.051513"
                              z3="-0.152569"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.626368"
                              y3="-3.064866"
                              z3="-0.05679"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.907337"
                              y3="-2.788068"
                              z3="-1.369659"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.409179"
                              y3="-2.952146"
                              z3="-1.201047"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.583578"
                              y3="-2.052845"
                              z3="-0.093707"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.117599"
                              y3="-1.663204"
                              z3="1.897692"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.227637"
                              y3="-3.369663"
                              z3="1.489632"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.278829"
                              y3="-1.148948"
                              z3="0.875719"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.474416"
                              y3="-2.467689"
                              z3="2.033686"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.706358"
                              y3="-2.87811"
                              z3="-0.149907"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.515162"
                              y3="-4.131799"
                              z3="0.202287"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.123302"
                              y3="-1.761024"
                              z3="-1.719282"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.258308"
                              y3="-3.463377"
                              z3="-2.163978"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.125809"
                              y3="-2.744016"
                              z3="-2.134661"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.16699"
                              y3="-3.992853"
                              z3="-0.909096"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.951655"
                              y3="-3.090991"
                              z3="-0.161251"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.860894"
                              y3="-1.717699"
                              z3="0.922549"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.278892"
                              y3="-1.126686"
                              z3="-1.166619"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-2.979687"
                              y3="-1.794684"
                              z3="-1.694188"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.298473"
                              y3="-0.412756"
                              z3="-2.119842"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.830221"
                              y3="0.374244"
                              z3="-2.675782"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.820274"
                              y3="-1.075259"
                              z3="-2.855652"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.101288"
                              y3="-0.057174"
                              z3="-0.443851"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.774226"
                              y3="-0.47489"
                              z3="0.320147"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.472418"
                              y3="0.705028"
                              z3="0.081495"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.70011"
                              y3="0.522849"
                              z3="-1.159724"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9257,1.5219,1.3251;1.1218,1.655,-1.4648;2.1514,1.587,-1.097;1.0716,1.707,-2.5565;.194,2.5329,-.7718;.0175,2.4105,.6451;-1.0326,3.0732,1.3061;-1.1312,3.0016,2.3898;-1.9416,3.8355,.5882;-2.7514,4.3497,1.109;-1.8123,3.9407,-.8021;-2.5302,4.5343,-1.3723;-.7793,3.2972,-1.4615;-.6884,3.3789,-2.547;.4764,1.0442,2.6272;.4568,1.8418,3.3908;1.167,.265,2.9797;-.5392,.6189,2.565;2.3027,2.0205,1.42;2.5911,2.537,.4991;2.9954,1.1843,1.5952;2.3927,2.7378,2.2537;-.1391,.1777,-.417;.5211,-2.3602,1.1427;2.0331,-2.2144,1.0578;-.107,-2.0515,-.1526;2.6264,-3.0649,-.0568;1.9073,-2.7881,-1.3697;.4092,-2.9521,-1.201;-1.5836,-2.0528,-.0937;.1176,-1.6632,1.8977;.2276,-3.3697,1.4896;2.2788,-1.1489,.8757;2.4744,-2.4677,2.0337;3.7064,-2.8781,-.1499;2.5152,-4.1318,.2023;2.1233,-1.761,-1.7193;2.2583,-3.4634,-2.164;-.1258,-2.744,-2.1347;.167,-3.9929,-.9091;-1.9517,-3.091,-.1613;-1.8609,-1.7177,.9225;-2.2789,-1.1267,-1.1666;-2.9797,-1.7947,-1.6942;-1.2985,-.4128,-2.1198;-1.8302,.3742,-2.6758;-.8203,-1.0753,-2.8557;-3.1013,-.0572,-.4439;-3.7742,-.4749,.3201;-2.4724,.705,.0815;-3.7001,.5228,-1.1597;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926202"
                              y3="1.5192"
                              z3="1.321954"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.120063"
                              y3="1.653018"
                              z3="-1.468492"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.149682"
                              y3="1.583006"
                              z3="-1.101294"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.924537"
                              y3="1.518064"
                              z3="1.321722"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.123423"
                              y3="1.64974"
                              z3="-1.467788"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.152517"
                              y3="1.57963"
                              z3="-1.099015"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.074386"
                              y3="1.701788"
                              z3="-2.559552"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.197231"
                              y3="2.530181"
                              z3="-0.775886"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.019166"
                              y3="2.409135"
                              z3="0.640685"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.02906"
                              y3="3.076277"
                              z3="1.300421"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.128611"
                              y3="3.00558"
                              z3="2.384082"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.934905"
                              y3="3.840935"
                              z3="0.581267"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.743298"
                              y3="4.358452"
                              z3="1.101043"/>
                        <atom elementType="C"
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                              x3="-1.804455"
                              y3="3.944271"
                              z3="-0.809113"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.520155"
                              y3="4.539519"
                              z3="-1.380318"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.773111"
                              y3="3.296937"
                              z3="-1.467094"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.681094"
                              y3="3.377333"
                              z3="-2.552597"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.471934"
                              y3="1.040562"
                              z3="2.622804"/>
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                              id="a16"
                              x3="0.454433"
                              y3="1.837242"
                              z3="3.387331"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.159183"
                              y3="0.258314"
                              z3="2.975242"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.545135"
                              y3="0.619195"
                              z3="2.558896"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.302091"
                              y3="2.014214"
                              z3="1.419077"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.594953"
                              y3="2.525393"
                              z3="0.496483"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.992389"
                              y3="1.177504"
                              z3="1.600941"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.390692"
                              y3="2.735461"
                              z3="2.24951"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.140648"
                              y3="0.175286"
                              z3="-0.420942"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.51581"
                              y3="-2.366152"
                              z3="1.142986"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.027158"
                              y3="-2.211301"
                              z3="1.063846"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.109927"
                              y3="-2.052924"
                              z3="-0.152524"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.628911"
                              y3="-3.052172"
                              z3="-0.053531"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.912032"
                              y3="-2.772949"
                              z3="-1.3671"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.414179"
                              y3="-2.945762"
                              z3="-1.204008"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.586947"
                              y3="-2.063736"
                              z3="-0.097819"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.105421"
                              y3="-1.676835"
                              z3="1.901181"/>
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                              id="a32"
                              x3="0.227444"
                              y3="-3.379971"
                              z3="1.481323"/>
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                              id="a33"
                              x3="2.267598"
                              y3="-1.143556"
                              z3="0.888574"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.466817"
                              y3="-2.467629"
                              z3="2.039759"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.707949"
                              y3="-2.858025"
                              z3="-0.142599"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.523805"
                              y3="-4.121166"
                              z3="0.199484"/>
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                              id="a37"
                              x3="2.123911"
                              y3="-1.743177"
                              z3="-1.711491"/>
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                              id="a38"
                              x3="2.268921"
                              y3="-3.442542"
                              z3="-2.163623"/>
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                              y3="-2.735568"
                              z3="-2.138267"/>
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                              id="a40"
                              x3="0.176456"
                              y3="-3.989161"
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                              id="a41"
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                              y3="-3.103984"
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                              id="a42"
                              x3="-1.869155"
                              y3="-1.742699"
                              z3="0.921318"/>
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                              id="a43"
                              x3="-2.285268"
                              y3="-1.128842"
                              z3="-1.160016"/>
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                              x3="-2.993715"
                              y3="-1.790795"
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                              x3="-1.308833"
                              y3="-0.414157"
                              z3="-2.118637"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.843485"
                              y3="0.374238"
                              z3="-2.669935"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.836436"
                              y3="-1.075719"
                              z3="-2.859081"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.097114"
                              y3="-0.058171"
                              z3="-0.426783"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.765398"
                              y3="-0.475598"
                              z3="0.341413"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.462118"
                              y3="0.700983"
                              z3="0.095888"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.699388"
                              y3="0.526358"
                              z3="-1.136089"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.92579"
                              y3="1.515628"
                              z3="1.318098"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.120666"
                              y3="1.648222"
                              z3="-1.471952"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.149949"
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                              y3="0.537467"
                              z3="-1.121594"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.92923"
                              y3="1.510742"
                              z3="1.310317"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.113975"
                              y3="1.646141"
                              z3="-1.480805"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.143761"
                              y3="1.568936"
                              z3="-1.115618"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.060739"
                              y3="1.700027"
                              z3="-2.572218"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.194299"
                              y3="2.527708"
                              z3="-0.782692"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.023432"
                              y3="2.405088"
                              z3="0.634757"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.018955"
                              y3="3.075016"
                              z3="1.301079"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.11225"
                              y3="3.003587"
                              z3="2.385251"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.927148"
                              y3="3.84242"
                              z3="0.587973"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.73092"
                              y3="4.36191"
                              z3="1.112911"/>
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                              x3="-1.805004"
                              y3="3.945776"
                              z3="-0.803209"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.522835"
                              y3="4.542787"
                              z3="-1.369894"/>
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                              id="a13"
                              x3="-0.778992"
                              y3="3.296644"
                              z3="-1.467681"/>
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                              id="a14"
                              x3="-0.693158"
                              y3="3.377668"
                              z3="-2.553654"/>
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                              x3="0.480535"
                              y3="1.032974"
                              z3="2.612667"/>
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                              x3="0.470562"
                              y3="1.828336"
                              z3="3.37871"/>
                        <atom elementType="H"
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                              x3="1.165422"
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                              z3="2.960494"/>
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                              x3="-0.538906"
                              y3="0.61686"
                              z3="2.55267"/>
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                              x3="2.308213"
                              y3="2.003563"
                              z3="1.402944"/>
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                              id="a20"
                              x3="2.600474"
                              y3="2.510921"
                              z3="0.478026"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.996576"
                              y3="1.165483"
                              z3="1.585847"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.400755"
                              y3="2.727103"
                              z3="2.230958"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.152168"
                              y3="0.174568"
                              z3="-0.430361"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.499054"
                              y3="-2.371171"
                              z3="1.146456"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.010113"
                              y3="-2.206338"
                              z3="1.085149"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.115565"
                              y3="-2.05229"
                              z3="-0.153282"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.629971"
                              y3="-3.0345"
                              z3="-0.031799"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.925193"
                              y3="-2.750179"
                              z3="-1.350766"/>
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                              id="a29"
                              x3="0.426946"
                              y3="-2.934514"
                              z3="-1.204999"/>
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                              id="a30"
                              x3="-1.593927"
                              y3="-2.079765"
                              z3="-0.113782"/>
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                              y3="-1.691016"
                              z3="1.905647"/>
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                              id="a32"
                              x3="0.21376"
                              y3="-3.389919"
                              z3="1.472419"/>
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                              id="a33"
                              x3="2.24549"
                              y3="-1.135941"
                              z3="0.920448"/>
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                              id="a34"
                              x3="2.440419"
                              y3="-2.467471"
                              z3="2.063965"/>
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                              x3="3.708458"
                              y3="-2.831818"
                              z3="-0.107725"/>
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                              id="a36"
                              x3="2.529965"
                              y3="-4.106184"
                              z3="0.211664"/>
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                              id="a37"
                              x3="2.134028"
                              y3="-1.716541"
                              z3="-1.685601"/>
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                              y3="-3.411383"
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                              y3="-2.722169"
                              z3="-2.143657"/>
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                              id="a40"
                              x3="0.193819"
                              y3="-3.981441"
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                              x3="-1.937736"
                              y3="-3.122535"
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                              id="a42"
                              x3="-1.890896"
                              y3="-1.786075"
                              z3="0.90884"/>
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                              x3="-2.292663"
                              y3="-1.128705"
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                              id="a44"
                              x3="-3.015671"
                              y3="-1.780642"
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                              x3="-1.319433"
                              y3="-0.422571"
                              z3="-2.127627"/>
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                              id="a46"
                              x3="-1.854596"
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                              z3="-2.676079"/>
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                              id="a47"
                              x3="-0.857002"
                              y3="-1.087886"
                              z3="-2.870735"/>
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                              id="a48"
                              x3="-3.084425"
                              y3="-0.050553"
                              z3="-0.415024"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.748896"
                              y3="-0.462846"
                              z3="0.359116"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.439883"
                              y3="0.703498"
                              z3="0.104505"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.687638"
                              y3="0.542354"
                              z3="-1.116576"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.932082"
                              y3="1.508317"
                              z3="1.305966"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.109565"
                              y3="1.646072"
                              z3="-1.485721"/>
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                              x3="-3.68467"
                              y3="0.545946"
                              z3="-1.122104"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.933217"
                              y3="1.507223"
                              z3="1.305272"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.11046"
                              y3="1.645707"
                              z3="-1.486961"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.140331"
                              y3="1.56281"
                              z3="-1.123442"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.055247"
                              y3="1.70121"
                              z3="-2.578161"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.195089"
                              y3="2.52828"
                              z3="-0.784974"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.027633"
                              y3="2.403664"
                              z3="0.632837"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.012142"
                              y3="3.074221"
                              z3="1.302774"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.102572"
                              y3="3.001328"
                              z3="2.387095"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.921398"
                              y3="3.843631"
                              z3="0.593264"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.72304"
                              y3="4.363463"
                              z3="1.121108"/>
                        <atom elementType="C"
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                              x3="-1.802935"
                              y3="3.948566"
                              z3="-0.798122"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.521676"
                              y3="4.547012"
                              z3="-1.362133"/>
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                              id="a13"
                              x3="-0.779477"
                              y3="3.299156"
                              z3="-1.466224"/>
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                              id="a14"
                              x3="-0.696581"
                              y3="3.381485"
                              z3="-2.55233"/>
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                              id="a15"
                              x3="0.486093"
                              y3="1.028823"
                              z3="2.607906"/>
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                              x3="0.480226"
                              y3="1.823056"
                              z3="3.375177"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.169228"
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                              z3="2.953074"/>
                        <atom elementType="H"
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                              x3="-0.534776"
                              y3="0.615988"
                              z3="2.549516"/>
                        <atom elementType="C"
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                              x3="2.312961"
                              y3="1.99801"
                              z3="1.396022"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.606083"
                              y3="2.501675"
                              z3="0.469341"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.99975"
                              y3="1.159226"
                              z3="1.581538"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.407006"
                              y3="2.724064"
                              z3="2.221671"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.1593"
                              y3="0.177237"
                              z3="-0.435279"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.493346"
                              y3="-2.373014"
                              z3="1.149618"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.004123"
                              y3="-2.203963"
                              z3="1.094968"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.117407"
                              y3="-2.049238"
                              z3="-0.150887"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.63043"
                              y3="-3.025848"
                              z3="-0.023077"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.929136"
                              y3="-2.739168"
                              z3="-1.343401"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.430816"
                              y3="-2.927482"
                              z3="-1.20328"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.596129"
                              y3="-2.081942"
                              z3="-0.116034"/>
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                              x3="0.064692"
                              y3="-1.698988"
                              z3="1.911049"/>
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                              id="a32"
                              x3="0.210214"
                              y3="-3.395056"
                              z3="1.467058"/>
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                              id="a33"
                              x3="2.237183"
                              y3="-1.132378"
                              z3="0.935697"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.431274"
                              y3="-2.468478"
                              z3="2.074265"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.708444"
                              y3="-2.819085"
                              z3="-0.094761"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.53346"
                              y3="-4.098803"
                              z3="0.215955"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.136703"
                              y3="-1.704103"
                              z3="-1.674674"/>
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                              id="a38"
                              x3="2.302928"
                              y3="-3.397167"
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                              id="a39"
                              x3="-0.090384"
                              y3="-2.714076"
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                              id="a40"
                              x3="0.199262"
                              y3="-3.975649"
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                              id="a41"
                              x3="-1.935144"
                              y3="-3.126089"
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                              id="a42"
                              x3="-1.896917"
                              y3="-1.790557"
                              z3="0.906072"/>
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                              x3="-2.295983"
                              y3="-1.132346"
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                              id="a44"
                              x3="-3.018129"
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                              x3="-1.32467"
                              y3="-0.4265"
                              z3="-2.131605"/>
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                              id="a46"
                              x3="-1.861807"
                              y3="0.36327"
                              z3="-2.679034"/>
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                              id="a47"
                              x3="-0.863678"
                              y3="-1.091423"
                              z3="-2.875844"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.089151"
                              y3="-0.054227"
                              z3="-0.418919"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.752011"
                              y3="-0.466242"
                              z3="0.356723"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.44585"
                              y3="0.702294"
                              z3="0.098802"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.694183"
                              y3="0.536315"
                              z3="-1.12091"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.929736"
                              y3="1.508544"
                              z3="1.308979"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.117133"
                              y3="1.643211"
                              z3="-1.482636"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.927342"
                              y3="1.506938"
                              z3="1.308855"/>
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                              x3="1.120795"
                              y3="1.639581"
                              z3="-1.481788"/>
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                              x3="2.149368"
                              y3="1.55876"
                              z3="-1.113809"/>
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                              x3="1.070859"
                              y3="1.693681"
                              z3="-2.57342"/>
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                              x3="0.202964"
                              y3="2.525752"
                              z3="-0.786512"/>
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                              x3="0.027098"
                              y3="2.404691"
                              z3="0.630141"/>
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                              id="a7"
                              x3="-1.0142"
                              y3="3.080134"
                              z3="1.292703"/>
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                              id="a8"
                              x3="-1.111285"
                              y3="3.009484"
                              z3="2.376599"/>
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                              x3="-1.916479"
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                              z3="0.576308"/>
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                              z3="1.098385"/>
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                              x3="-2.502645"
                              y3="4.553168"
                              z3="-1.383941"/>
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                              x3="-0.764321"
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                              z3="-1.475174"/>
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                              x3="-0.674596"
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                              z3="-2.560918"/>
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                              z3="2.544396"/>
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                              z3="1.407309"/>
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                              y3="2.494674"
                              z3="0.480135"/>
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                              x3="2.9912"
                              y3="1.157646"
                              z3="1.602354"/>
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                              id="a22"
                              x3="2.395845"
                              y3="2.726593"
                              z3="2.229847"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.152767"
                              y3="0.173878"
                              z3="-0.434261"/>
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                              id="a24"
                              x3="0.498349"
                              y3="-2.379268"
                              z3="1.147305"/>
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                              x3="2.008223"
                              y3="-2.203831"
                              z3="1.088343"/>
                        <atom elementType="N"
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                              x3="-0.117408"
                              y3="-2.05204"
                              z3="-0.15007"/>
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                              x3="2.633844"
                              y3="-3.0193"
                              z3="-0.034859"/>
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                              x3="1.926696"
                              y3="-2.731629"
                              z3="-1.351918"/>
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                              y3="-2.92521"
                              z3="-1.20745"/>
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                              y3="-2.470139"
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                              y3="-2.807606"
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                              y3="-4.093414"
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                              y3="-1.083543"
                              z3="-2.871871"/>
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                              y3="-0.061592"
                              z3="-0.399715"/>
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                              id="a49"
                              x3="-3.750876"
                              y3="-0.476959"
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                              id="a50"
                              x3="-2.447017"
                              y3="0.693988"
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                              id="a51"
                              x3="-3.702972"
                              y3="0.529825"
                              z3="-1.096616"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.930182"
                              y3="1.504337"
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                              y3="1.639609"
                              z3="-1.486657"/>
                        <atom elementType="H"
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                              z3="-1.095279"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.935609"
                              y3="1.499402"
                              z3="1.296118"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.107016"
                              y3="1.639655"
                              z3="-1.496493"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.136653"
                              y3="1.549423"
                              z3="-1.134113"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.050616"
                              y3="1.696899"
                              z3="-2.587542"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.197615"
                              y3="2.52559"
                              z3="-0.791581"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.032456"
                              y3="2.400469"
                              z3="0.626333"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.002425"
                              y3="3.076212"
                              z3="1.298853"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.090619"
                              y3="3.00317"
                              z3="2.383344"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.909775"
                              y3="3.850044"
                              z3="0.59187"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.70755"
                              y3="4.373671"
                              z3="1.121818"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.794351"
                              y3="3.954505"
                              z3="-0.799851"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.511818"
                              y3="4.556136"
                              z3="-1.362095"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.775353"
                              y3="3.300774"
                              z3="-1.470441"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.694529"
                              y3="3.383093"
                              z3="-2.55671"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.48803"
                              y3="1.021234"
                              z3="2.598739"/>
                        <atom elementType="H"
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                              x3="0.48834"
                              y3="1.81407"
                              z3="3.367484"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.166822"
                              y3="0.22745"
                              z3="2.941355"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.535436"
                              y3="0.61478"
                              z3="2.541283"/>
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                              id="a19"
                              x3="2.316862"
                              y3="1.985748"
                              z3="1.385783"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.613407"
                              y3="2.482109"
                              z3="0.456217"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.000123"
                              y3="1.145549"
                              z3="1.577767"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.412461"
                              y3="2.716713"
                              z3="2.206924"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.168772"
                              y3="0.176589"
                              z3="-0.444438"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.480765"
                              y3="-2.38044"
                              z3="1.152524"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.990411"
                              y3="-2.198519"
                              z3="1.111951"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.122757"
                              y3="-2.048482"
                              z3="-0.149666"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.632806"
                              y3="-3.004715"
                              z3="-0.008429"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.939171"
                              y3="-2.712495"
                              z3="-1.331583"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.441301"
                              y3="-2.913917"
                              z3="-1.204957"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.601947"
                              y3="-2.097926"
                              z3="-0.126267"/>
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                              id="a31"
                              x3="0.03952"
                              y3="-1.719273"
                              z3="1.917769"/>
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                              id="a32"
                              x3="0.2047"
                              y3="-3.409132"
                              z3="1.454266"/>
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                              id="a33"
                              x3="2.215867"
                              y3="-1.123818"
                              z3="0.964303"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.411616"
                              y3="-2.468837"
                              z3="2.092247"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.709372"
                              y3="-2.787318"
                              z3="-0.069966"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.544047"
                              y3="-4.080672"
                              z3="0.219999"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.141498"
                              y3="-1.673168"
                              z3="-1.653048"/>
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                              x3="2.324161"
                              y3="-3.36076"
                              z3="-2.132683"/>
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                              x3="-0.073808"
                              y3="-2.697082"
                              z3="-2.147366"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.216129"
                              y3="-3.966079"
                              z3="-0.941998"/>
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                              id="a41"
                              x3="-1.92556"
                              y3="-3.144158"
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                              id="a42"
                              x3="-1.913933"
                              y3="-1.830092"
                              z3="0.898468"/>
                        <atom elementType="C"
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                              x3="-2.305637"
                              y3="-1.136671"
                              z3="-1.159179"/>
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                              id="a44"
                              x3="-3.038472"
                              y3="-1.782414"
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                              x3="-1.33988"
                              y3="-0.432493"
                              z3="-2.135887"/>
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                              id="a46"
                              x3="-1.880821"
                              y3="0.358409"
                              z3="-2.678241"/>
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                              id="a47"
                              x3="-0.887698"
                              y3="-1.097903"
                              z3="-2.885008"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.085038"
                              y3="-0.056014"
                              z3="-0.401932"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.741237"
                              y3="-0.466731"
                              z3="0.379969"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.435049"
                              y3="0.698212"
                              z3="0.111469"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.694909"
                              y3="0.539203"
                              z3="-1.095778"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.939025"
                              y3="1.497024"
                              z3="1.291711"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101908"
                              y3="1.640508"
                              z3="-1.501526"/>
                        <atom elementType="H"
                              id="a3"
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                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.946538"
                              y3="1.492799"
                              z3="1.283672"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.091868"
                              y3="1.643739"
                              z3="-1.51081"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122698"
                              y3="1.542797"
                              z3="-1.155213"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.027809"
                              y3="1.705354"
                              z3="-2.60107"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.191673"
                              y3="2.528151"
                              z3="-0.79402"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.038806"
                              y3="2.396714"
                              z3="0.62505"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.99021"
                              y3="3.069946"
                              z3="1.309348"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.068464"
                              y3="2.992727"
                              z3="2.394305"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.904397"
                              y3="3.846134"
                              z3="0.613913"/>
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                              id="a10"
                              x3="-2.697351"
                              y3="4.367486"
                              z3="1.153236"/>
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                              x3="-1.801807"
                              y3="3.955735"
                              z3="-0.778427"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.524721"
                              y3="4.559013"
                              z3="-1.331876"/>
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                              id="a13"
                              x3="-0.788585"
                              y3="3.305237"
                              z3="-1.460796"/>
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                              id="a14"
                              x3="-0.717769"
                              y3="3.391941"
                              z3="-2.547435"/>
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                              x3="0.509932"
                              y3="1.013257"
                              z3="2.589442"/>
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                              x3="0.51981"
                              y3="1.80469"
                              z3="3.359576"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.189325"
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                              z3="2.924183"/>
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                              x3="-0.515197"
                              y3="0.610013"
                              z3="2.540678"/>
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                              x3="2.329203"
                              y3="1.976929"
                              z3="1.362475"/>
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                              id="a20"
                              x3="2.619596"
                              y3="2.472477"
                              z3="0.430533"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.012354"
                              y3="1.135491"
                              z3="1.549292"/>
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                              id="a22"
                              x3="2.432522"
                              y3="2.707836"
                              z3="2.182729"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.186097"
                              y3="0.182697"
                              z3="-0.454199"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.465472"
                              y3="-2.378075"
                              z3="1.159277"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.975068"
                              y3="-2.193731"
                              z3="1.134591"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.126726"
                              y3="-2.041929"
                              z3="-0.147205"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.630217"
                              y3="-2.99482"
                              z3="0.017972"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.948766"
                              y3="-2.699325"
                              z3="-1.31069"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.450199"
                              y3="-2.903872"
                              z3="-1.198965"/>
                        <atom elementType="C"
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                              x3="-1.606329"
                              y3="-2.100293"
                              z3="-0.137287"/>
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                              y3="-1.722129"
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                              id="a32"
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                              y3="-3.409406"
                              z3="1.451712"/>
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                              id="a33"
                              x3="2.199828"
                              y3="-1.118459"
                              z3="0.992579"/>
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                              id="a34"
                              x3="2.386541"
                              y3="-2.467314"
                              z3="2.118128"/>
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                              id="a35"
                              x3="3.706833"
                              y3="-2.774726"
                              z3="-0.03232"/>
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                              id="a36"
                              x3="2.541764"
                              y3="-4.071821"
                              z3="0.241519"/>
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                              id="a37"
                              x3="2.152294"
                              y3="-1.658701"
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                              id="a42"
                              x3="-1.929457"
                              y3="-1.839056"
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                              x3="-2.307527"
                              y3="-1.139608"
                              z3="-1.17232"/>
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                              x3="-3.041429"
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                              x3="-1.340743"
                              y3="-0.441958"
                              z3="-2.151051"/>
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                              id="a46"
                              x3="-1.880982"
                              y3="0.347658"
                              z3="-2.696311"/>
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                              id="a47"
                              x3="-0.890026"
                              y3="-1.110791"
                              z3="-2.89764"/>
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                              id="a48"
                              x3="-3.08673"
                              y3="-0.055069"
                              z3="-0.419747"/>
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                              id="a49"
                              x3="-3.743702"
                              y3="-0.46255"
                              z3="0.363131"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.439657"
                              y3="0.702833"
                              z3="0.092718"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.695754"
                              y3="0.537292"
                              z3="-1.116781"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.944095"
                              y3="1.493627"
                              z3="1.287353"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.097202"
                              y3="1.642422"
                              z3="-1.507138"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127364"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.937172"
                              y3="1.496463"
                              z3="1.295323"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.110303"
                              y3="1.637153"
                              z3="-1.497454"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.139027"
                              y3="1.54096"
                              z3="-1.134056"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.055172"
                              y3="1.695818"
                              z3="-2.588518"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.204245"
                              y3="2.526346"
                              z3="-0.792123"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.037142"
                              y3="2.400232"
                              z3="0.625394"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.996971"
                              y3="3.078006"
                              z3="1.297225"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.086744"
                              y3="3.003843"
                              z3="2.381513"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.901408"
                              y3="3.855013"
                              z3="0.59005"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.698519"
                              y3="4.380054"
                              z3="1.1196"/>
                        <atom elementType="C"
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                              x3="-1.783709"
                              y3="3.961013"
                              z3="-0.801329"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.498808"
                              y3="4.565185"
                              z3="-1.363857"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.76564"
                              y3="3.305235"
                              z3="-1.471272"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.683304"
                              y3="3.388441"
                              z3="-2.55736"/>
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                              id="a15"
                              x3="0.486667"
                              y3="1.017833"
                              z3="2.596736"/>
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                              id="a16"
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                              y3="1.809386"
                              z3="3.366821"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.16222"
                              y3="0.221068"
                              z3="2.938787"/>
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                              id="a18"
                              x3="-0.538194"
                              y3="0.615083"
                              z3="2.537567"/>
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                              id="a19"
                              x3="2.319151"
                              y3="1.979931"
                              z3="1.387279"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.620621"
                              y3="2.469703"
                              z3="0.455776"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.999359"
                              y3="1.139065"
                              z3="1.586927"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.413605"
                              y3="2.71558"
                              z3="2.204379"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.173581"
                              y3="0.179879"
                              z3="-0.447575"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.482024"
                              y3="-2.383101"
                              z3="1.155115"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.990861"
                              y3="-2.195438"
                              z3="1.114402"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.123429"
                              y3="-2.04476"
                              z3="-0.144695"/>
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                              id="a27"
                              x3="2.634754"
                              y3="-2.994564"
                              z3="-0.010323"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.93775"
                              y3="-2.701213"
                              z3="-1.331528"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.440467"
                              y3="-2.906645"
                              z3="-1.203199"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.602417"
                              y3="-2.096304"
                              z3="-0.118938"/>
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                              y3="-1.730381"
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                              y3="-3.41615"
                              z3="1.44658"/>
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                              id="a33"
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                              y3="-1.119339"
                              z3="0.971705"/>
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                              id="a34"
                              x3="2.413966"
                              y3="-2.469304"
                              z3="2.092897"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.710197"
                              y3="-2.77197"
                              z3="-0.073144"/>
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                              id="a36"
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                              y3="-4.071735"
                              z3="0.214417"/>
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                              id="a37"
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                              y3="-1.660708"
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                              y3="-3.34674"
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                              y3="-3.14431"
                              z3="-0.24194"/>
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                              id="a42"
                              x3="-1.911871"
                              y3="-1.818831"
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                              y3="-1.145279"
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                              x3="-3.03461"
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                              x3="-1.893312"
                              y3="0.355206"
                              z3="-2.67439"/>
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                              id="a47"
                              x3="-0.893651"
                              y3="-1.095209"
                              z3="-2.886534"/>
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                              id="a48"
                              x3="-3.101371"
                              y3="-0.069564"
                              z3="-0.406844"/>
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                              id="a49"
                              x3="-3.755026"
                              y3="-0.483283"
                              z3="0.375629"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.457008"
                              y3="0.690958"
                              z3="0.104115"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.715608"
                              y3="0.517803"
                              z3="-1.103522"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.939864"
                              y3="1.493593"
                              z3="1.291063"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105376"
                              y3="1.6376"
                              z3="-1.502382"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.134435"
                              y3="1.538038"
                              z3="-1.140978"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.945137"
                              y3="1.488544"
                              z3="1.282018"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095881"
                              y3="1.638099"
                              z3="-1.512567"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.125713"
                              y3="1.53271"
                              z3="-1.155279"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.033948"
                              y3="1.700346"
                              z3="-2.602964"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.198372"
                              y3="2.526644"
                              z3="-0.797218"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.04213"
                              y3="2.395929"
                              z3="0.621469"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.985384"
                              y3="3.073753"
                              z3="1.303568"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.066186"
                              y3="2.996825"
                              z3="2.38836"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.894804"
                              y3="3.853751"
                              z3="0.606221"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.686617"
                              y3="4.378547"
                              z3="1.143882"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.788866"
                              y3="3.962849"
                              z3="-0.785933"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.508089"
                              y3="4.569099"
                              z3="-1.340935"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.777049"
                              y3="3.307955"
                              z3="-1.466127"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.703653"
                              y3="3.394193"
                              z3="-2.552631"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.503206"
                              y3="1.009535"
                              z3="2.586221"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.514609"
                              y3="1.800018"
                              z3="3.35732"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.178182"
                              y3="0.209644"
                              z3="2.921794"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.523584"
                              y3="0.61087"
                              z3="2.534379"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.328822"
                              y3="1.968759"
                              z3="1.364692"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.625456"
                              y3="2.457578"
                              z3="0.431131"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.00822"
                              y3="1.126207"
                              z3="1.559904"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.430573"
                              y3="2.704224"
                              z3="2.181074"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.189451"
                              y3="0.182856"
                              z3="-0.458205"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.464534"
                              y3="-2.38346"
                              z3="1.160402"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.972986"
                              y3="-2.190231"
                              z3="1.138134"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.12856"
                              y3="-2.0409"
                              z3="-0.144277"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.633341"
                              y3="-2.980862"
                              z3="0.017022"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.950338"
                              y3="-2.682704"
                              z3="-1.310314"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.452683"
                              y3="-2.895268"
                              z3="-1.200168"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.60794"
                              y3="-2.106762"
                              z3="-0.135023"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.008898"
                              y3="-1.737304"
                              z3="1.929561"/>
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                              id="a32"
                              x3="0.195039"
                              y3="-3.41963"
                              z3="1.441897"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.191688"
                              y3="-1.112915"
                              z3="1.002988"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.385379"
                              y3="-2.467799"
                              z3="2.120171"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.708505"
                              y3="-2.753452"
                              z3="-0.032024"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.5520"
                              y3="-4.059643"
                              z3="0.23457"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.148925"
                              y3="-1.639657"
                              z3="-1.622086"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.347188"
                              y3="-3.32211"
                              z3="-2.112765"/>
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                              id="a39"
                              x3="-0.053963"
                              y3="-2.676024"
                              z3="-2.146387"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.232419"
                              y3="-3.950673"
                              z3="-0.946222"/>
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                              id="a41"
                              x3="-1.916891"
                              y3="-3.155853"
                              z3="-0.281353"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.932315"
                              y3="-1.850636"
                              z3="0.888612"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.314293"
                              y3="-1.146063"
                              z3="-1.16607"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.048395"
                              y3="-1.792766"
                              z3="-1.674556"/>
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                              id="a45"
                              x3="-1.352942"
                              y3="-0.44407"
                              z3="-2.148348"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.898192"
                              y3="0.345339"
                              z3="-2.689062"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.905477"
                              y3="-1.110045"
                              z3="-2.899502"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.093342"
                              y3="-0.064078"
                              z3="-0.409234"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.745274"
                              y3="-0.473526"
                              z3="0.376821"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.445413"
                              y3="0.695274"
                              z3="0.100007"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.707496"
                              y3="0.526882"
                              z3="-1.102966"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9451,1.4885,1.282;1.0959,1.6381,-1.5126;2.1257,1.5327,-1.1553;1.0339,1.7003,-2.603;.1984,2.5266,-.7972;.0421,2.3959,.6215;-.9854,3.0738,1.3036;-1.0662,2.9968,2.3884;-1.8948,3.8538,.6062;-2.6866,4.3785,1.1439;-1.7889,3.9628,-.7859;-2.5081,4.5691,-1.3409;-.777,3.308,-1.4661;-.7037,3.3942,-2.5526;.5032,1.0095,2.5862;.5146,1.8,3.3573;1.1782,.2096,2.9218;-.5236,.6109,2.5344;2.3288,1.9688,1.3647;2.6255,2.4576,.4311;3.0082,1.1262,1.5599;2.4306,2.7042,2.1811;-.1895,.1829,-.4582;.4645,-2.3835,1.1604;1.973,-2.1902,1.1381;-.1286,-2.0409,-.1443;2.6333,-2.9809,.017;1.9503,-2.6827,-1.3103;.4527,-2.8953,-1.2002;-1.6079,-2.1068,-.135;.0089,-1.7373,1.9296;.195,-3.4196,1.4419;2.1917,-1.1129,1.003;2.3854,-2.4678,2.1202;3.7085,-2.7535,-.032;2.552,-4.0596,.2346;2.1489,-1.6397,-1.6221;2.3472,-3.3221,-2.1128;-.054,-2.676,-2.1464;.2324,-3.9507,-.9462;-1.9169,-3.1559,-.2814;-1.9323,-1.8506,.8886;-2.3143,-1.1461,-1.1661;-3.0484,-1.7928,-1.6746;-1.3529,-.4441,-2.1483;-1.8982,.3453,-2.6891;-.9055,-1.11,-2.8995;-3.0933,-.0641,-.4092;-3.7453,-.4735,.3768;-2.4454,.6953,.1;-3.7075,.5269,-1.103;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.948557"
                              y3="1.486275"
                              z3="1.277341"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090417"
                              y3="1.639269"
                              z3="-1.517806"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.120725"
                              y3="1.530705"
                              z3="-1.163004"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.955615"
                              y3="1.482611"
                              z3="1.269989"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.080267"
                              y3="1.64308"
                              z3="-1.526679"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.111364"
                              y3="1.527359"
                              z3="-1.176813"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.010221"
                              y3="1.709894"
                              z3="-2.616187"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.191951"
                              y3="2.529793"
                              z3="-0.799223"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.048144"
                              y3="2.392543"
                              z3="0.620567"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.973613"
                              y3="3.06732"
                              z3="1.314566"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.044452"
                              y3="2.985981"
                              z3="2.399722"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.889971"
                              y3="3.849598"
                              z3="0.629006"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.677042"
                              y3="4.371716"
                              z3="1.176133"/>
                        <atom elementType="C"
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                              x3="-1.796854"
                              y3="3.964307"
                              z3="-0.763624"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.521556"
                              y3="4.572232"
                              z3="-1.30961"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.790779"
                              y3="3.313063"
                              z3="-1.455726"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.727423"
                              y3="3.404036"
                              z3="-2.542489"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.524988"
                              y3="1.002706"
                              z3="2.577578"/>
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                              x3="0.545713"
                              y3="1.792193"
                              z3="3.349504"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.200918"
                              y3="0.200621"
                              z3="2.905587"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.503189"
                              y3="0.606721"
                              z3="2.534786"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340741"
                              y3="1.960477"
                              z3="1.341512"/>
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                              id="a20"
                              x3="2.630816"
                              y3="2.449061"
                              z3="0.405775"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.020107"
                              y3="1.11657"
                              z3="1.530824"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.45051"
                              y3="2.695373"
                              z3="2.157359"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.206248"
                              y3="0.189374"
                              z3="-0.467289"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.450578"
                              y3="-2.380087"
                              z3="1.167091"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.95901"
                              y3="-2.186345"
                              z3="1.159565"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.131686"
                              y3="-2.033957"
                              z3="-0.141677"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.630417"
                              y3="-2.973667"
                              z3="0.042751"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.95937"
                              y3="-2.672072"
                              z3="-1.289801"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.461012"
                              y3="-2.885914"
                              z3="-1.193687"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.611233"
                              y3="-2.107534"
                              z3="-0.14496"/>
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                              id="a31"
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                              y3="-1.737804"
                              z3="1.93466"/>
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                              id="a32"
                              x3="0.179949"
                              y3="-3.418086"
                              z3="1.440777"/>
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                              id="a33"
                              x3="2.178119"
                              y3="-1.108919"
                              z3="1.028756"/>
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                              id="a34"
                              x3="2.361942"
                              y3="-2.466715"
                              z3="2.144747"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.705808"
                              y3="-2.745244"
                              z3="0.004307"/>
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                              id="a36"
                              x3="2.547971"
                              y3="-4.05316"
                              z3="0.256307"/>
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                              id="a37"
                              x3="2.160094"
                              y3="-1.62814"
                              z3="-1.59701"/>
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                              id="a38"
                              x3="2.363483"
                              y3="-3.309213"
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                              id="a39"
                              x3="-0.036795"
                              y3="-2.666169"
                              z3="-2.144311"/>
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                              id="a40"
                              x3="0.239697"
                              y3="-3.941912"
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                              id="a41"
                              x3="-1.912559"
                              y3="-3.157982"
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                              id="a42"
                              x3="-1.945937"
                              y3="-1.85578"
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                              x3="-2.315027"
                              y3="-1.149018"
                              z3="-1.17986"/>
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                              id="a44"
                              x3="-3.048479"
                              y3="-1.797377"
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                              id="a45"
                              x3="-1.352645"
                              y3="-0.452883"
                              z3="-2.162905"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.897219"
                              y3="0.33494"
                              z3="-2.706907"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.905376"
                              y3="-1.121854"
                              z3="-2.91116"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.096288"
                              y3="-0.063934"
                              z3="-0.429384"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.749713"
                              y3="-0.470723"
                              z3="0.356756"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.452665"
                              y3="0.699718"
                              z3="0.079579"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.709258"
                              y3="0.523199"
                              z3="-1.127402"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9556,1.4826,1.27;1.0803,1.6431,-1.5267;2.1114,1.5274,-1.1768;1.0102,1.7099,-2.6162;.192,2.5298,-.7992;.0481,2.3925,.6206;-.9736,3.0673,1.3146;-1.0445,2.986,2.3997;-1.89,3.8496,.629;-2.677,4.3717,1.1761;-1.7969,3.9643,-.7636;-2.5216,4.5722,-1.3096;-.7908,3.3131,-1.4557;-.7274,3.404,-2.5425;.525,1.0027,2.5776;.5457,1.7922,3.3495;1.2009,.2006,2.9056;-.5032,.6067,2.5348;2.3407,1.9605,1.3415;2.6308,2.4491,.4058;3.0201,1.1166,1.5308;2.4505,2.6954,2.1574;-.2062,.1894,-.4673;.4506,-2.3801,1.1671;1.959,-2.1863,1.1596;-.1317,-2.034,-.1417;2.6304,-2.9737,.0428;1.9594,-2.6721,-1.2898;.461,-2.8859,-1.1937;-1.6112,-2.1075,-.145;-.0128,-1.7378,1.9347;.1799,-3.4181,1.4408;2.1781,-1.1089,1.0288;2.3619,-2.4667,2.1447;3.7058,-2.7452,.0043;2.548,-4.0532,.2563;2.1601,-1.6281,-1.597;2.3635,-3.3092,-2.0904;-.0368,-2.6662,-2.1443;.2397,-3.9419,-.9431;-1.9126,-3.158,-.2973;-1.9459,-1.8558,.8764;-2.315,-1.149,-1.1799;-3.0485,-1.7974,-1.6871;-1.3526,-.4529,-2.1629;-1.8972,.3349,-2.7069;-.9054,-1.1219,-2.9112;-3.0963,-.0639,-.4294;-3.7497,-.4707,.3568;-2.4527,.6997,.0796;-3.7093,.5232,-1.1274;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.95768"
                              y3="1.481701"
                              z3="1.269283"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.078189"
                              y3="1.644633"
                              z3="-1.527699"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.109254"
                              y3="1.525821"
                              z3="-1.178892"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9556,1.4824,1.273;1.0832,1.6433,-1.524;2.1137,1.5247,-1.1731;1.0144,1.7111,-2.6135;.196,2.5315,-.7968;.05,2.3933,.6227;-.9726,3.068,1.3156;-1.0454,2.9856,2.4005;-1.8872,3.8517,.6292;-2.6749,4.3737,1.1755;-1.7914,3.9681,-.7631;-2.5145,4.5774,-1.3097;-.7847,3.3167,-1.4541;-.7195,3.4086,-2.5407;.5231,1.0026,2.5799;.5436,1.7918,3.3521;1.198,.1998,2.9085;-.5054,.6074,2.5359;2.3411,1.959,1.3462;2.6335,2.4454,.4101;3.0191,1.1147,1.5384;2.4502,2.6953,2.1609;-.208,.1925,-.4667;.4564,-2.378,1.1681;1.9647,-2.1844,1.1549;-.1303,-2.0309,-.1384;2.6314,-2.9728,.0359;1.9546,-2.6734,-1.2944;.4564,-2.8857,-1.1915;-1.6096,-2.1003,-.1351;-.0047,-1.737,1.938;.1873,-3.4168,1.4406;2.1833,-1.107,1.0228;2.3715,-2.4645,2.1385;3.7065,-2.7441,-.0077;2.5502,-4.052,.2512;2.1546,-1.6302,-1.6046;2.3548,-3.3125,-2.0953;-.0453,-2.6675,-2.1404;.235,-3.9409,-.9376;-1.9161,-3.1519,-.2687;-1.9383,-1.8311,.8839;-2.3148,-1.155,-1.1818;-3.0377,-1.8118,-1.6932;-1.3527,-.4532,-2.1612;-1.8997,.3326,-2.7056;-.9005,-1.1188,-2.9095;-3.1108,-.0742,-.4412;-3.7651,-.4833,.343;-2.4742,.6954,.0673;-3.7249,.5047,-1.145;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.953137"
                              y3="1.484157"
                              z3="1.277462"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.08887"
                              y3="1.641728"
                              z3="-1.519334"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.118701"
                              y3="1.52455"
                              z3="-1.166149"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.022658"
                              y3="1.708418"
                              z3="-2.609143"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.199723"
                              y3="2.5312"
                              z3="-0.795607"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.049629"
                              y3="2.394608"
                              z3="0.62366"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.974818"
                              y3="3.070181"
                              z3="1.312859"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.050955"
                              y3="2.988692"
                              z3="2.397652"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.886929"
                              y3="3.85372"
                              z3="0.62301"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.676127"
                              y3="4.376477"
                              z3="1.166457"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.786671"
                              y3="3.969138"
                              z3="-0.769039"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.507828"
                              y3="4.578319"
                              z3="-1.318295"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.778308"
                              y3="3.3165"
                              z3="-1.456518"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.709828"
                              y3="3.407419"
                              z3="-2.54297"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.516466"
                              y3="1.004527"
                              z3="2.583084"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.534409"
                              y3="1.793808"
                              z3="3.355313"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.190388"
                              y3="0.201845"
                              z3="2.91383"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.511855"
                              y3="0.609293"
                              z3="2.535865"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.338342"
                              y3="1.96071"
                              z3="1.354701"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.633976"
                              y3="2.445644"
                              z3="0.418791"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.01564"
                              y3="1.116653"
                              z3="1.550549"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.444657"
                              y3="2.698307"
                              z3="2.16858"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.204168"
                              y3="0.192083"
                              z3="-0.463869"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.462315"
                              y3="-2.378673"
                              z3="1.166773"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.970567"
                              y3="-2.184705"
                              z3="1.147475"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.12898"
                              y3="-2.031629"
                              z3="-0.137672"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.632554"
                              y3="-2.973813"
                              z3="0.026134"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.950226"
                              y3="-2.676034"
                              z3="-1.301674"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.452358"
                              y3="-2.8877"
                              z3="-1.192412"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.608169"
                              y3="-2.097139"
                              z3="-0.128429"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.003887"
                              y3="-1.737841"
                              z3="1.938388"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.194561"
                              y3="-3.41756"
                              z3="1.439949"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.18856"
                              y3="-1.107326"
                              z3="1.014145"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.381478"
                              y3="-2.464358"
                              z3="2.129557"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.707456"
                              y3="-2.744957"
                              z3="-0.0222"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.552644"
                              y3="-4.05285"
                              z3="0.242961"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.149198"
                              y3="-1.63334"
                              z3="-1.614049"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.347135"
                              y3="-3.316334"
                              z3="-2.103396"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.053259"
                              y3="-2.670015"
                              z3="-2.139385"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.231375"
                              y3="-3.942543"
                              z3="-0.936713"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.91899"
                              y3="-3.148741"
                              z3="-0.25225"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.93156"
                              y3="-1.819349"
                              z3="0.890167"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.314701"
                              y3="-1.156889"
                              z3="-1.178927"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.03334"
                              y3="-1.816537"
                              z3="-1.692645"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.35339"
                              y3="-0.45078"
                              z3="-2.156115"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.901965"
                              y3="0.334711"
                              z3="-2.69939"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.899133"
                              y3="-1.113771"
                              z3="-2.905596"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.116347"
                              y3="-0.07908"
                              z3="-0.440629"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.77056"
                              y3="-0.490068"
                              z3="0.342736"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.481711"
                              y3="0.691845"
                              z3="0.067935"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.731316"
                              y3="0.497496"
                              z3="-1.145627"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9531,1.4842,1.2775;1.0889,1.6417,-1.5193;2.1187,1.5246,-1.1661;1.0227,1.7084,-2.6091;.1997,2.5312,-.7956;.0496,2.3946,.6237;-.9748,3.0702,1.3129;-1.051,2.9887,2.3977;-1.8869,3.8537,.623;-2.6761,4.3765,1.1665;-1.7867,3.9691,-.769;-2.5078,4.5783,-1.3183;-.7783,3.3165,-1.4565;-.7098,3.4074,-2.543;.5165,1.0045,2.5831;.5344,1.7938,3.3553;1.1904,.2018,2.9138;-.5119,.6093,2.5359;2.3383,1.9607,1.3547;2.634,2.4456,.4188;3.0156,1.1167,1.5505;2.4447,2.6983,2.1686;-.2042,.1921,-.4639;.4623,-2.3787,1.1668;1.9706,-2.1847,1.1475;-.129,-2.0316,-.1377;2.6326,-2.9738,.0261;1.9502,-2.676,-1.3017;.4524,-2.8877,-1.1924;-1.6082,-2.0971,-.1284;.0039,-1.7378,1.9384;.1946,-3.4176,1.4399;2.1886,-1.1073,1.0141;2.3815,-2.4644,2.1296;3.7075,-2.745,-.0222;2.5526,-4.0529,.243;2.1492,-1.6333,-1.614;2.3471,-3.3163,-2.1034;-.0533,-2.67,-2.1394;.2314,-3.9425,-.9367;-1.919,-3.1487,-.2522;-1.9316,-1.8193,.8902;-2.3147,-1.1569,-1.1789;-3.0333,-1.8165,-1.6926;-1.3534,-.4508,-2.1561;-1.902,.3347,-2.6994;-.8991,-1.1138,-2.9056;-3.1163,-.0791,-.4406;-3.7706,-.4901,.3427;-2.4817,.6918,.0679;-3.7313,.4975,-1.1456;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.950314"
                              y3="1.48585"
                              z3="1.281916"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095073"
                              y3="1.639582"
                              z3="-1.514484"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124261"
                              y3="1.524228"
                              z3="-1.15869"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.948265"
                              y3="1.484578"
                              z3="1.282165"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.097991"
                              y3="1.636515"
                              z3="-1.513949"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.126716"
                              y3="1.521085"
                              z3="-1.156727"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.036382"
                              y3="1.701649"
                              z3="-2.604206"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.20652"
                              y3="2.529166"
                              z3="-0.796104"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.049217"
                              y3="2.395706"
                              z3="0.622552"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.977004"
                              y3="3.074894"
                              z3="1.305423"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.058883"
                              y3="2.995387"
                              z3="2.389948"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.883519"
                              y3="3.859535"
                              z3="0.60947"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.674219"
                              y3="4.38518"
                              z3="1.147934"/>
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                              x3="-1.775797"
                              y3="3.972478"
                              z3="-0.782236"/>
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                              id="a12"
                              x3="-2.492553"
                              y3="4.582603"
                              z3="-1.336173"/>
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                              x3="-0.765688"
                              y3="3.315982"
                              z3="-1.463443"/>
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                              id="a14"
                              x3="-0.691453"
                              y3="3.40471"
                              z3="-2.549693"/>
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                              x3="0.504141"
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                              z3="2.585576"/>
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                              x3="0.518744"
                              y3="1.795002"
                              z3="3.357859"/>
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                              x3="1.175526"
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                              id="a18"
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                              y3="0.611459"
                              z3="2.532984"/>
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                              x3="2.333393"
                              y3="1.960048"
                              z3="1.366046"/>
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                              id="a20"
                              x3="2.634986"
                              y3="2.44157"
                              z3="0.430256"/>
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                              id="a21"
                              x3="3.008702"
                              y3="1.116004"
                              z3="1.568686"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.435625"
                              y3="2.700231"
                              z3="2.178111"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.198967"
                              y3="0.189739"
                              z3="-0.461971"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.467957"
                              y3="-2.382533"
                              z3="1.164368"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.975564"
                              y3="-2.184139"
                              z3="1.139812"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.128625"
                              y3="-2.033794"
                              z3="-0.137268"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.635263"
                              y3="-2.969468"
                              z3="0.014405"/>
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                              id="a28"
                              x3="1.946911"
                              y3="-2.671893"
                              z3="-1.310403"/>
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                              id="a29"
                              x3="0.449848"
                              y3="-2.887033"
                              z3="-1.195806"/>
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                              x3="-1.607593"
                              y3="-2.099649"
                              z3="-0.122757"/>
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                              y3="-1.745189"
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                              y3="-3.423095"
                              z3="1.435241"/>
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                              x3="2.190197"
                              y3="-1.105818"
                              z3="1.007912"/>
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                              id="a34"
                              x3="2.391154"
                              y3="-2.464464"
                              z3="2.119725"/>
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                              y3="-2.737415"
                              z3="-0.03796"/>
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                              x3="2.559406"
                              y3="-4.049044"
                              z3="0.229992"/>
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                              id="a37"
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                              y3="-1.628382"
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                              y3="-3.942757"
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                              y3="-1.821055"
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                              x3="-2.318083"
                              y3="-1.159753"
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                              z3="-2.1482"/>
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                              x3="-1.911911"
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                              id="a47"
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                              y3="-1.107716"
                              z3="-2.901278"/>
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                              id="a48"
                              x3="-3.120532"
                              y3="-0.085547"
                              z3="-0.427766"/>
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                              id="a49"
                              x3="-3.77164"
                              y3="-0.499436"
                              z3="0.356689"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.484719"
                              y3="0.68487"
                              z3="0.079739"/>
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                              id="a51"
                              x3="-3.738827"
                              y3="0.491169"
                              z3="-1.129738"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.944966"
                              y3="1.485932"
                              z3="1.28646"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.104591"
                              y3="1.633943"
                              z3="-1.508833"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.132584"
                              y3="1.520441"
                              z3="-1.148722"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.943019"
                              y3="1.484798"
                              z3="1.286664"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.107243"
                              y3="1.631182"
                              z3="-1.50829"/>
                        <atom elementType="H"
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                              x3="2.134809"
                              y3="1.517493"
                              z3="-1.146914"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.050466"
                              y3="1.69504"
                              z3="-2.598978"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.213452"
                              y3="2.527052"
                              z3="-0.796566"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.048464"
                              y3="2.396764"
                              z3="0.621281"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.979557"
                              y3="3.079844"
                              z3="1.297428"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.067601"
                              y3="3.002369"
                              z3="2.381619"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.879935"
                              y3="3.86586"
                              z3="0.59507"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.672145"
                              y3="4.394616"
                              z3="1.128258"/>
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                              x3="-1.764175"
                              y3="3.976364"
                              z3="-0.796201"/>
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                              id="a12"
                              x3="-2.476062"
                              y3="4.587692"
                              z3="-1.355058"/>
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                              id="a13"
                              x3="-0.752299"
                              y3="3.31571"
                              z3="-1.470712"/>
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                              id="a14"
                              x3="-0.671797"
                              y3="3.402262"
                              z3="-2.556684"/>
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                              x3="0.491562"
                              y3="1.006899"
                              z3="2.587957"/>
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                              x3="0.50289"
                              y3="1.796391"
                              z3="3.360107"/>
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                              x3="1.16046"
                              y3="0.203068"
                              z3="2.926233"/>
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                              id="a18"
                              x3="-0.53703"
                              y3="0.61359"
                              z3="2.530159"/>
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                              x3="2.328114"
                              y3="1.95904"
                              z3="1.376995"/>
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                              x3="2.635532"
                              y3="2.437266"
                              z3="0.441396"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.001358"
                              y3="1.114943"
                              z3="1.586171"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.426488"
                              y3="2.701671"
                              z3="2.187311"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.193692"
                              y3="0.187038"
                              z3="-0.460484"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.47336"
                              y3="-2.386607"
                              z3="1.161856"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.980284"
                              y3="-2.18371"
                              z3="1.132382"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.128348"
                              y3="-2.036128"
                              z3="-0.137033"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.637982"
                              y3="-2.964957"
                              z3="0.002906"/>
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                              id="a28"
                              x3="1.94399"
                              y3="-2.667092"
                              z3="-1.318954"/>
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                              id="a29"
                              x3="0.447754"
                              y3="-2.885959"
                              z3="-1.199558"/>
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                              id="a30"
                              x3="-1.606996"
                              y3="-2.103241"
                              z3="-0.117545"/>
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                              z3="1.939861"/>
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                              y3="-3.428803"
                              z3="1.430401"/>
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                              x3="2.191546"
                              y3="-1.104433"
                              z3="1.002151"/>
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                              id="a34"
                              x3="2.400338"
                              y3="-2.464818"
                              z3="2.110156"/>
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                              y3="-2.72972"
                              z3="-0.053086"/>
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                              id="a36"
                              x3="2.566058"
                              y3="-4.045127"
                              z3="0.216849"/>
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                              id="a37"
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                              y3="-1.622609"
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                              y3="-3.942709"
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                              x3="-1.917424"
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                              x3="-1.922563"
                              y3="-1.825599"
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                              y3="-1.162779"
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                              y3="-0.444573"
                              z3="-2.140313"/>
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                              x3="-1.922702"
                              y3="0.34171"
                              z3="-2.675571"/>
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                              x3="-0.915581"
                              y3="-1.10109"
                              z3="-2.897286"/>
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                              id="a48"
                              x3="-3.124492"
                              y3="-0.092363"
                              z3="-0.413007"/>
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                              id="a49"
                              x3="-3.771996"
                              y3="-0.509379"
                              z3="0.372805"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.487314"
                              y3="0.677498"
                              z3="0.093225"/>
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                              id="a51"
                              x3="-3.746602"
                              y3="0.484659"
                              z3="-1.11136"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.945549"
                              y3="1.482103"
                              z3="1.282301"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101851"
                              y3="1.632237"
                              z3="-1.513239"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.129796"
                              y3="1.515464"
                              z3="-1.154063"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.945661"
                              y3="1.480459"
                              z3="1.281657"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.102288"
                              y3="1.63134"
                              z3="-1.514464"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.129971"
                              y3="1.512168"
                              z3="-1.155341"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.043206"
                              y3="1.697421"
                              z3="-2.604868"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.212935"
                              y3="2.527792"
                              z3="-0.798489"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.051421"
                              y3="2.395012"
                              z3="0.61973"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.973722"
                              y3="3.07868"
                              z3="1.299762"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.058917"
                              y3="2.999496"
                              z3="2.384051"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.874867"
                              y3="3.86727"
                              z3="0.601312"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.664757"
                              y3="4.396324"
                              z3="1.137628"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.762806"
                              y3="3.979922"
                              z3="-0.790115"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.475338"
                              y3="4.593227"
                              z3="-1.345978"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.753739"
                              y3="3.318993"
                              z3="-1.468559"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.676106"
                              y3="3.407397"
                              z3="-2.554597"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.496343"
                              y3="1.002814"
                              z3="2.58377"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.51177"
                              y3="1.791786"
                              z3="3.356378"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.163944"
                              y3="0.196994"
                              z3="2.919729"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.533386"
                              y3="0.612232"
                              z3="2.52828"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.33191"
                              y3="1.951825"
                              z3="1.369184"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.638737"
                              y3="2.428819"
                              z3="0.432757"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.003691"
                              y3="1.106386"
                              z3="1.577594"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.433392"
                              y3="2.694659"
                              z3="2.17893"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.201626"
                              y3="0.189568"
                              z3="-0.466039"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.467955"
                              y3="-2.385716"
                              z3="1.164415"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.974544"
                              y3="-2.179932"
                              z3="1.141147"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.130117"
                              y3="-2.033087"
                              z3="-0.135734"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.638134"
                              y3="-2.957274"
                              z3="0.01242"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.948238"
                              y3="-2.657869"
                              z3="-1.311218"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.45207"
                              y3="-2.880035"
                              z3="-1.197569"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.60876"
                              y3="-2.106517"
                              z3="-0.121181"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.006246"
                              y3="-1.755582"
                              z3="1.942706"/>
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                              id="a32"
                              x3="0.210261"
                              y3="-3.429592"
                              z3="1.427965"/>
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                              id="a33"
                              x3="2.184047"
                              y3="-1.100108"
                              z3="1.013993"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.39129"
                              y3="-2.462684"
                              z3="2.119872"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.710956"
                              y3="-2.7195"
                              z3="-0.03914"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.567876"
                              y3="-4.038108"
                              z3="0.223527"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.139399"
                              y3="-1.612373"
                              z3="-1.619562"/>
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                              id="a38"
                              x3="2.346441"
                              y3="-3.291454"
                              z3="-2.117626"/>
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                              id="a39"
                              x3="-0.058527"
                              y3="-2.660192"
                              z3="-2.141405"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.238648"
                              y3="-3.937611"
                              z3="-0.94692"/>
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                              id="a41"
                              x3="-1.913605"
                              y3="-3.159687"
                              z3="-0.246792"/>
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                              id="a42"
                              x3="-1.929194"
                              y3="-1.834111"
                              z3="0.89967"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.324558"
                              y3="-1.165885"
                              z3="-1.163784"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.043658"
                              y3="-1.825413"
                              z3="-1.677126"/>
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                              id="a45"
                              x3="-1.371845"
                              y3="-0.450082"
                              z3="-2.145551"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.928211"
                              y3="0.335195"
                              z3="-2.681242"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.921593"
                              y3="-1.107805"
                              z3="-2.902353"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.125884"
                              y3="-0.094117"
                              z3="-0.416159"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.772344"
                              y3="-0.510026"
                              z3="0.371065"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.488991"
                              y3="0.677023"
                              z3="0.088838"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.748822"
                              y3="0.481957"
                              z3="-1.114567"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9457,1.4805,1.2817;1.1023,1.6313,-1.5145;2.13,1.5122,-1.1553;1.0432,1.6974,-2.6049;.2129,2.5278,-.7985;.0514,2.395,.6197;-.9737,3.0787,1.2998;-1.0589,2.9995,2.3841;-1.8749,3.8673,.6013;-2.6648,4.3963,1.1376;-1.7628,3.9799,-.7901;-2.4753,4.5932,-1.346;-.7537,3.319,-1.4686;-.6761,3.4074,-2.5546;.4963,1.0028,2.5838;.5118,1.7918,3.3564;1.1639,.197,2.9197;-.5334,.6122,2.5283;2.3319,1.9518,1.3692;2.6387,2.4288,.4328;3.0037,1.1064,1.5776;2.4334,2.6947,2.1789;-.2016,.1896,-.466;.468,-2.3857,1.1644;1.9745,-2.1799,1.1411;-.1301,-2.0331,-.1357;2.6381,-2.9573,.0124;1.9482,-2.6579,-1.3112;.4521,-2.88,-1.1976;-1.6088,-2.1065,-.1212;.0062,-1.7556,1.9427;.2103,-3.4296,1.428;2.184,-1.1001,1.014;2.3913,-2.4627,2.1199;3.711,-2.7195,-.0391;2.5679,-4.0381,.2235;2.1394,-1.6124,-1.6196;2.3464,-3.2915,-2.1176;-.0585,-2.6602,-2.1414;.2386,-3.9376,-.9469;-1.9136,-3.1597,-.2468;-1.9292,-1.8341,.8997;-2.3246,-1.1659,-1.1638;-3.0437,-1.8254,-1.6771;-1.3718,-.4501,-2.1456;-1.9282,.3352,-2.6812;-.9216,-1.1078,-2.9024;-3.1259,-.0941,-.4162;-3.7723,-.51,.3711;-2.489,.677,.0888;-3.7488,.482,-1.1146;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.94245"
                              y3="1.482078"
                              z3="1.285989"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.108861"
                              y3="1.628629"
                              z3="-1.50946"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.135862"
                              y3="1.511473"
                              z3="-1.147565"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.939921"
                              y3="1.480496"
                              z3="1.285894"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111899"
                              y3="1.625193"
                              z3="-1.508715"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.138362"
                              y3="1.508025"
                              z3="-1.145165"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057937"
                              y3="1.689707"
                              z3="-2.599577"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.220118"
                              y3="2.525173"
                              z3="-0.799291"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.050583"
                              y3="2.395981"
                              z3="0.617905"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.976219"
                              y3="3.084088"
                              z3="1.290842"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.067807"
                              y3="3.00723"
                              z3="2.374779"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.8708"
                              y3="3.874163"
                              z3="0.585693"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.662094"
                              y3="4.406723"
                              z3="1.116454"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.750395"
                              y3="3.983952"
                              z3="-0.805241"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.457701"
                              y3="4.598542"
                              z3="-1.366322"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.739666"
                              y3="3.318357"
                              z3="-1.476547"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.655469"
                              y3="3.404302"
                              z3="-2.562288"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.482716"
                              y3="1.004017"
                              z3="2.585741"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.494826"
                              y3="1.793204"
                              z3="3.358192"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.147488"
                              y3="0.197508"
                              z3="2.925743"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.547193"
                              y3="0.61465"
                              z3="2.524705"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.326182"
                              y3="1.950369"
                              z3="1.380244"/>
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                              id="a20"
                              x3="2.639129"
                              y3="2.424041"
                              z3="0.444138"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.995668"
                              y3="1.104773"
                              z3="1.595297"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.423763"
                              y3="2.695594"
                              z3="2.18828"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.196055"
                              y3="0.186231"
                              z3="-0.464407"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.472801"
                              y3="-2.390581"
                              z3="1.16158"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.978554"
                              y3="-2.179192"
                              z3="1.133908"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.130307"
                              y3="-2.036131"
                              z3="-0.135781"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.641021"
                              y3="-2.951392"
                              z3="0.000945"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.945631"
                              y3="-2.651587"
                              z3="-1.319773"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.45045"
                              y3="-2.878716"
                              z3="-1.20184"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.608603"
                              y3="-2.111972"
                              z3="-0.116936"/>
                        <atom elementType="H"
                              id="a31"
                              x3="0.011004"
                              y3="-1.764547"
                              z3="1.943122"/>
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                              id="a32"
                              x3="0.219958"
                              y3="-3.436309"
                              z3="1.422378"/>
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                              id="a33"
                              x3="2.183941"
                              y3="-1.098211"
                              z3="1.00902"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.399729"
                              y3="-2.462826"
                              z3="2.11047"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.712792"
                              y3="-2.709627"
                              z3="-0.053796"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.575414"
                              y3="-4.032945"
                              z3="0.209838"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.132689"
                              y3="-1.604826"
                              z3="-1.626659"/>
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                              id="a38"
                              x3="2.343337"
                              y3="-3.282084"
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                              id="a39"
                              x3="-0.063988"
                              y3="-2.657594"
                              z3="-2.143356"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.240867"
                              y3="-3.937585"
                              z3="-0.953511"/>
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                              id="a41"
                              x3="-1.911903"
                              y3="-3.165377"
                              z3="-0.244229"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.925998"
                              y3="-1.843212"
                              z3="0.905754"/>
                        <atom elementType="C"
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                              x3="-2.328925"
                              y3="-1.168793"
                              z3="-1.153422"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.049662"
                              y3="-1.826441"
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                              id="a45"
                              x3="-1.379951"
                              y3="-0.446822"
                              z3="-2.137151"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.939597"
                              y3="0.339277"
                              z3="-2.668154"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.931774"
                              y3="-1.101208"
                              z3="-2.898298"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.128242"
                              y3="-0.100472"
                              z3="-0.39847"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.770824"
                              y3="-0.519495"
                              z3="0.390303"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.488693"
                              y3="0.668916"
                              z3="0.1055"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.754918"
                              y3="0.47743"
                              z3="-1.092018"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9399,1.4805,1.2859;1.1119,1.6252,-1.5087;2.1384,1.508,-1.1452;1.0579,1.6897,-2.5996;.2201,2.5252,-.7993;.0506,2.396,.6179;-.9762,3.0841,1.2908;-1.0678,3.0072,2.3748;-1.8708,3.8742,.5857;-2.6621,4.4067,1.1165;-1.7504,3.984,-.8052;-2.4577,4.5985,-1.3663;-.7397,3.3184,-1.4765;-.6555,3.4043,-2.5623;.4827,1.004,2.5857;.4948,1.7932,3.3582;1.1475,.1975,2.9257;-.5472,.6147,2.5247;2.3262,1.9504,1.3802;2.6391,2.424,.4441;2.9957,1.1048,1.5953;2.4238,2.6956,2.1883;-.1961,.1862,-.4644;.4728,-2.3906,1.1616;1.9786,-2.1792,1.1339;-.1303,-2.0361,-.1358;2.641,-2.9514,.0009;1.9456,-2.6516,-1.3198;.4505,-2.8787,-1.2018;-1.6086,-2.112,-.1169;.011,-1.7645,1.9431;.22,-3.4363,1.4224;2.1839,-1.0982,1.009;2.3997,-2.4628,2.1105;3.7128,-2.7096,-.0538;2.5754,-4.0329,.2098;2.1327,-1.6048,-1.6267;2.3433,-3.2821,-2.1288;-.064,-2.6576,-2.1434;.2409,-3.9376,-.9535;-1.9119,-3.1654,-.2442;-1.926,-1.8432,.9058;-2.3289,-1.1688,-1.1534;-3.0497,-1.8264,-1.6669;-1.38,-.4468,-2.1372;-1.9396,.3393,-2.6682;-.9318,-1.1012,-2.8983;-3.1282,-.1005,-.3985;-3.7708,-.5195,.3903;-2.4887,.6689,.1055;-3.7549,.4774,-1.092;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.942642"
                              y3="1.477852"
                              z3="1.281549"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10631"
                              y3="1.6264"
                              z3="-1.513727"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.133171"
                              y3="1.506072"
                              z3="-1.152484"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.948262"
                              y3="1.473054"
                              z3="1.272582"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.09514"
                              y3="1.628946"
                              z3="-1.524094"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122859"
                              y3="1.502544"
                              z3="-1.16769"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.033393"
                              y3="1.697844"
                              z3="-2.614153"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.211979"
                              y3="2.526877"
                              z3="-0.803091"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.054755"
                              y3="2.391782"
                              z3="0.615328"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.965529"
                              y3="3.078312"
                              z3="1.29999"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.047036"
                              y3="2.997804"
                              z3="2.384453"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.866581"
                              y3="3.870993"
                              z3="0.606175"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.652588"
                              y3="4.40201"
                              z3="1.146234"/>
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                              x3="-1.759396"
                              y3="3.985111"
                              z3="-0.785541"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.471963"
                              y3="4.601485"
                              z3="-1.337959"/>
                        <atom elementType="C"
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                              x3="-0.754865"
                              y3="3.322034"
                              z3="-1.468532"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.680716"
                              y3="3.412014"
                              z3="-2.554691"/>
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                              x3="0.501662"
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                              z3="2.575926"/>
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                              x3="0.523243"
                              y3="1.784445"
                              z3="3.349044"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.166983"
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                              z3="2.908827"/>
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                              x3="-0.529818"
                              y3="0.609874"
                              z3="2.523667"/>
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                              x3="2.336197"
                              y3="1.940136"
                              z3="1.356042"/>
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                              id="a20"
                              x3="2.642445"
                              y3="2.414573"
                              z3="0.418114"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.005726"
                              y3="1.092864"
                              z3="1.5642"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.44205"
                              y3="2.683868"
                              z3="2.164401"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.213056"
                              y3="0.190658"
                              z3="-0.475272"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.456598"
                              y3="-2.387905"
                              z3="1.167271"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.962228"
                              y3="-2.174638"
                              z3="1.156788"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.134356"
                              y3="-2.030889"
                              z3="-0.135191"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.638672"
                              y3="-2.942325"
                              z3="0.029132"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.957378"
                              y3="-2.638459"
                              z3="-1.297868"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.461607"
                              y3="-2.869085"
                              z3="-1.196956"/>
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                              id="a30"
                              x3="-1.612811"
                              y3="-2.118641"
                              z3="-0.131904"/>
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                              id="a31"
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                              id="a32"
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                              y3="-3.435237"
                              z3="1.421078"/>
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                              id="a33"
                              x3="2.167192"
                              y3="-1.093382"
                              z3="1.036616"/>
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                              id="a34"
                              x3="2.37257"
                              y3="-2.46077"
                              z3="2.137247"/>
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                              id="a35"
                              x3="3.710622"
                              y3="-2.698739"
                              z3="-0.012703"/>
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                              id="a36"
                              x3="2.572358"
                              y3="-4.024749"
                              z3="0.233209"/>
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                              id="a37"
                              x3="2.145802"
                              y3="-1.590239"
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                              y3="-3.929098"
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                              id="a42"
                              x3="-1.943895"
                              y3="-1.866415"
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                              y3="-1.169049"
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                              y3="-1.822906"
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                              y3="-0.458064"
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                              id="a46"
                              x3="-1.939571"
                              y3="0.327053"
                              z3="-2.687718"/>
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                              id="a47"
                              x3="-0.937798"
                              y3="-1.118684"
                              z3="-2.911318"/>
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                              id="a48"
                              x3="-3.120156"
                              y3="-0.093263"
                              z3="-0.408048"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.762606"
                              y3="-0.506821"
                              z3="0.383622"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.47865"
                              y3="0.676308"
                              z3="0.094261"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.745499"
                              y3="0.486469"
                              z3="-1.101288"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.95138"
                              y3="1.470897"
                              z3="1.268575"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.089369"
                              y3="1.630918"
                              z3="-1.529156"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.117524"
                              y3="1.500992"
                              z3="-1.175459"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.955946"
                              y3="1.46807"
                              z3="1.265226"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.082125"
                              y3="1.634318"
                              z3="-1.533863"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.110476"
                              y3="1.497419"
                              z3="-1.183667"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.01392"
                              y3="1.70805"
                              z3="-2.623115"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.207426"
                              y3="2.531062"
                              z3="-0.802316"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.059817"
                              y3="2.389588"
                              z3="0.616985"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.955951"
                              y3="3.073333"
                              z3="1.311365"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.029939"
                              y3="2.988373"
                              z3="2.39601"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.86205"
                              y3="3.868847"
                              z3="0.627433"/>
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                              id="a10"
                              x3="-2.644274"
                              y3="4.39739"
                              z3="1.175335"/>
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                              x3="-1.764534"
                              y3="3.988952"
                              z3="-0.764485"/>
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                              id="a12"
                              x3="-2.480989"
                              y3="4.607568"
                              z3="-1.309327"/>
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                              id="a13"
                              x3="-0.764656"
                              y3="3.329029"
                              z3="-1.457299"/>
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                              id="a14"
                              x3="-0.69817"
                              y3="3.423849"
                              z3="-2.543556"/>
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                              x3="0.518395"
                              y3="0.991514"
                              z3="2.571701"/>
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                              x3="0.547699"
                              y3="1.77965"
                              z3="3.344753"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.184386"
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                              z3="2.899185"/>
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                              x3="-0.514197"
                              y3="0.607467"
                              z3="2.527139"/>
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                              x3="2.345511"
                              y3="1.932004"
                              z3="1.339347"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.646522"
                              y3="2.406422"
                              z3="0.39973"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.01444"
                              y3="1.083001"
                              z3="1.542206"/>
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                              id="a22"
                              x3="2.458723"
                              y3="2.674812"
                              z3="2.147551"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.229308"
                              y3="0.198509"
                              z3="-0.482391"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.449678"
                              y3="-2.380745"
                              z3="1.172792"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.95553"
                              y3="-2.169483"
                              z3="1.169778"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.135271"
                              y3="-2.022926"
                              z3="-0.132221"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.636613"
                              y3="-2.938899"
                              z3="0.046148"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.962003"
                              y3="-2.634822"
                              z3="-1.284143"/>
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                              id="a29"
                              x3="0.465563"
                              y3="-2.863341"
                              z3="-1.189853"/>
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                              id="a30"
                              x3="-1.613704"
                              y3="-2.113824"
                              z3="-0.134667"/>
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                              y3="-3.428553"
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                              id="a33"
                              x3="2.162019"
                              y3="-1.088895"
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                              id="a34"
                              x3="2.360368"
                              y3="-2.455758"
                              z3="2.152498"/>
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                              id="a35"
                              x3="3.709037"
                              y3="-2.696552"
                              z3="0.009386"/>
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                              id="a36"
                              x3="2.568088"
                              y3="-4.021154"
                              z3="0.25041"/>
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                              id="a37"
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                              y3="-1.587159"
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                              id="a38"
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                              id="a40"
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                              id="a41"
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                              id="a42"
                              x3="-1.949477"
                              y3="-1.853512"
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                              x3="-2.329806"
                              y3="-1.174731"
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                              id="a44"
                              x3="-3.052182"
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                              z3="-2.165628"/>
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                              id="a46"
                              x3="-1.937527"
                              y3="0.314658"
                              z3="-2.705013"/>
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                              id="a47"
                              x3="-0.931669"
                              y3="-1.129517"
                              z3="-2.919426"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.129542"
                              y3="-0.097927"
                              z3="-0.434415"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.774661"
                              y3="-0.509736"
                              z3="0.35597"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.496387"
                              y3="0.67899"
                              z3="0.067598"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.753634"
                              y3="0.47346"
                              z3="-1.135651"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9559,1.4681,1.2652;1.0821,1.6343,-1.5339;2.1105,1.4974,-1.1837;1.0139,1.7081,-2.6231;.2074,2.5311,-.8023;.0598,2.3896,.617;-.956,3.0733,1.3114;-1.0299,2.9884,2.396;-1.862,3.8688,.6274;-2.6443,4.3974,1.1753;-1.7645,3.989,-.7645;-2.481,4.6076,-1.3093;-.7647,3.329,-1.4573;-.6982,3.4238,-2.5436;.5184,.9915,2.5717;.5477,1.7796,3.3448;1.1844,.1811,2.8992;-.5142,.6075,2.5271;2.3455,1.932,1.3393;2.6465,2.4064,.3997;3.0144,1.083,1.5422;2.4587,2.6748,2.1476;-.2293,.1985,-.4824;.4497,-2.3807,1.1728;1.9555,-2.1695,1.1698;-.1353,-2.0229,-.1322;2.6366,-2.9389,.0461;1.962,-2.6348,-1.2841;.4656,-2.8633,-1.1899;-1.6137,-2.1138,-.1347;-.0249,-1.7594,1.9501;.1948,-3.4286,1.4233;2.162,-1.0889,1.0492;2.3604,-2.4558,2.1525;3.709,-2.6966,.0094;2.5681,-4.0212,.2504;2.1531,-1.5872,-1.5848;2.3718,-3.2629,-2.089;-.0336,-2.6434,-2.1395;.2541,-3.9227,-.9449;-1.9025,-3.1699,-.2726;-1.9495,-1.8535,.8842;-2.3298,-1.1747,-1.1776;-3.0522,-1.8346,-1.6858;-1.3792,-.467,-2.1656;-1.9375,.3147,-2.705;-.9317,-1.1295,-2.9194;-3.1295,-.0979,-.4344;-3.7747,-.5097,.356;-2.4964,.679,.0676;-3.7536,.4735,-1.1357;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.954058"
                              y3="1.468983"
                              z3="1.269088"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.087285"
                              y3="1.632798"
                              z3="-1.529929"/>
                        <atom elementType="H"
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                              x3="2.115011"
                              y3="1.496187"
                              z3="-1.177698"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.949149"
                              y3="1.472576"
                              z3="1.277883"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.09928"
                              y3="1.628345"
                              z3="-1.52015"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.125795"
                              y3="1.495115"
                              z3="-1.162864"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.038935"
                              y3="1.698913"
                              z3="-2.610202"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.219638"
                              y3="2.529888"
                              z3="-0.798844"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.059631"
                              y3="2.39335"
                              z3="0.619422"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.961199"
                              y3="3.080355"
                              z3="1.302839"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.045369"
                              y3="2.998103"
                              z3="2.386968"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.85914"
                              y3="3.876127"
                              z3="0.60842"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.645502"
                              y3="4.407424"
                              z3="1.147685"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.748082"
                              y3="3.993303"
                              z3="-0.782692"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.457892"
                              y3="4.612478"
                              z3="-1.335517"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.743579"
                              y3="3.329124"
                              z3="-1.464714"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.667038"
                              y3="3.420829"
                              z3="-2.550564"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.499632"
                              y3="0.99684"
                              z3="2.580547"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.52178"
                              y3="1.785147"
                              z3="3.353692"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.162707"
                              y3="0.186519"
                              z3="2.914382"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.532597"
                              y3="0.612718"
                              z3="2.526907"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.338194"
                              y3="1.935854"
                              z3="1.363303"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.648113"
                              y3="2.406742"
                              z3="0.424784"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.004664"
                              y3="1.087173"
                              z3="1.575362"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.444392"
                              y3="2.681475"
                              z3="2.169887"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.218654"
                              y3="0.197131"
                              z3="-0.474239"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.465618"
                              y3="-2.382387"
                              z3="1.168685"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.971059"
                              y3="-2.169009"
                              z3="1.149226"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.132298"
                              y3="-2.024946"
                              z3="-0.130455"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.640103"
                              y3="-2.939219"
                              z3="0.018739"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.950122"
                              y3="-2.639521"
                              z3="-1.304813"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.454692"
                              y3="-2.867895"
                              z3="-1.19333"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.610426"
                              y3="-2.107013"
                              z3="-0.116596"/>
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                              id="a31"
                              x3="-0.001979"
                              y3="-1.761767"
                              z3="1.95077"/>
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                              id="a32"
                              x3="0.214814"
                              y3="-3.430682"
                              z3="1.421194"/>
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                              id="a33"
                              x3="2.175059"
                              y3="-1.088004"
                              z3="1.026136"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.387359"
                              y3="-2.454007"
                              z3="2.127505"/>
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                              id="a35"
                              x3="3.711666"
                              y3="-2.695399"
                              z3="-0.03101"/>
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                              id="a36"
                              x3="2.575672"
                              y3="-4.02111"
                              z3="0.22626"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.137347"
                              y3="-1.592639"
                              z3="-1.610712"/>
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                              id="a38"
                              x3="2.351499"
                              y3="-3.269811"
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                              id="a39"
                              x3="-0.055441"
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                              z3="-2.137541"/>
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                              id="a40"
                              x3="0.245338"
                              y3="-3.926621"
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                              id="a41"
                              x3="-1.909489"
                              y3="-3.163335"
                              z3="-0.229926"/>
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                              id="a42"
                              x3="-1.932227"
                              y3="-1.825053"
                              z3="0.901337"/>
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                              x3="-2.331427"
                              y3="-1.181402"
                              z3="-1.1688"/>
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                              id="a44"
                              x3="-3.040267"
                              y3="-1.850188"
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                              x3="-1.383703"
                              y3="-0.459176"
                              z3="-2.150093"/>
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                              id="a46"
                              x3="-1.946856"
                              y3="0.321734"
                              z3="-2.685405"/>
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                              id="a47"
                              x3="-0.93013"
                              y3="-1.113139"
                              z3="-2.908033"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.148649"
                              y3="-0.115416"
                              z3="-0.430406"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.793065"
                              y3="-0.534698"
                              z3="0.356711"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.521501"
                              y3="0.66474"
                              z3="0.07298"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.775746"
                              y3="0.449642"
                              z3="-1.134069"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9491,1.4726,1.2779;1.0993,1.6283,-1.5201;2.1258,1.4951,-1.1629;1.0389,1.6989,-2.6102;.2196,2.5299,-.7988;.0596,2.3933,.6194;-.9612,3.0804,1.3028;-1.0454,2.9981,2.387;-1.8591,3.8761,.6084;-2.6455,4.4074,1.1477;-1.7481,3.9933,-.7827;-2.4579,4.6125,-1.3355;-.7436,3.3291,-1.4647;-.667,3.4208,-2.5506;.4996,.9968,2.5805;.5218,1.7851,3.3537;1.1627,.1865,2.9144;-.5326,.6127,2.5269;2.3382,1.9359,1.3633;2.6481,2.4067,.4248;3.0047,1.0872,1.5754;2.4444,2.6815,2.1699;-.2187,.1971,-.4742;.4656,-2.3824,1.1687;1.9711,-2.169,1.1492;-.1323,-2.0249,-.1305;2.6401,-2.9392,.0187;1.9501,-2.6395,-1.3048;.4547,-2.8679,-1.1933;-1.6104,-2.107,-.1166;-.002,-1.7618,1.9508;.2148,-3.4307,1.4212;2.1751,-1.088,1.0261;2.3874,-2.454,2.1275;3.7117,-2.6954,-.031;2.5757,-4.0211,.2263;2.1373,-1.5926,-1.6107;2.3515,-3.2698,-2.1122;-.0554,-2.6492,-2.1375;.2453,-3.9266,-.9441;-1.9095,-3.1633,-.2299;-1.9322,-1.8251,.9013;-2.3314,-1.1814,-1.1688;-3.0403,-1.8502,-1.6843;-1.3837,-.4592,-2.1501;-1.9469,.3217,-2.6854;-.9301,-1.1131,-2.908;-3.1486,-.1154,-.4304;-3.7931,-.5347,.3567;-2.5215,.6647,.073;-3.7757,.4496,-1.1341;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.946148"
                              y3="1.474068"
                              z3="1.281606"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105998"
                              y3="1.625025"
                              z3="-1.514854"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.131809"
                              y3="1.494208"
                              z3="-1.154475"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.949869"
                              y3="1.468866"
                              z3="1.273118"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095842"
                              y3="1.626606"
                              z3="-1.524576"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122322"
                              y3="1.490608"
                              z3="-1.168271"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.034556"
                              y3="1.698208"
                              z3="-2.614501"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.218787"
                              y3="2.528875"
                              z3="-0.801452"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.060547"
                              y3="2.391691"
                              z3="0.616791"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.957877"
                              y3="3.080562"
                              z3="1.302024"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.040476"
                              y3="2.99808"
                              z3="2.386251"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.85547"
                              y3="3.878224"
                              z3="0.609391"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.639929"
                              y3="4.410841"
                              z3="1.150123"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.746526"
                              y3="3.995519"
                              z3="-0.781889"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.45613"
                              y3="4.61609"
                              z3="-1.333417"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.744198"
                              y3="3.329888"
                              z3="-1.46564"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.669048"
                              y3="3.421962"
                              z3="-2.551559"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.5015"
                              y3="0.993484"
                              z3="2.576339"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.526418"
                              y3="1.781494"
                              z3="3.349694"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.163496"
                              y3="0.181781"
                              z3="2.908859"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.531518"
                              y3="0.611357"
                              z3="2.524097"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.339665"
                              y3="1.930226"
                              z3="1.356638"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.649184"
                              y3="2.40013"
                              z3="0.417488"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.005184"
                              y3="1.080722"
                              z3="1.56837"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.4479"
                              y3="2.676108"
                              z3="2.162707"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.223785"
                              y3="0.19681"
                              z3="-0.478568"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.45942"
                              y3="-2.384324"
                              z3="1.169742"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.964325"
                              y3="-2.166824"
                              z3="1.157179"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.134726"
                              y3="-2.02466"
                              z3="-0.130658"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.6404"
                              y3="-2.931579"
                              z3="0.027214"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.955153"
                              y3="-2.629153"
                              z3="-1.298127"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.459984"
                              y3="-2.862382"
                              z3="-1.193711"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.612673"
                              y3="-2.114848"
                              z3="-0.123196"/>
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                              x3="-0.013159"
                              y3="-1.767753"
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                              id="a32"
                              x3="0.210898"
                              y3="-3.434309"
                              z3="1.417426"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.165823"
                              y3="-1.085024"
                              z3="1.037966"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.377202"
                              y3="-2.453654"
                              z3="2.136378"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.71149"
                              y3="-2.684635"
                              z3="-0.017117"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.578055"
                              y3="-4.014351"
                              z3="0.230716"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.140781"
                              y3="-1.580678"
                              z3="-1.599643"/>
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                              x3="2.361593"
                              y3="-3.255381"
                              z3="-2.106188"/>
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                              id="a39"
                              x3="-0.046666"
                              y3="-2.642383"
                              z3="-2.139448"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.252994"
                              y3="-3.922549"
                              z3="-0.948682"/>
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                              id="a41"
                              x3="-1.903934"
                              y3="-3.17172"
                              z3="-0.250205"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.940598"
                              y3="-1.846498"
                              z3="0.89623"/>
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                              x3="-2.334798"
                              y3="-1.182013"
                              z3="-1.167545"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.050455"
                              y3="-1.846472"
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                              x3="-1.388452"
                              y3="-0.46286"
                              z3="-2.153839"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.952061"
                              y3="0.318469"
                              z3="-2.688224"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.939142"
                              y3="-1.118668"
                              z3="-2.912652"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.143141"
                              y3="-0.113209"
                              z3="-0.422672"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.785319"
                              y3="-0.531018"
                              z3="0.367017"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.511969"
                              y3="0.664712"
                              z3="0.079597"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.771336"
                              y3="0.455633"
                              z3="-1.122312"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9499,1.4689,1.2731;1.0958,1.6266,-1.5246;2.1223,1.4906,-1.1683;1.0346,1.6982,-2.6145;.2188,2.5289,-.8015;.0605,2.3917,.6168;-.9579,3.0806,1.302;-1.0405,2.9981,2.3863;-1.8555,3.8782,.6094;-2.6399,4.4108,1.1501;-1.7465,3.9955,-.7819;-2.4561,4.6161,-1.3334;-.7442,3.3299,-1.4656;-.669,3.422,-2.5516;.5015,.9935,2.5763;.5264,1.7815,3.3497;1.1635,.1818,2.9089;-.5315,.6114,2.5241;2.3397,1.9302,1.3566;2.6492,2.4001,.4175;3.0052,1.0807,1.5684;2.4479,2.6761,2.1627;-.2238,.1968,-.4786;.4594,-2.3843,1.1697;1.9643,-2.1668,1.1572;-.1347,-2.0247,-.1307;2.6404,-2.9316,.0272;1.9552,-2.6292,-1.2981;.46,-2.8624,-1.1937;-1.6127,-2.1148,-.1232;-.0132,-1.7678,1.952;.2109,-3.4343,1.4174;2.1658,-1.085,1.038;2.3772,-2.4537,2.1364;3.7115,-2.6846,-.0171;2.5781,-4.0144,.2307;2.1408,-1.5807,-1.5996;2.3616,-3.2554,-2.1062;-.0467,-2.6424,-2.1394;.253,-3.9225,-.9487;-1.9039,-3.1717,-.2502;-1.9406,-1.8465,.8962;-2.3348,-1.182,-1.1675;-3.0505,-1.8465,-1.6792;-1.3885,-.4629,-2.1538;-1.9521,.3185,-2.6882;-.9391,-1.1187,-2.9127;-3.1431,-.1132,-.4227;-3.7853,-.531,.367;-2.512,.6647,.0796;-3.7713,.4556,-1.1223;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.947309"
                              y3="1.470611"
                              z3="1.277545"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101937"
                              y3="1.62442"
                              z3="-1.51958"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127814"
                              y3="1.490168"
                              z3="-1.160741"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.942049"
                              y3="1.474295"
                              z3="1.28583"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.114539"
                              y3="1.619273"
                              z3="-1.509503"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.139186"
                              y3="1.489006"
                              z3="-1.145403"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.06196"
                              y3="1.687021"
                              z3="-2.600282"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.231221"
                              y3="2.52646"
                              z3="-0.798423"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.059156"
                              y3="2.395643"
                              z3="0.618319"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.964879"
                              y3="3.088504"
                              z3="1.290799"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.058837"
                              y3="3.00981"
                              z3="2.374398"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.853326"
                              y3="3.885837"
                              z3="0.586011"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.642354"
                              y3="4.42183"
                              z3="1.116687"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.7293"
                              y3="3.998869"
                              z3="-0.804297"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.431433"
                              y3="4.619566"
                              z3="-1.365144"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.721782"
                              y3="3.328186"
                              z3="-1.475353"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.635231"
                              y3="3.416078"
                              z3="-2.560757"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.481351"
                              y3="1.000058"
                              z3="2.585168"/>
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                              x3="0.497931"
                              y3="1.788714"
                              z3="3.358108"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.140906"
                              y3="0.189253"
                              z3="2.92495"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.550852"
                              y3="0.616883"
                              z3="2.523448"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.330911"
                              y3="1.935972"
                              z3="1.380914"/>
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                              id="a20"
                              x3="2.649235"
                              y3="2.402348"
                              z3="0.442929"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.994415"
                              y3="1.087328"
                              z3="1.602217"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.431406"
                              y3="2.684939"
                              z3="2.185143"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.210199"
                              y3="0.193039"
                              z3="-0.469477"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.474373"
                              y3="-2.388614"
                              z3="1.16454"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.97871"
                              y3="-2.168369"
                              z3="1.136531"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.132165"
                              y3="-2.028861"
                              z3="-0.129984"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.643718"
                              y3="-2.932508"
                              z3="-0.000538"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.944217"
                              y3="-2.632711"
                              z3="-1.319153"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.450167"
                              y3="-2.866742"
                              z3="-1.199263"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.609673"
                              y3="-2.111778"
                              z3="-0.107712"/>
                        <atom elementType="H"
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                              x3="0.008277"
                              y3="-1.773043"
                              z3="1.951523"/>
                        <atom elementType="H"
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                              x3="0.229964"
                              y3="-3.439111"
                              z3="1.414047"/>
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                              x3="2.177508"
                              y3="-1.085948"
                              z3="1.0159"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.402568"
                              y3="-2.454432"
                              z3="2.111232"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.713874"
                              y3="-2.683933"
                              z3="-0.056609"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.585344"
                              y3="-4.015175"
                              z3="0.204711"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.125972"
                              y3="-1.584429"
                              z3="-1.623941"/>
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                              id="a38"
                              x3="2.343213"
                              y3="-3.259552"
                              z3="-2.130437"/>
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                              id="a39"
                              x3="-0.066708"
                              y3="-2.646228"
                              z3="-2.139505"/>
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                              id="a40"
                              x3="0.245595"
                              y3="-3.926946"
                              z3="-0.952495"/>
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                              id="a41"
                              x3="-1.909124"
                              y3="-3.168458"
                              z3="-0.216854"/>
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                              id="a42"
                              x3="-1.924933"
                              y3="-1.828664"
                              z3="0.911955"/>
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                              x3="-2.337161"
                              y3="-1.186942"
                              z3="-1.155515"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.042818"
                              y3="-1.856336"
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                              x3="-1.394115"
                              y3="-0.451957"
                              z3="-2.136394"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.962367"
                              y3="0.329797"
                              z3="-2.664916"/>
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                              id="a47"
                              x3="-0.94039"
                              y3="-1.098799"
                              z3="-2.900715"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.158793"
                              y3="-0.129372"
                              z3="-0.40998"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.798881"
                              y3="-0.555499"
                              z3="0.377052"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.531469"
                              y3="0.649843"
                              z3="0.093846"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.790982"
                              y3="0.435858"
                              z3="-1.108943"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.942,1.4743,1.2858;1.1145,1.6193,-1.5095;2.1392,1.489,-1.1454;1.062,1.687,-2.6003;.2312,2.5265,-.7984;.0592,2.3956,.6183;-.9649,3.0885,1.2908;-1.0588,3.0098,2.3744;-1.8533,3.8858,.586;-2.6424,4.4218,1.1167;-1.7293,3.9989,-.8043;-2.4314,4.6196,-1.3651;-.7218,3.3282,-1.4754;-.6352,3.4161,-2.5608;.4814,1.0001,2.5852;.4979,1.7887,3.3581;1.1409,.1893,2.9249;-.5509,.6169,2.5234;2.3309,1.936,1.3809;2.6492,2.4023,.4429;2.9944,1.0873,1.6022;2.4314,2.6849,2.1851;-.2102,.193,-.4695;.4744,-2.3886,1.1645;1.9787,-2.1684,1.1365;-.1322,-2.0289,-.13;2.6437,-2.9325,-.0005;1.9442,-2.6327,-1.3192;.4502,-2.8667,-1.1993;-1.6097,-2.1118,-.1077;.0083,-1.773,1.9515;.23,-3.4391,1.414;2.1775,-1.0859,1.0159;2.4026,-2.4544,2.1112;3.7139,-2.6839,-.0566;2.5853,-4.0152,.2047;2.126,-1.5844,-1.6239;2.3432,-3.2596,-2.1304;-.0667,-2.6462,-2.1395;.2456,-3.9269,-.9525;-1.9091,-3.1685,-.2169;-1.9249,-1.8287,.912;-2.3372,-1.1869,-1.1555;-3.0428,-1.8563,-1.6747;-1.3941,-.452,-2.1364;-1.9624,.3298,-2.6649;-.9404,-1.0988,-2.9007;-3.1588,-.1294,-.41;-3.7989,-.5555,.3771;-2.5315,.6498,.0938;-3.791,.4359,-1.1089;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944084"
                              y3="1.471546"
                              z3="1.281622"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.109044"
                              y3="1.6204"
                              z3="-1.514411"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.134028"
                              y3="1.487281"
                              z3="-1.152424"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.939011"
                              y3="1.474197"
                              z3="1.289143"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.121291"
                              y3="1.61533"
                              z3="-1.5059"/>
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                              id="a3"
                              x3="2.145036"
                              y3="1.484859"
                              z3="-1.139175"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.071856"
                              y3="1.682294"
                              z3="-2.59694"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.237605"
                              y3="2.525658"
                              z3="-0.798619"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.060334"
                              y3="2.396757"
                              z3="0.617613"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.964497"
                              y3="3.092564"
                              z3="1.285745"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.062747"
                              y3="3.014903"
                              z3="2.369039"/>
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                              x3="-1.848176"
                              y3="3.891677"
                              z3="0.576958"/>
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                              id="a10"
                              x3="-2.637896"
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                              z3="1.104249"/>
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                              x3="-1.71847"
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                              z3="-0.812908"/>
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                              id="a12"
                              x3="-2.416768"
                              y3="4.625926"
                              z3="-1.376786"/>
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                              x3="-0.710315"
                              y3="3.32969"
                              z3="-1.479713"/>
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                              x3="-0.619503"
                              y3="3.416477"
                              z3="-2.564853"/>
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                              x3="0.472608"
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                              y3="1.790119"
                              z3="3.359689"/>
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                              z3="2.929492"/>
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                              x3="-0.559961"
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                              z3="2.521466"/>
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                              x3="2.328262"
                              y3="1.933626"
                              z3="1.388883"/>
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                              x3="2.651079"
                              y3="2.397653"
                              z3="0.451258"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.989431"
                              y3="1.084283"
                              z3="1.614424"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.42686"
                              y3="2.683938"
                              z3="2.192097"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.20779"
                              y3="0.192687"
                              z3="-0.468355"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.478475"
                              y3="-2.390186"
                              z3="1.162996"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.982214"
                              y3="-2.166424"
                              z3="1.13118"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.13216"
                              y3="-2.029351"
                              z3="-0.129352"/>
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                              x3="2.64563"
                              y3="-2.927561"
                              z3="-0.008881"/>
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                              id="a28"
                              x3="1.941649"
                              y3="-2.627978"
                              z3="-1.325199"/>
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                              x3="0.448345"
                              y3="-2.865018"
                              z3="-1.201348"/>
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                              y3="-2.113848"
                              z3="-0.102944"/>
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                              y3="-3.441882"
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                              y3="-1.083346"
                              z3="1.011692"/>
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                              y3="-2.452935"
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                              y3="-2.676436"
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                              y3="-4.010597"
                              z3="0.195285"/>
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                              y3="-1.829101"
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                              y3="-1.093378"
                              z3="-2.896763"/>
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                              x3="-3.166911"
                              y3="-0.139289"
                              z3="-0.402885"/>
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                              id="a49"
                              x3="-3.805121"
                              y3="-0.569637"
                              z3="0.383405"/>
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                              id="a50"
                              x3="-2.541223"
                              y3="0.640432"
                              z3="0.101736"/>
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                              id="a51"
                              x3="-3.801657"
                              y3="0.424615"
                              z3="-1.100608"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.940188"
                              y3="1.471482"
                              z3="1.285107"/>
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                              x3="1.116621"
                              y3="1.615705"
                              z3="-1.510608"/>
                        <atom elementType="H"
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                              x3="2.14065"
                              y3="1.483016"
                              z3="-1.145575"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.943008"
                              y3="1.46722"
                              z3="1.276736"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.107897"
                              y3="1.61665"
                              z3="-1.519928"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.132658"
                              y3="1.480736"
                              z3="-1.158324"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.052869"
                              y3="1.686718"
                              z3="-2.610407"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.229768"
                              y3="2.524936"
                              z3="-0.804465"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.061633"
                              y3="2.392354"
                              z3="0.61264"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.957552"
                              y3="3.088294"
                              z3="1.289446"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.047949"
                              y3="3.008683"
                              z3="2.373265"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.845809"
                              y3="3.889386"
                              z3="0.58884"/>
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                              id="a10"
                              x3="-2.631024"
                              y3="4.427568"
                              z3="1.122949"/>
                        <atom elementType="C"
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                              x3="-1.726584"
                              y3="4.00316"
                              z3="-0.80187"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.428772"
                              y3="4.626607"
                              z3="-1.359608"/>
                        <atom elementType="C"
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                              x3="-0.723491"
                              y3="3.330144"
                              z3="-1.477165"/>
                        <atom elementType="H"
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                              x3="-0.640358"
                              y3="3.419204"
                              z3="-2.562743"/>
                        <atom elementType="C"
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                              x3="0.4835"
                              y3="0.994111"
                              z3="2.576965"/>
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                              x3="0.505356"
                              y3="1.782314"
                              z3="3.350222"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.140373"
                              y3="0.18035"
                              z3="2.9147"/>
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                              id="a18"
                              x3="-0.550387"
                              y3="0.615304"
                              z3="2.517376"/>
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                              id="a19"
                              x3="2.333472"
                              y3="1.924567"
                              z3="1.369251"/>
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                              id="a20"
                              x3="2.651844"
                              y3="2.389217"
                              z3="0.430419"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.994662"
                              y3="1.074004"
                              z3="1.590086"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.437672"
                              y3="2.673723"
                              z3="2.172823"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.21955"
                              y3="0.192974"
                              z3="-0.478989"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.463338"
                              y3="-2.391323"
                              z3="1.166305"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.966786"
                              y3="-2.164181"
                              z3="1.151752"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.135775"
                              y3="-2.027779"
                              z3="-0.130889"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.645004"
                              y3="-2.918691"
                              z3="0.016135"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.954928"
                              y3="-2.613806"
                              z3="-1.306163"/>
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                              id="a29"
                              x3="0.461256"
                              y3="-2.856396"
                              z3="-1.199939"/>
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                              id="a30"
                              x3="-1.613486"
                              y3="-2.126493"
                              z3="-0.120811"/>
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                              id="a31"
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                              y3="-1.782761"
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                              y3="-3.444669"
                              z3="1.407178"/>
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                              id="a33"
                              x3="2.161481"
                              y3="-1.080463"
                              z3="1.038174"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.383737"
                              y3="-2.453665"
                              z3="2.128432"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.714422"
                              y3="-2.664808"
                              z3="-0.029413"/>
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                              id="a36"
                              x3="2.589924"
                              y3="-4.002876"
                              z3="0.214093"/>
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                              id="a37"
                              x3="2.134139"
                              y3="-1.562721"
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                              id="a40"
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                              y3="-3.183983"
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                              id="a42"
                              x3="-1.940233"
                              y3="-1.869876"
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                              x3="-2.34407"
                              y3="-1.187754"
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                              id="a44"
                              x3="-3.063044"
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                              y3="-0.460453"
                              z3="-2.14318"/>
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                              id="a46"
                              x3="-1.974323"
                              y3="0.321501"
                              z3="-2.670262"/>
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                              id="a47"
                              x3="-0.959571"
                              y3="-1.11184"
                              z3="-2.908519"/>
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                              id="a48"
                              x3="-3.149061"
                              y3="-0.123759"
                              z3="-0.395609"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.785077"
                              y3="-0.546081"
                              z3="0.396673"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.513522"
                              y3="0.651051"
                              z3="0.105707"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.783162"
                              y3="0.449013"
                              z3="-1.086687"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.945107"
                              y3="1.465149"
                              z3="1.272329"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.102442"
                              y3="1.617755"
                              z3="-1.524934"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127678"
                              y3="1.479832"
                              z3="-1.165564"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.950852"
                              y3="1.46134"
                              z3="1.264535"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090144"
                              y3="1.621822"
                              z3="-1.535331"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.116383"
                              y3="1.47771"
                              z3="-1.181642"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.02657"
                              y3="1.696135"
                              z3="-2.624925"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.219984"
                              y3="2.527149"
                              z3="-0.807857"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.06493"
                              y3="2.388579"
                              z3="0.610763"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.948175"
                              y3="3.081698"
                              z3="1.299752"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.027906"
                              y3="2.998351"
                              z3="2.38411"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.844103"
                              y3="3.884357"
                              z3="0.610878"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.624362"
                              y3="4.420075"
                              z3="1.154624"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.738914"
                              y3="4.00258"
                              z3="-0.780654"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.447342"
                              y3="4.626984"
                              z3="-1.32938"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.741644"
                              y3="3.333246"
                              z3="-1.468143"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.669293"
                              y3="3.426429"
                              z3="-2.554159"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.502452"
                              y3="0.988213"
                              z3="2.568613"/>
                        <atom elementType="H"
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                              x3="0.533047"
                              y3="1.776094"
                              z3="3.341889"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.160628"
                              y3="0.172991"
                              z3="2.899892"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.532594"
                              y3="0.611499"
                              z3="2.518144"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.342731"
                              y3="1.916644"
                              z3="1.345967"/>
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                              id="a20"
                              x3="2.653904"
                              y3="2.382562"
                              z3="0.405369"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.004532"
                              y3="1.064717"
                              z3="1.559559"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.454895"
                              y3="2.664102"
                              z3="2.150036"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.235564"
                              y3="0.197698"
                              z3="-0.488667"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.449149"
                              y3="-2.387537"
                              z3="1.17179"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.952824"
                              y3="-2.161856"
                              z3="1.172715"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.138162"
                              y3="-2.022194"
                              z3="-0.130432"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.642295"
                              y3="-2.915209"
                              z3="0.043253"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.966103"
                              y3="-2.606302"
                              z3="-1.285134"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.471515"
                              y3="-2.848713"
                              z3="-1.194547"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.616034"
                              y3="-2.129591"
                              z3="-0.134731"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.03339"
                              y3="-1.780413"
                              z3="1.955204"/>
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                              id="a32"
                              x3="0.205852"
                              y3="-3.441407"
                              z3="1.407926"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.149309"
                              y3="-1.078544"
                              z3="1.061604"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.359177"
                              y3="-2.453061"
                              z3="2.153359"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.712389"
                              y3="-2.662308"
                              z3="0.009501"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.584006"
                              y3="-3.999788"
                              z3="0.238104"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.148769"
                              y3="-1.554627"
                              z3="-1.577389"/>
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                              id="a38"
                              x3="2.382051"
                              y3="-3.224106"
                              z3="-2.094851"/>
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                              id="a39"
                              x3="-0.028386"
                              y3="-2.625207"
                              z3="-2.14297"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.269068"
                              y3="-3.911809"
                              z3="-0.958604"/>
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                              id="a41"
                              x3="-1.891537"
                              y3="-3.187337"
                              z3="-0.286457"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.955057"
                              y3="-1.886116"
                              z3="0.886898"/>
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                              x3="-2.343392"
                              y3="-1.186021"
                              z3="-1.164996"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.06896"
                              y3="-1.84477"
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                              id="a45"
                              x3="-1.403897"
                              y3="-0.470806"
                              z3="-2.159032"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.971486"
                              y3="0.309929"
                              z3="-2.690361"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.962207"
                              y3="-1.128867"
                              z3="-2.920249"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.139691"
                              y3="-0.114293"
                              z3="-0.408928"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.776266"
                              y3="-0.530689"
                              z3="0.385959"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.50322"
                              y3="0.661683"
                              z3="0.090442"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.771975"
                              y3="0.458983"
                              z3="-1.101263"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.952859"
                              y3="1.460937"
                              z3="1.264222"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.087493"
                              y3="1.622925"
                              z3="-1.535989"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113736"
                              y3="1.47604"
                              z3="-1.183578"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.950934"
                              y3="1.462414"
                              z3="1.270682"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.094264"
                              y3="1.621177"
                              z3="-1.529399"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.119436"
                              y3="1.473066"
                              z3="-1.174308"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032486"
                              y3="1.695929"
                              z3="-2.619088"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.225938"
                              y3="2.529484"
                              z3="-0.803117"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.067807"
                              y3="2.390735"
                              z3="0.615245"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.946412"
                              y3="3.084314"
                              z3="1.302104"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.029064"
                              y3="3.00023"
                              z3="2.38619"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.839513"
                              y3="3.888809"
                              z3="0.611568"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.62061"
                              y3="4.424874"
                              z3="1.153768"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.730154"
                              y3="4.008723"
                              z3="-0.779451"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.436043"
                              y3="4.63493"
                              z3="-1.329386"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.732273"
                              y3="3.338269"
                              z3="-1.465013"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.65716"
                              y3="3.432158"
                              z3="-2.55078"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.500134"
                              y3="0.990379"
                              z3="2.574232"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.530285"
                              y3="1.778528"
                              z3="3.347274"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.157086"
                              y3="0.174674"
                              z3="2.906769"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.535195"
                              y3="0.614525"
                              z3="2.522491"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.343467"
                              y3="1.915357"
                              z3="1.353736"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.657023"
                              y3="2.379385"
                              z3="0.412992"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.003367"
                              y3="1.062551"
                              z3="1.569597"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.455682"
                              y3="2.663735"
                              z3="2.156948"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.238484"
                              y3="0.202463"
                              z3="-0.484998"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.458115"
                              y3="-2.38206"
                              z3="1.172042"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.961933"
                              y3="-2.157817"
                              z3="1.163324"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.136058"
                              y3="-2.018203"
                              z3="-0.12742"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.6432"
                              y3="-2.915472"
                              z3="0.031654"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.958654"
                              y3="-2.61107"
                              z3="-1.293584"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.464206"
                              y3="-2.850332"
                              z3="-1.192251"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.613654"
                              y3="-2.119033"
                              z3="-0.121118"/>
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                              id="a31"
                              x3="-0.019632"
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                              id="a32"
                              x3="0.215612"
                              y3="-3.435632"
                              z3="1.410364"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.158633"
                              y3="-1.074989"
                              z3="1.048194"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.374138"
                              y3="-2.447026"
                              z3="2.142117"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.713242"
                              y3="-2.663551"
                              z3="-0.010161"/>
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                              id="a36"
                              x3="2.585464"
                              y3="-3.999292"
                              z3="0.230886"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.140825"
                              y3="-1.560953"
                              z3="-1.591352"/>
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                              y3="-3.23314"
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                              id="a39"
                              x3="-0.041608"
                              y3="-2.629961"
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                              id="a40"
                              x3="0.261094"
                              y3="-3.911971"
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                              id="a41"
                              x3="-1.897005"
                              y3="-3.178579"
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                              id="a42"
                              x3="-1.943917"
                              y3="-1.849246"
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                        <atom elementType="C"
                              id="a43"
                              x3="-2.342863"
                              y3="-1.195537"
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                              id="a44"
                              x3="-3.050904"
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                              x3="-1.403324"
                              y3="-0.469648"
                              z3="-2.154966"/>
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                              id="a46"
                              x3="-1.974291"
                              y3="0.307729"
                              z3="-2.687539"/>
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                              id="a47"
                              x3="-0.951726"
                              y3="-1.121481"
                              z3="-2.915782"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.163385"
                              y3="-0.133059"
                              z3="-0.427508"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.802579"
                              y3="-0.555066"
                              z3="0.362367"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.539348"
                              y3="0.651033"
                              z3="0.074107"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.796209"
                              y3="0.428506"
                              z3="-1.128858"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.948725"
                              y3="1.464271"
                              z3="1.275037"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.100181"
                              y3="1.618767"
                              z3="-1.524549"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124766"
                              y3="1.472167"
                              z3="-1.167016"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.946871"
                              y3="1.463365"
                              z3="1.275134"/>
                        <atom elementType="C"
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                              x3="1.102525"
                              y3="1.616146"
                              z3="-1.523817"/>
                        <atom elementType="H"
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                              x3="2.126704"
                              y3="1.469734"
                              z3="-1.164946"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.044959"
                              y3="1.689096"
                              z3="-2.613936"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.232196"
                              y3="2.527609"
                              z3="-0.803148"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.067567"
                              y3="2.392058"
                              z3="0.614579"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.948281"
                              y3="3.088922"
                              z3="1.295575"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.036168"
                              y3="3.006849"
                              z3="2.379411"/>
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                              id="a9"
                              x3="-1.836237"
                              y3="3.894262"
                              z3="0.599386"/>
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                              id="a10"
                              x3="-2.618715"
                              y3="4.432976"
                              z3="1.136956"/>
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                              x3="-1.719963"
                              y3="4.011774"
                              z3="-0.791269"/>
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                              id="a12"
                              x3="-2.42173"
                              y3="4.638792"
                              z3="-1.345525"/>
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                              x3="-0.720546"
                              y3="3.337695"
                              z3="-1.471009"/>
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                              x3="-0.640131"
                              y3="3.429434"
                              z3="-2.556575"/>
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                              y3="0.992062"
                              z3="2.576742"/>
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                              y3="1.780288"
                              z3="3.349827"/>
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                              z3="2.912484"/>
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                              id="a18"
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                              y3="0.616886"
                              z3="2.520364"/>
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                              x3="2.339333"
                              y3="1.915334"
                              z3="1.363762"/>
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                              x3="2.657522"
                              y3="2.377274"
                              z3="0.423528"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.99758"
                              y3="1.062455"
                              z3="1.58432"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.448438"
                              y3="2.665196"
                              z3="2.166028"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.233861"
                              y3="0.20033"
                              z3="-0.482237"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.462811"
                              y3="-2.38525"
                              z3="1.169549"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.966048"
                              y3="-2.157291"
                              z3="1.156282"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.136011"
                              y3="-2.020444"
                              z3="-0.12752"/>
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                              id="a27"
                              x3="2.645238"
                              y3="-2.911658"
                              z3="0.02112"/>
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                              id="a28"
                              x3="1.95557"
                              y3="-2.607329"
                              z3="-1.301526"/>
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                              id="a29"
                              x3="0.461889"
                              y3="-2.849845"
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                              x3="-1.613328"
                              y3="-2.12197"
                              z3="-0.116719"/>
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                              y3="-3.439835"
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                              x3="2.159902"
                              y3="-1.073712"
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                              id="a34"
                              x3="2.382296"
                              y3="-2.447016"
                              z3="2.133202"/>
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                              y3="-2.657122"
                              z3="-0.024049"/>
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                              id="a36"
                              x3="2.590806"
                              y3="-3.995864"
                              z3="0.219179"/>
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                              y3="-1.55645"
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                              x3="-1.940149"
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                              z3="-2.14731"/>
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                              x3="-1.982711"
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                              z3="-2.676262"/>
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                              x3="-0.957842"
                              y3="-1.114457"
                              z3="-2.91153"/>
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                              id="a48"
                              x3="-3.168028"
                              y3="-0.140317"
                              z3="-0.415996"/>
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                              id="a49"
                              x3="-3.805024"
                              y3="-0.566029"
                              z3="0.373697"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.543434"
                              y3="0.642686"
                              z3="0.086243"/>
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                              id="a51"
                              x3="-3.803301"
                              y3="0.422019"
                              z3="-1.114516"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.944271"
                              y3="1.464848"
                              z3="1.279219"/>
                        <atom elementType="C"
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                              x3="1.109023"
                              y3="1.613326"
                              z3="-1.51871"/>
                        <atom elementType="H"
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                              x3="2.132511"
                              y3="1.468495"
                              z3="-1.157071"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.942622"
                              y3="1.464084"
                              z3="1.279227"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111135"
                              y3="1.610969"
                              z3="-1.51801"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.134255"
                              y3="1.466189"
                              z3="-1.155215"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.058066"
                              y3="1.682467"
                              z3="-2.608544"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.238802"
                              y3="2.525644"
                              z3="-0.803155"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.067145"
                              y3="2.393297"
                              z3="0.613674"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.950394"
                              y3="3.093716"
                              z3="1.28838"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.04399"
                              y3="3.013665"
                              z3="2.371894"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.832627"
                              y3="3.9002"
                              z3="0.586238"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.616515"
                              y3="4.44177"
                              z3="1.118871"/>
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                              x3="-1.708791"
                              y3="4.01539"
                              z3="-0.803939"/>
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                              id="a12"
                              x3="-2.405926"
                              y3="4.643491"
                              z3="-1.362782"/>
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                              id="a13"
                              x3="-0.70779"
                              y3="3.337385"
                              z3="-1.477381"/>
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                              id="a14"
                              x3="-0.621495"
                              y3="3.427002"
                              z3="-2.562668"/>
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                              x3="0.479228"
                              y3="0.993708"
                              z3="2.578998"/>
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                              x3="0.503289"
                              y3="1.782176"
                              z3="3.35194"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.132132"
                              y3="0.177334"
                              z3="2.918041"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.556129"
                              y3="0.619081"
                              z3="2.518149"/>
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                              x3="2.335035"
                              y3="1.915017"
                              z3="1.373196"/>
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                              id="a20"
                              x3="2.657745"
                              y3="2.374818"
                              z3="0.433439"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.991601"
                              y3="1.062054"
                              z3="1.598392"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.441182"
                              y3="2.666388"
                              z3="2.174455"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.229094"
                              y3="0.197858"
                              z3="-0.480132"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.467033"
                              y3="-2.388813"
                              z3="1.166996"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.969633"
                              y3="-2.156894"
                              z3="1.149748"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.13618"
                              y3="-2.022823"
                              z3="-0.127741"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.647264"
                              y3="-2.907395"
                              z3="0.01106"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.952981"
                              y3="-2.602491"
                              z3="-1.309078"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.460092"
                              y3="-2.848654"
                              z3="-1.199549"/>
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                              x3="-1.613109"
                              y3="-2.12625"
                              z3="-0.112939"/>
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                              y3="-1.78572"
                              z3="1.957283"/>
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                              id="a32"
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                              y3="-3.444485"
                              z3="1.402606"/>
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                              x3="2.160528"
                              y3="-1.072513"
                              z3="1.037732"/>
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                              id="a34"
                              x3="2.389622"
                              y3="-2.447371"
                              z3="2.124833"/>
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                              x3="3.715772"
                              y3="-2.650126"
                              z3="-0.036886"/>
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                              id="a36"
                              x3="2.596128"
                              y3="-3.992082"
                              z3="0.207353"/>
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                              id="a37"
                              x3="2.128944"
                              y3="-1.550646"
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                              y3="-3.220129"
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                              id="a40"
                              x3="0.262588"
                              y3="-3.912053"
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                              x3="-1.895363"
                              y3="-3.186243"
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                              id="a42"
                              x3="-1.937161"
                              y3="-1.858445"
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                              x3="-2.349831"
                              y3="-1.201676"
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                              x3="-3.056331"
                              y3="-1.872504"
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                              x3="-1.415956"
                              y3="-0.46229"
                              z3="-2.139711"/>
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                              id="a46"
                              x3="-1.992384"
                              y3="0.316231"
                              z3="-2.664571"/>
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                              id="a47"
                              x3="-0.965237"
                              y3="-1.1068"
                              z3="-2.907685"/>
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                              id="a48"
                              x3="-3.172845"
                              y3="-0.148187"
                              z3="-0.402275"/>
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                              id="a49"
                              x3="-3.807043"
                              y3="-0.57793"
                              z3="0.387516"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.547501"
                              y3="0.633654"
                              z3="0.1004"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.811178"
                              y3="0.415123"
                              z3="-1.097224"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9426,1.4641,1.2792;1.1111,1.611,-1.518;2.1343,1.4662,-1.1552;1.0581,1.6825,-2.6085;.2388,2.5256,-.8032;.0671,2.3933,.6137;-.9504,3.0937,1.2884;-1.044,3.0137,2.3719;-1.8326,3.9002,.5862;-2.6165,4.4418,1.1189;-1.7088,4.0154,-.8039;-2.4059,4.6435,-1.3628;-.7078,3.3374,-1.4774;-.6215,3.427,-2.5627;.4792,.9937,2.579;.5033,1.7822,3.3519;1.1321,.1773,2.918;-.5561,.6191,2.5181;2.335,1.915,1.3732;2.6577,2.3748,.4334;2.9916,1.0621,1.5984;2.4412,2.6664,2.1745;-.2291,.1979,-.4801;.467,-2.3888,1.167;1.9696,-2.1569,1.1497;-.1362,-2.0228,-.1277;2.6473,-2.9074,.0111;1.953,-2.6025,-1.3091;.4601,-2.8487,-1.1995;-1.6131,-2.1263,-.1129;-.0093,-1.7857,1.9573;.2312,-3.4445,1.4026;2.1605,-1.0725,1.0377;2.3896,-2.4474,2.1248;3.7158,-2.6501,-.0369;2.5961,-3.9921,.2074;2.1289,-1.5506,-1.6049;2.3608,-3.2201,-2.123;-.0527,-2.6262,-2.1414;.2626,-3.9121,-.9609;-1.8954,-3.1862,-.2349;-1.9372,-1.8584,.9078;-2.3498,-1.2017,-1.1537;-3.0563,-1.8725,-1.6698;-1.416,-.4623,-2.1397;-1.9924,.3162,-2.6646;-.9652,-1.1068,-2.9077;-3.1728,-.1482,-.4023;-3.807,-.5779,.3875;-2.5475,.6337,.1004;-3.8112,.4151,-1.0972;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944706"
                              y3="1.461676"
                              z3="1.275095"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105186"
                              y3="1.612695"
                              z3="-1.522938"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.128706"
                              y3="1.46522"
                              z3="-1.162504"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.949088"
                              y3="1.457289"
                              z3="1.267104"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.093276"
                              y3="1.616444"
                              z3="-1.533067"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.117645"
                              y3="1.46341"
                              z3="-1.177698"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032271"
                              y3="1.692576"
                              z3="-2.62274"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.228674"
                              y3="2.527895"
                              z3="-0.806435"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.069418"
                              y3="2.389258"
                              z3="0.611765"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.941976"
                              y3="3.087315"
                              z3="1.298336"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.025386"
                              y3="3.003426"
                              z3="2.382373"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.831274"
                              y3="3.895857"
                              z3="0.607655"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.610156"
                              y3="4.435275"
                              z3="1.14971"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.720968"
                              y3="4.015546"
                              z3="-0.78335"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.423903"
                              y3="4.644944"
                              z3="-1.333417"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.725738"
                              y3="3.340929"
                              z3="-1.468648"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.649667"
                              y3="3.434819"
                              z3="-2.554353"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.496293"
                              y3="0.987111"
                              z3="2.57068"/>
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                              x3="0.529146"
                              y3="1.775326"
                              z3="3.343538"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.150226"
                              y3="0.169173"
                              z3="2.903557"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.540297"
                              y3="0.614852"
                              z3="2.518692"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.343063"
                              y3="1.905709"
                              z3="1.350505"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.658991"
                              y3="2.366952"
                              z3="0.409168"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.999949"
                              y3="1.051127"
                              z3="1.568459"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.457141"
                              y3="2.655119"
                              z3="2.152495"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.245451"
                              y3="0.202467"
                              z3="-0.490616"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.453488"
                              y3="-2.384443"
                              z3="1.172229"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.956296"
                              y3="-2.153658"
                              z3="1.169701"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.138602"
                              y3="-2.01739"
                              z3="-0.127514"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.644985"
                              y3="-2.903312"
                              z3="0.037239"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.96386"
                              y3="-2.595225"
                              z3="-1.288869"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.470163"
                              y3="-2.841656"
                              z3="-1.194092"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.61558"
                              y3="-2.130099"
                              z3="-0.12644"/>
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                              id="a31"
                              x3="-0.029859"
                              y3="-1.782509"
                              z3="1.958996"/>
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                              id="a32"
                              x3="0.215524"
                              y3="-3.440541"
                              z3="1.403852"/>
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                              id="a33"
                              x3="2.148628"
                              y3="-1.069694"
                              z3="1.059497"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.366191"
                              y3="-2.445253"
                              z3="2.148759"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.714101"
                              y3="-2.646691"
                              z3="0.000523"/>
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                              id="a36"
                              x3="2.591077"
                              y3="-3.98832"
                              z3="0.230989"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.142794"
                              y3="-1.542886"
                              z3="-1.580832"/>
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                              id="a38"
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                              y3="-3.21141"
                              z3="-2.100255"/>
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                              id="a39"
                              x3="-0.033075"
                              y3="-2.619322"
                              z3="-2.140978"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.271242"
                              y3="-3.905353"
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                              id="a41"
                              x3="-1.888311"
                              y3="-3.190575"
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                              id="a42"
                              x3="-1.951624"
                              y3="-1.875982"
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                              id="a43"
                              x3="-2.349091"
                              y3="-1.200079"
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                              id="a44"
                              x3="-3.064212"
                              y3="-1.867383"
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                              id="a45"
                              x3="-1.41439"
                              y3="-0.474587"
                              z3="-2.156439"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.988539"
                              y3="0.302494"
                              z3="-2.686242"/>
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                              id="a47"
                              x3="-0.967836"
                              y3="-1.126892"
                              z3="-2.919799"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.16089"
                              y3="-0.136719"
                              z3="-0.414024"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.795696"
                              y3="-0.559007"
                              z3="0.379203"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.532943"
                              y3="0.645524"
                              z3="0.086012"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.797029"
                              y3="0.428148"
                              z3="-1.109728"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9491,1.4573,1.2671;1.0933,1.6164,-1.5331;2.1176,1.4634,-1.1777;1.0323,1.6926,-2.6227;.2287,2.5279,-.8064;.0694,2.3893,.6118;-.942,3.0873,1.2983;-1.0254,3.0034,2.3824;-1.8313,3.8959,.6077;-2.6102,4.4353,1.1497;-1.721,4.0155,-.7833;-2.4239,4.6449,-1.3334;-.7257,3.3409,-1.4686;-.6497,3.4348,-2.5544;.4963,.9871,2.5707;.5291,1.7753,3.3435;1.1502,.1692,2.9036;-.5403,.6149,2.5187;2.3431,1.9057,1.3505;2.659,2.367,.4092;2.9999,1.0511,1.5685;2.4571,2.6551,2.1525;-.2455,.2025,-.4906;.4535,-2.3844,1.1722;1.9563,-2.1537,1.1697;-.1386,-2.0174,-.1275;2.645,-2.9033,.0372;1.9639,-2.5952,-1.2889;.4702,-2.8417,-1.1941;-1.6156,-2.1301,-.1264;-.0299,-1.7825,1.959;.2155,-3.4405,1.4039;2.1486,-1.0697,1.0595;2.3662,-2.4453,2.1488;3.7141,-2.6467,.0005;2.5911,-3.9883,.231;2.1428,-1.5429,-1.5808;2.379,-3.2114,-2.1003;-.0331,-2.6193,-2.141;.2712,-3.9054,-.9579;-1.8883,-3.1906,-.2642;-1.9516,-1.876,.8937;-2.3491,-1.2001,-1.1642;-3.0642,-1.8674,-1.673;-1.4144,-.4746,-2.1564;-1.9885,.3025,-2.6862;-.9678,-1.1269,-2.9198;-3.1609,-.1367,-.414;-3.7957,-.559,.3792;-2.5329,.6455,.086;-3.797,.4281,-1.1097;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.947272"
                              y3="1.458483"
                              z3="1.271061"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.098632"
                              y3="1.614622"
                              z3="-1.528971"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122384"
                              y3="1.462033"
                              z3="-1.171537"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.946367"
                              y3="1.458069"
                              z3="1.270988"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.100006"
                              y3="1.613143"
                              z3="-1.529034"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.123547"
                              y3="1.460446"
                              z3="-1.170998"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.042028"
                              y3="1.688245"
                              z3="-2.618998"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.23448"
                              y3="2.527248"
                              z3="-0.80616"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.070393"
                              y3="2.390575"
                              z3="0.611591"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.942094"
                              y3="3.090972"
                              z3="1.294085"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.029405"
                              y3="3.008147"
                              z3="2.377902"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.827405"
                              y3="3.900616"
                              z3="0.599583"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.607209"
                              y3="4.441903"
                              z3="1.138442"/>
                        <atom elementType="C"
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                              x3="-1.711886"
                              y3="4.019128"
                              z3="-0.79107"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.411594"
                              y3="4.649538"
                              z3="-1.344073"/>
                        <atom elementType="C"
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                              x3="-0.715707"
                              y3="3.341838"
                              z3="-1.472346"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.635759"
                              y3="3.434562"
                              z3="-2.557868"/>
                        <atom elementType="C"
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                              x3="0.488199"
                              y3="0.988803"
                              z3="2.57301"/>
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                              x3="0.518973"
                              y3="1.777124"
                              z3="3.345855"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.140065"
                              y3="0.170242"
                              z3="2.908496"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.548604"
                              y3="0.617588"
                              z3="2.517297"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340522"
                              y3="1.904933"
                              z3="1.359076"/>
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                              id="a20"
                              x3="2.660564"
                              y3="2.364349"
                              z3="0.418223"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.995572"
                              y3="1.049931"
                              z3="1.580852"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.452415"
                              y3="2.655437"
                              z3="2.160358"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.242336"
                              y3="0.202068"
                              z3="-0.488778"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.458484"
                              y3="-2.385449"
                              z3="1.170389"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.960902"
                              y3="-2.152349"
                              z3="1.163502"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.137813"
                              y3="-2.018112"
                              z3="-0.127354"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.647021"
                              y3="-2.900482"
                              z3="0.028424"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961243"
                              y3="-2.593339"
                              z3="-1.295521"/>
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                              id="a29"
                              x3="0.468081"
                              y3="-2.841565"
                              z3="-1.196116"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.614855"
                              y3="-2.130738"
                              z3="-0.121641"/>
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                              y3="-3.442205"
                              z3="1.401438"/>
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                              id="a33"
                              x3="2.151298"
                              y3="-1.067956"
                              z3="1.053608"/>
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                              id="a34"
                              x3="2.374378"
                              y3="-2.443966"
                              z3="2.141043"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.715615"
                              y3="-2.642206"
                              z3="-0.011711"/>
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                              id="a36"
                              x3="2.595435"
                              y3="-3.985615"
                              z3="0.222107"/>
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                              id="a37"
                              x3="2.137975"
                              y3="-1.54077"
                              z3="-1.588095"/>
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                              z3="-2.141316"/>
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                              id="a40"
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                              y3="-3.905521"
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                              id="a41"
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                              y3="-3.19155"
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                              id="a42"
                              x3="-1.946998"
                              y3="-1.872985"
                              z3="0.898934"/>
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                              x3="-2.35205"
                              y3="-1.20384"
                              z3="-1.159994"/>
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                              id="a44"
                              x3="-3.062982"
                              y3="-1.873794"
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                              x3="-1.41928"
                              y3="-0.472367"
                              z3="-2.150041"/>
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                              id="a46"
                              x3="-1.99607"
                              y3="0.304272"
                              z3="-2.677594"/>
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                              id="a47"
                              x3="-0.971186"
                              y3="-1.121299"
                              z3="-2.915504"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.170526"
                              y3="-0.145101"
                              z3="-0.408762"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.804547"
                              y3="-0.570866"
                              z3="0.383261"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.544454"
                              y3="0.637577"
                              z3="0.092586"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.808422"
                              y3="0.418742"
                              z3="-1.103688"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.943552"
                              y3="1.459427"
                              z3="1.274919"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10665"
                              y3="1.610019"
                              z3="-1.523697"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.12945"
                              y3="1.459065"
                              z3="-1.162639"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.946718"
                              y3="1.454981"
                              z3="1.2666"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095973"
                              y3="1.612363"
                              z3="-1.533143"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.119563"
                              y3="1.457427"
                              z3="-1.176249"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.036892"
                              y3="1.688592"
                              z3="-2.622957"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.232571"
                              y3="2.526546"
                              z3="-0.808306"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.070407"
                              y3="2.38904"
                              z3="0.609457"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.940021"
                              y3="3.090629"
                              z3="1.293877"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.025654"
                              y3="3.007465"
                              z3="2.377796"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.825471"
                              y3="3.901684"
                              z3="0.601256"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.603632"
                              y3="4.443787"
                              z3="1.141668"/>
                        <atom elementType="C"
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                              x3="-1.712223"
                              y3="4.020485"
                              z3="-0.789577"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.412101"
                              y3="4.651916"
                              z3="-1.341202"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.71789"
                              y3="3.342387"
                              z3="-1.472694"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.639441"
                              y3="3.435606"
                              z3="-2.558287"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.490324"
                              y3="0.986087"
                              z3="2.569415"/>
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                              x3="0.523526"
                              y3="1.77433"
                              z3="3.342228"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.141748"
                              y3="0.166715"
                              z3="2.903673"/>
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                              id="a18"
                              x3="-0.546997"
                              y3="0.616146"
                              z3="2.515461"/>
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                              id="a19"
                              x3="2.341448"
                              y3="1.900549"
                              z3="1.352387"/>
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                              id="a20"
                              x3="2.660408"
                              y3="2.35966"
                              z3="0.411016"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.996072"
                              y3="1.044945"
                              z3="1.573084"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.455367"
                              y3="2.650923"
                              z3="2.153502"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.247117"
                              y3="0.201799"
                              z3="-0.492734"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.453012"
                              y3="-2.386776"
                              z3="1.171339"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.955065"
                              y3="-2.151343"
                              z3="1.170634"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.139609"
                              y3="-2.017768"
                              z3="-0.127728"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.646933"
                              y3="-2.895678"
                              z3="0.036606"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.965906"
                              y3="-2.58575"
                              z3="-1.289092"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.472868"
                              y3="-2.837026"
                              z3="-1.196266"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.616301"
                              y3="-2.137153"
                              z3="-0.127966"/>
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                              x3="-0.032953"
                              y3="-1.789006"
                              z3="1.959631"/>
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                              id="a32"
                              x3="0.218563"
                              y3="-3.444515"
                              z3="1.398993"/>
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                              id="a33"
                              x3="2.144117"
                              y3="-1.066543"
                              z3="1.063517"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.365126"
                              y3="-2.444394"
                              z3="2.149187"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.715302"
                              y3="-2.63574"
                              z3="0.001483"/>
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                              id="a36"
                              x3="2.596118"
                              y3="-3.981412"
                              z3="0.227087"/>
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                              id="a37"
                              x3="2.142102"
                              y3="-1.53204"
                              z3="-1.577916"/>
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                              id="a38"
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                              id="a39"
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                              z3="-2.142941"/>
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                              id="a40"
                              x3="0.277048"
                              y3="-3.902024"
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                              id="a41"
                              x3="-1.883712"
                              y3="-3.197854"
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                              id="a42"
                              x3="-1.95396"
                              y3="-1.89207"
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                              id="a43"
                              x3="-2.354041"
                              y3="-1.203381"
                              z3="-1.159125"/>
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                              id="a44"
                              x3="-3.071826"
                              y3="-1.869185"
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                              x3="-1.422428"
                              y3="-0.475753"
                              z3="-2.154252"/>
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                              id="a46"
                              x3="-1.999205"
                              y3="0.301202"
                              z3="-2.681483"/>
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                              id="a47"
                              x3="-0.97836"
                              y3="-1.12712"
                              z3="-2.919913"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.163201"
                              y3="-0.141281"
                              z3="-0.402369"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.795273"
                              y3="-0.565142"
                              z3="0.392194"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.533147"
                              y3="0.639334"
                              z3="0.097655"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.801814"
                              y3="0.426051"
                              z3="-1.093802"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.949257"
                              y3="1.45332"
                              z3="1.262784"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.089494"
                              y3="1.614715"
                              z3="-1.538572"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113672"
                              y3="1.45715"
                              z3="-1.184702"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="0.953383"
                              y3="1.451082"
                              z3="1.259158"/>
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                              x3="1.080222"
                              y3="1.617403"
                              z3="-1.544198"/>
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                              y3="1.453529"
                              z3="-1.19463"/>
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                              y3="1.697408"
                              z3="-2.633167"/>
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                              id="a5"
                              x3="0.224985"
                              y3="2.529962"
                              z3="-0.808762"/>
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                              x3="0.074008"
                              y3="2.387106"
                              z3="0.610589"/>
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                              x3="-0.931224"
                              y3="3.085988"
                              z3="1.305504"/>
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                              x3="-1.007989"
                              y3="2.999218"
                              z3="2.389788"/>
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                              x3="-1.822884"
                              y3="3.898889"
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                              y3="1.036916"
                              z3="1.549444"/>
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                              id="a22"
                              x3="2.471029"
                              y3="2.643123"
                              z3="2.136048"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.262939"
                              y3="0.208544"
                              z3="-0.497921"/>
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                              y3="-2.379857"
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                              x3="1.948082"
                              y3="-2.148579"
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                              y3="-2.01082"
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                              x3="2.644701"
                              y3="-2.89625"
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                              y3="-0.1406"
                              z3="-0.426046"/>
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                              y3="-0.561702"
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                              id="a50"
                              x3="-2.541726"
                              y3="0.645523"
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                              id="a51"
                              x3="-3.802081"
                              y3="0.420925"
                              z3="-1.124092"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="-1.540876"/>
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                              z3="-1.190353"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.949975"
                              y3="1.455128"
                              z3="1.2703"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.093038"
                              y3="1.612651"
                              z3="-1.532047"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.11596"
                              y3="1.449192"
                              z3="-1.177275"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032021"
                              y3="1.690291"
                              z3="-2.62162"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.236035"
                              y3="2.53031"
                              z3="-0.80401"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.075989"
                              y3="2.391146"
                              z3="0.614565"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.932707"
                              y3="3.092787"
                              z3="1.301444"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.017209"
                              y3="3.00779"
                              z3="2.38531"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.817656"
                              y3="3.906762"
                              z3="0.611403"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.594387"
                              y3="4.448888"
                              z3="1.153833"/>
                        <atom elementType="C"
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                              x3="-1.705444"
                              y3="4.028762"
                              z3="-0.779266"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.404652"
                              y3="4.662886"
                              z3="-1.328643"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.713444"
                              y3="3.349962"
                              z3="-1.465235"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.636521"
                              y3="3.445125"
                              z3="-2.550773"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.494928"
                              y3="0.988539"
                              z3="2.574286"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.531267"
                              y3="1.777437"
                              z3="3.34631"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.145071"
                              y3="0.167995"
                              z3="2.908063"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.543309"
                              y3="0.620795"
                              z3="2.522647"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.346265"
                              y3="1.896293"
                              z3="1.353405"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.665355"
                              y3="2.353166"
                              z3="0.41099"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.998392"
                              y3="1.038834"
                              z3="1.574167"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.463878"
                              y3="2.647264"
                              z3="2.153428"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.257809"
                              y3="0.21011"
                              z3="-0.489802"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.458803"
                              y3="-2.377916"
                              z3="1.173421"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.961297"
                              y3="-2.145897"
                              z3="1.166635"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.137549"
                              y3="-2.010463"
                              z3="-0.124388"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.646915"
                              y3="-2.895986"
                              z3="0.032537"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961435"
                              y3="-2.589551"
                              z3="-1.291744"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.468068"
                              y3="-2.835951"
                              z3="-1.191899"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.614019"
                              y3="-2.125224"
                              z3="-0.116898"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.023479"
                              y3="-1.778215"
                              z3="1.962437"/>
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                              id="a32"
                              x3="0.223379"
                              y3="-3.43505"
                              z3="1.402989"/>
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                              id="a33"
                              x3="2.152114"
                              y3="-1.062023"
                              z3="1.055029"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.374217"
                              y3="-2.436997"
                              z3="2.144576"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.715721"
                              y3="-2.638605"
                              z3="-0.00783"/>
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                              id="a36"
                              x3="2.594489"
                              y3="-3.98088"
                              z3="0.227385"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.139048"
                              y3="-1.537618"
                              z3="-1.585465"/>
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                              id="a38"
                              x3="2.37388"
                              y3="-3.206934"
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                              id="a39"
                              x3="-0.038166"
                              y3="-2.615496"
                              z3="-2.137573"/>
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                              id="a40"
                              x3="0.270018"
                              y3="-3.899273"
                              z3="-0.953211"/>
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                              id="a41"
                              x3="-1.887867"
                              y3="-3.188116"
                              z3="-0.233274"/>
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                              id="a42"
                              x3="-1.945988"
                              y3="-1.85203"
                              z3="0.899973"/>
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                              id="a43"
                              x3="-2.35267"
                              y3="-1.215339"
                              z3="-1.169554"/>
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                              id="a44"
                              x3="-3.049065"
                              y3="-1.896598"
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                              id="a45"
                              x3="-1.422059"
                              y3="-0.477213"
                              z3="-2.15356"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.002778"
                              y3="0.294954"
                              z3="-2.683504"/>
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                              id="a47"
                              x3="-0.965419"
                              y3="-1.121812"
                              z3="-2.917464"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.191056"
                              y3="-0.16429"
                              z3="-0.432237"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.827138"
                              y3="-0.594853"
                              z3="0.35555"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.577978"
                              y3="0.626853"
                              z3="0.071682"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.829191"
                              y3="0.388407"
                              z3="-1.135824"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.95,1.4551,1.2703;1.093,1.6127,-1.532;2.116,1.4492,-1.1773;1.032,1.6903,-2.6216;.236,2.5303,-.804;.076,2.3911,.6146;-.9327,3.0928,1.3014;-1.0172,3.0078,2.3853;-1.8177,3.9068,.6114;-2.5944,4.4489,1.1538;-1.7054,4.0288,-.7793;-2.4047,4.6629,-1.3286;-.7134,3.35,-1.4652;-.6365,3.4451,-2.5508;.4949,.9885,2.5743;.5313,1.7774,3.3463;1.1451,.168,2.9081;-.5433,.6208,2.5226;2.3463,1.8963,1.3534;2.6654,2.3532,.411;2.9984,1.0388,1.5742;2.4639,2.6473,2.1534;-.2578,.2101,-.4898;.4588,-2.3779,1.1734;1.9613,-2.1459,1.1666;-.1375,-2.0105,-.1244;2.6469,-2.896,.0325;1.9614,-2.5896,-1.2917;.4681,-2.836,-1.1919;-1.614,-2.1252,-.1169;-.0235,-1.7782,1.9624;.2234,-3.435,1.403;2.1521,-1.062,1.055;2.3742,-2.437,2.1446;3.7157,-2.6386,-.0078;2.5945,-3.9809,.2274;2.139,-1.5376,-1.5855;2.3739,-3.2069,-2.1036;-.0382,-2.6155,-2.1376;.27,-3.8993,-.9532;-1.8879,-3.1881,-.2333;-1.946,-1.852,.9;-2.3527,-1.2153,-1.1696;-3.0491,-1.8966,-1.6857;-1.4221,-.4772,-2.1536;-2.0028,.295,-2.6835;-.9654,-1.1218,-2.9175;-3.1911,-.1643,-.4322;-3.8271,-.5949,.3555;-2.578,.6269,.0717;-3.8292,.3884,-1.1358;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.948181"
                              y3="1.456887"
                              z3="1.274385"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.098933"
                              y3="1.61013"
                              z3="-1.527277"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.121267"
                              y3="1.447978"
                              z3="-1.170087"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9463,1.4587,1.2783;1.1052,1.6072,-1.5224;2.1269,1.4467,-1.1626;1.0496,1.6819,-2.6125;.2451,2.529,-.802;.0765,2.3942,.6157;-.9353,3.0989,1.2946;-1.0269,3.0164,2.3781;-1.8141,3.913,.5969;-2.5935,4.4577,1.133;-1.6924,4.0323,-.7931;-2.3865,4.6669,-1.3483;-.6976,3.3496,-1.4712;-.6136,3.4419,-2.5565;.4836,.9926,2.5797;.5151,1.7816,3.3519;1.1319,.1722,2.9175;-.5544,.6247,2.5222;2.3422,1.8996,1.3684;2.6666,2.3543,.4268;2.9928,1.0424,1.5946;2.4555,2.6522,2.1675;-.2501,.2085,-.4834;.4672,-2.3803,1.1701;1.9692,-2.1458,1.1543;-.1368,-2.0128,-.1241;2.6487,-2.8945,.0156;1.9546,-2.5896,-1.3046;.462,-2.8376,-1.1957;-1.613,-2.1243,-.1077;-.0116,-1.7816,1.9621;.2346,-3.4379,1.4005;2.1578,-1.0613,1.0426;2.3888,-2.4367,2.1295;3.7168,-2.6355,-.0316;2.5993,-3.9795,.211;2.1292,-1.5375,-1.5997;2.3631,-3.2067,-2.1186;-.0505,-2.6168,-2.138;.266,-3.9012,-.9565;-1.8911,-3.1873,-.2127;-1.9375,-1.8418,.9092;-2.3554,-1.2204,-1.1628;-3.0432,-1.9057,-1.6852;-1.4271,-.4698,-2.1416;-2.0112,.3024,-2.6675;-.9665,-1.1074,-2.9094;-3.2049,-.1793,-.4251;-3.8399,-.6174,.3595;-2.5959,.6125,.0817;-3.8455,.3709,-1.1284;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944114"
                              y3="1.460418"
                              z3="1.281622"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.11166"
                              y3="1.603852"
                              z3="-1.517376"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.132797"
                              y3="1.445436"
                              z3="-1.15479"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.059195"
                              y3="1.67696"
                              z3="-2.607868"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.24965"
                              y3="2.527728"
                              z3="-0.801479"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.076374"
                              y3="2.395567"
                              z3="0.615555"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.937072"
                              y3="3.102254"
                              z3="1.289915"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.032565"
                              y3="3.021435"
                              z3="2.373209"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.812389"
                              y3="3.916501"
                              z3="0.587903"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.59302"
                              y3="4.462823"
                              z3="1.120456"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.685405"
                              y3="4.033831"
                              z3="-0.801805"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.376677"
                              y3="4.668634"
                              z3="-1.360343"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.689159"
                              y3="3.348818"
                              z3="-1.475311"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.601116"
                              y3="3.43941"
                              z3="-2.560382"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.47737"
                              y3="0.994624"
                              z3="2.581736"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.50639"
                              y3="1.78371"
                              z3="3.353904"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.124757"
                              y3="0.174309"
                              z3="2.921706"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.560368"
                              y3="0.626522"
                              z3="2.521106"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.339732"
                              y3="1.901246"
                              z3="1.375304"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.666918"
                              y3="2.354887"
                              z3="0.434076"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.989638"
                              y3="1.044302"
                              z3="1.604471"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.450787"
                              y3="2.654845"
                              z3="2.173814"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.245592"
                              y3="0.206758"
                              z3="-0.480413"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.470334"
                              y3="-2.382889"
                              z3="1.168261"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.97203"
                              y3="-2.146249"
                              z3="1.149116"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.136845"
                              y3="-2.01475"
                              z3="-0.124229"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.649618"
                              y3="-2.893028"
                              z3="0.007907"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.951947"
                              y3="-2.587909"
                              z3="-1.310411"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.459835"
                              y3="-2.83763"
                              z3="-1.198347"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.612789"
                              y3="-2.126159"
                              z3="-0.104646"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.007401"
                              y3="-1.785485"
                              z3="1.961868"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.239618"
                              y3="-3.440946"
                              z3="1.398239"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.159051"
                              y3="-1.061356"
                              z3="1.038344"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.39445"
                              y3="-2.437602"
                              z3="2.122898"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.717293"
                              y3="-2.632624"
                              z3="-0.041758"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.602033"
                              y3="-3.978192"
                              z3="0.202503"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.12474"
                              y3="-1.535334"
                              z3="-1.605059"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.359381"
                              y3="-3.203729"
                              z3="-2.125951"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.055209"
                              y3="-2.615766"
                              z3="-2.139122"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.265337"
                              y3="-3.901718"
                              z3="-0.960305"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.891381"
                              y3="-3.189183"
                              z3="-0.208555"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.934821"
                              y3="-1.84344"
                              z3="0.912977"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.357443"
                              y3="-1.222291"
                              z3="-1.157942"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.043082"
                              y3="-1.907757"
                              z3="-1.682908"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.430489"
                              y3="-0.465367"
                              z3="-2.135426"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.016324"
                              y3="0.307475"
                              z3="-2.658474"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.969222"
                              y3="-1.09941"
                              z3="-2.905876"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.209772"
                              y3="-0.185808"
                              z3="-0.417111"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.843477"
                              y3="-0.627772"
                              z3="0.366362"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.601349"
                              y3="0.605247"
                              z3="0.091172"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.85208"
                              y3="0.364801"
                              z3="-1.118538"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9441,1.4604,1.2816;1.1117,1.6039,-1.5174;2.1328,1.4454,-1.1548;1.0592,1.677,-2.6079;.2497,2.5277,-.8015;.0764,2.3956,.6156;-.9371,3.1023,1.2899;-1.0326,3.0214,2.3732;-1.8124,3.9165,.5879;-2.593,4.4628,1.1205;-1.6854,4.0338,-.8018;-2.3767,4.6686,-1.3603;-.6892,3.3488,-1.4753;-.6011,3.4394,-2.5604;.4774,.9946,2.5817;.5064,1.7837,3.3539;1.1248,.1743,2.9217;-.5604,.6265,2.5211;2.3397,1.9012,1.3753;2.6669,2.3549,.4341;2.9896,1.0443,1.6045;2.4508,2.6548,2.1738;-.2456,.2068,-.4804;.4703,-2.3829,1.1683;1.972,-2.1462,1.1491;-.1368,-2.0147,-.1242;2.6496,-2.893,.0079;1.9519,-2.5879,-1.3104;.4598,-2.8376,-1.1983;-1.6128,-2.1262,-.1046;-.0074,-1.7855,1.9619;.2396,-3.4409,1.3982;2.1591,-1.0614,1.0383;2.3944,-2.4376,2.1229;3.7173,-2.6326,-.0418;2.602,-3.9782,.2025;2.1247,-1.5353,-1.6051;2.3594,-3.2037,-2.126;-.0552,-2.6158,-2.1391;.2653,-3.9017,-.9603;-1.8914,-3.1892,-.2086;-1.9348,-1.8434,.913;-2.3574,-1.2223,-1.1579;-3.0431,-1.9078,-1.6829;-1.4305,-.4654,-2.1354;-2.0163,.3075,-2.6585;-.9692,-1.0994,-2.9059;-3.2098,-.1858,-.4171;-3.8435,-.6278,.3664;-2.6013,.6052,.0912;-3.8521,.3648,-1.1185;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.94521"
                              y3="1.457721"
                              z3="1.277671"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.106338"
                              y3="1.60502"
                              z3="-1.521918"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127727"
                              y3="1.444359"
                              z3="-1.161148"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944312"
                              y3="1.456676"
                              z3="1.277117"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.107033"
                              y3="1.603279"
                              z3="-1.521684"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.128088"
                              y3="1.441941"
                              z3="-1.16022"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.053471"
                              y3="1.677753"
                              z3="-2.612012"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.247623"
                              y3="2.527232"
                              z3="-0.803507"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.076452"
                              y3="2.393882"
                              z3="0.613588"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.934574"
                              y3="3.101968"
                              z3="1.290217"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.028223"
                              y3="3.020609"
                              z3="2.373623"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.809924"
                              y3="3.918045"
                              z3="0.590424"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.588628"
                              y3="4.465317"
                              z3="1.124813"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.685479"
                              y3="4.035885"
                              z3="-0.799499"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.376862"
                              y3="4.672014"
                              z3="-1.356392"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.691396"
                              y3="3.349939"
                              z3="-1.475208"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.605025"
                              y3="3.44125"
                              z3="-2.560357"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.479286"
                              y3="0.991447"
                              z3="2.578081"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.511129"
                              y3="1.780454"
                              z3="3.350207"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.125958"
                              y3="0.170091"
                              z3="2.916779"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.559118"
                              y3="0.625019"
                              z3="2.519303"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340698"
                              y3="1.895643"
                              z3="1.368462"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.666906"
                              y3="2.348995"
                              z3="0.426753"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.989875"
                              y3="1.037816"
                              z3="1.596367"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.454138"
                              y3="2.648938"
                              z3="2.166918"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.251534"
                              y3="0.207057"
                              z3="-0.484804"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.465049"
                              y3="-2.383374"
                              z3="1.169243"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.966401"
                              y3="-2.144298"
                              z3="1.156172"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.138619"
                              y3="-2.013966"
                              z3="-0.124672"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.649788"
                              y3="-2.887501"
                              z3="0.016145"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.956658"
                              y3="-2.580193"
                              z3="-1.304007"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.464682"
                              y3="-2.833175"
                              z3="-1.19821"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.614248"
                              y3="-2.132446"
                              z3="-0.110677"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.01658"
                              y3="-1.788524"
                              z3="1.962369"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.235545"
                              y3="-3.442369"
                              z3="1.396097"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.151946"
                              y3="-1.05903"
                              z3="1.047887"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.385473"
                              y3="-2.436818"
                              z3="2.131056"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.717222"
                              y3="-2.625222"
                              z3="-0.02868"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.603188"
                              y3="-3.973213"
                              z3="0.207892"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.12869"
                              y3="-1.526566"
                              z3="-1.595333"/>
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                              id="a38"
                              x3="2.368168"
                              y3="-3.193145"
                              z3="-2.119663"/>
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                              id="a39"
                              x3="-0.047049"
                              y3="-2.610642"
                              z3="-2.140572"/>
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                              id="a40"
                              x3="0.271742"
                              y3="-3.89819"
                              z3="-0.963048"/>
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                              id="a41"
                              x3="-1.885715"
                              y3="-3.196081"
                              z3="-0.225916"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.941637"
                              y3="-1.861282"
                              z3="0.908195"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.359582"
                              y3="-1.222627"
                              z3="-1.157586"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.05248"
                              y3="-1.904076"
                              z3="-1.678264"/>
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                              id="a45"
                              x3="-1.433212"
                              y3="-0.470153"
                              z3="-2.140446"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.018949"
                              y3="0.30265"
                              z3="-2.66383"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.975624"
                              y3="-1.107015"
                              z3="-2.910646"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.203101"
                              y3="-0.181931"
                              z3="-0.411779"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.835345"
                              y3="-0.621393"
                              z3="0.37424"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.590771"
                              y3="0.607283"
                              z3="0.095222"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.845848"
                              y3="0.372044"
                              z3="-1.110159"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9443,1.4567,1.2771;1.107,1.6033,-1.5217;2.1281,1.4419,-1.1602;1.0535,1.6778,-2.612;.2476,2.5272,-.8035;.0765,2.3939,.6136;-.9346,3.102,1.2902;-1.0282,3.0206,2.3736;-1.8099,3.918,.5904;-2.5886,4.4653,1.1248;-1.6855,4.0359,-.7995;-2.3769,4.672,-1.3564;-.6914,3.3499,-1.4752;-.605,3.4413,-2.5604;.4793,.9914,2.5781;.5111,1.7805,3.3502;1.126,.1701,2.9168;-.5591,.625,2.5193;2.3407,1.8956,1.3685;2.6669,2.349,.4268;2.9899,1.0378,1.5964;2.4541,2.6489,2.1669;-.2515,.2071,-.4848;.465,-2.3834,1.1692;1.9664,-2.1443,1.1562;-.1386,-2.014,-.1247;2.6498,-2.8875,.0161;1.9567,-2.5802,-1.304;.4647,-2.8332,-1.1982;-1.6142,-2.1324,-.1107;-.0166,-1.7885,1.9624;.2355,-3.4424,1.3961;2.1519,-1.059,1.0479;2.3855,-2.4368,2.1311;3.7172,-2.6252,-.0287;2.6032,-3.9732,.2079;2.1287,-1.5266,-1.5953;2.3682,-3.1931,-2.1197;-.047,-2.6106,-2.1406;.2717,-3.8982,-.963;-1.8857,-3.1961,-.2259;-1.9416,-1.8613,.9082;-2.3596,-1.2226,-1.1576;-3.0525,-1.9041,-1.6783;-1.4332,-.4702,-2.1404;-2.0189,.3026,-2.6638;-.9756,-1.107,-2.9106;-3.2031,-.1819,-.4118;-3.8353,-.6214,.3742;-2.5908,.6073,.0952;-3.8458,.372,-1.1102;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.944894"
                              y3="1.454463"
                              z3="1.273373"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.102916"
                              y3="1.603728"
                              z3="-1.525989"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124232"
                              y3="1.440993"
                              z3="-1.165967"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.942455"
                              y3="1.457727"
                              z3="1.281023"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.112948"
                              y3="1.600234"
                              z3="-1.517936"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.133282"
                              y3="1.43865"
                              z3="-1.15443"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.061808"
                              y3="1.673809"
                              z3="-2.608495"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.253369"
                              y3="2.527022"
                              z3="-0.802871"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.078083"
                              y3="2.395458"
                              z3="0.61391"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.93381"
                              y3="3.105608"
                              z3="1.286976"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.030933"
                              y3="3.025128"
                              z3="2.370146"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.805459"
                              y3="3.922855"
                              z3="0.583885"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.584897"
                              y3="4.471792"
                              z3="1.115493"/>
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                              x3="-1.676306"
                              y3="4.039897"
                              z3="-0.805653"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.364649"
                              y3="4.677145"
                              z3="-1.365017"/>
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                              id="a13"
                              x3="-0.681605"
                              y3="3.351434"
                              z3="-1.47792"/>
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                              id="a14"
                              x3="-0.591842"
                              y3="3.441776"
                              z3="-2.562872"/>
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                              x3="0.472819"
                              y3="0.99372"
                              z3="2.580755"/>
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                              x3="0.503041"
                              y3="1.783016"
                              z3="3.35266"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.117568"
                              y3="0.171812"
                              z3="2.921843"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.565806"
                              y3="0.62833"
                              z3="2.518944"/>
                        <atom elementType="C"
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                              x3="2.339122"
                              y3="1.894901"
                              z3="1.376166"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.668898"
                              y3="2.346428"
                              z3="0.434813"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.986418"
                              y3="1.036543"
                              z3="1.607377"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451063"
                              y3="2.649206"
                              z3="2.173886"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.249339"
                              y3="0.207467"
                              z3="-0.482697"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.469369"
                              y3="-2.383499"
                              z3="1.167762"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.970396"
                              y3="-2.142674"
                              z3="1.150338"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.138249"
                              y3="-2.013959"
                              z3="-0.124254"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.651042"
                              y3="-2.884888"
                              z3="0.007981"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.953552"
                              y3="-2.578379"
                              z3="-1.3101"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.46207"
                              y3="-2.832591"
                              z3="-1.19982"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.613671"
                              y3="-2.132366"
                              z3="-0.105632"/>
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                              y3="-1.789733"
                              z3="1.962595"/>
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                              id="a32"
                              x3="0.241793"
                              y3="-3.442947"
                              z3="1.394423"/>
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                              id="a33"
                              x3="2.154452"
                              y3="-1.057108"
                              z3="1.042031"/>
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                              id="a34"
                              x3="2.392796"
                              y3="-2.435079"
                              z3="2.123815"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.718035"
                              y3="-2.621409"
                              z3="-0.040177"/>
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                              id="a36"
                              x3="2.606291"
                              y3="-3.97066"
                              z3="0.199826"/>
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                              id="a37"
                              x3="2.123793"
                              y3="-1.524611"
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                              y3="-3.191006"
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                              id="a39"
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                              y3="-2.610189"
                              z3="-2.140547"/>
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                              y3="-3.89778"
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                              x3="-1.886178"
                              y3="-3.196434"
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                              id="a42"
                              x3="-1.937706"
                              y3="-1.856154"
                              z3="0.913036"/>
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                              x3="-2.361953"
                              y3="-1.227355"
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                              id="a44"
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                              y3="-0.467679"
                              z3="-2.133916"/>
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                              id="a46"
                              x3="-2.027023"
                              y3="0.304297"
                              z3="-2.655238"/>
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                              id="a47"
                              x3="-0.978128"
                              y3="-1.10018"
                              z3="-2.906272"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.213211"
                              y3="-0.193164"
                              z3="-0.40962"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.844761"
                              y3="-0.637578"
                              z3="0.374206"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.604485"
                              y3="0.597167"
                              z3="0.099407"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.857574"
                              y3="0.358402"
                              z3="-1.108416"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.94029"
                              y3="1.459467"
                              z3="1.284571"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.11928"
                              y3="1.5970"
                              z3="-1.513391"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.139044"
                              y3="1.437109"
                              z3="-1.147377"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.937887"
                              y3="1.458782"
                              z3="1.284795"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.122427"
                              y3="1.594024"
                              z3="-1.512593"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.141746"
                              y3="1.434555"
                              z3="-1.145033"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.075926"
                              y3="1.665632"
                              z3="-2.603588"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.260821"
                              y3="2.524582"
                              z3="-0.803868"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.078138"
                              y3="2.396897"
                              z3="0.611961"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.935225"
                              y3="3.111212"
                              z3="1.278262"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.03834"
                              y3="3.033173"
                              z3="2.361063"/>
                        <atom elementType="C"
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                              x3="-1.800537"
                              y3="3.929694"
                              z3="0.568809"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.581223"
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                              z3="1.095096"/>
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                              x3="-1.663419"
                              y3="4.043856"
                              z3="-0.820165"/>
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                              id="a12"
                              x3="-2.346637"
                              y3="4.68228"
                              z3="-1.384441"/>
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                              x3="-0.667393"
                              y3="3.350786"
                              z3="-1.485665"/>
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                              id="a14"
                              x3="-0.571485"
                              y3="3.438587"
                              z3="-2.570293"/>
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                              x3="0.46108"
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                              z3="2.582394"/>
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                              x3="0.487989"
                              y3="1.785587"
                              z3="3.354114"/>
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                              x3="1.103354"
                              y3="0.173656"
                              z3="2.927232"/>
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                              id="a18"
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                              y3="0.631456"
                              z3="2.51546"/>
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                              id="a19"
                              x3="2.334481"
                              y3="1.894686"
                              z3="1.386059"/>
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                              id="a20"
                              x3="2.669367"
                              y3="2.343839"
                              z3="0.445358"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.979773"
                              y3="1.036209"
                              z3="1.62238"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.443159"
                              y3="2.650607"
                              z3="2.182706"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.243445"
                              y3="0.204361"
                              z3="-0.480444"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.472602"
                              y3="-2.388454"
                              z3="1.164604"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.972811"
                              y3="-2.14269"
                              z3="1.144547"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.138834"
                              y3="-2.017151"
                              z3="-0.125115"/>
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                              id="a27"
                              x3="2.653237"
                              y3="-2.879377"
                              z3="-0.001529"/>
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                              id="a28"
                              x3="1.952032"
                              y3="-2.571185"
                              z3="-1.317262"/>
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                              id="a29"
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                              y3="-2.830294"
                              z3="-1.204838"/>
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                              y3="-2.139684"
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                              y3="-3.449192"
                              z3="1.388909"/>
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                              y3="-1.056127"
                              z3="1.039265"/>
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                              id="a34"
                              x3="2.398408"
                              y3="-2.436454"
                              z3="2.11621"/>
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                              y3="-2.612521"
                              z3="-0.051247"/>
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                              id="a36"
                              x3="2.612193"
                              y3="-3.965832"
                              z3="0.187242"/>
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                              y3="-1.515992"
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                              y3="-3.896896"
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                              x3="-1.936353"
                              y3="-1.87031"
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                              x3="-2.367099"
                              y3="-1.230551"
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                              y3="-0.463099"
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                              x3="-2.0394"
                              y3="0.309902"
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                              x3="-0.988912"
                              y3="-1.09142"
                              z3="-2.901564"/>
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                              x3="-3.217431"
                              y3="-0.20172"
                              z3="-0.391271"/>
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                              id="a49"
                              x3="-3.845725"
                              y3="-0.651201"
                              z3="0.39231"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.606716"
                              y3="0.585752"
                              z3="0.119344"/>
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                              id="a51"
                              x3="-3.865134"
                              y3="0.352943"
                              z3="-1.084525"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.938482"
                              y3="1.456604"
                              z3="1.281132"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.118521"
                              y3="1.594671"
                              z3="-1.516634"/>
                        <atom elementType="H"
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                              x3="2.138099"
                              y3="1.434073"
                              z3="-1.150359"/>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.937603"
                              y3="1.456147"
                              z3="1.280617"/>
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                              x3="1.119616"
                              y3="1.592534"
                              z3="-1.516326"/>
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                              x3="2.13895"
                              y3="1.431842"
                              z3="-1.149349"/>
                        <atom elementType="H"
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                              x3="1.072537"
                              y3="1.664889"
                              z3="-2.607238"/>
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                              x3="0.259195"
                              y3="2.523062"
                              z3="-0.80649"/>
                        <atom elementType="C"
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                              x3="0.077751"
                              y3="2.395181"
                              z3="0.60922"/>
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                              x3="-0.933949"
                              y3="3.110819"
                              z3="1.276731"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.035798"
                              y3="3.032899"
                              z3="2.359655"/>
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                              x3="-1.799264"
                              y3="3.930189"
                              z3="0.568409"/>
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                              z3="1.095653"/>
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                              z3="-0.820769"/>
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                              x3="-2.347164"
                              y3="4.682909"
                              z3="-1.384313"/>
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                              y3="3.349943"
                              z3="-1.487316"/>
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                              x3="-0.574342"
                              y3="3.437734"
                              z3="-2.572039"/>
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                              z3="2.578676"/>
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                              y3="1.783112"
                              z3="3.350436"/>
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                              z3="2.51271"/>
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                              x3="2.334538"
                              y3="1.891285"
                              z3="1.380528"/>
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                              x3="2.668816"
                              y3="2.34011"
                              z3="0.439451"/>
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                              id="a21"
                              x3="2.979592"
                              y3="1.032498"
                              z3="1.616379"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.444378"
                              y3="2.647243"
                              z3="2.17698"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.246488"
                              y3="0.202771"
                              z3="-0.484226"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.467395"
                              y3="-2.391002"
                              z3="1.164966"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.967217"
                              y3="-2.142494"
                              z3="1.151367"/>
                        <atom elementType="N"
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                              x3="-0.140333"
                              y3="-2.017861"
                              z3="-0.126084"/>
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                              id="a27"
                              x3="2.653762"
                              y3="-2.874677"
                              z3="0.006105"/>
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                              id="a28"
                              x3="1.95739"
                              y3="-2.5633"
                              z3="-1.3114"/>
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                              y3="-2.825992"
                              z3="-1.205946"/>
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                              id="a34"
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                              y3="-2.437942"
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                              y3="-3.961797"
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                              y3="-1.894588"
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                              y3="-1.228836"
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                              id="a47"
                              x3="-0.997639"
                              y3="-1.097687"
                              z3="-2.905947"/>
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                              id="a48"
                              x3="-3.2093"
                              y3="-0.194769"
                              z3="-0.380477"/>
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                              id="a49"
                              x3="-3.835859"
                              y3="-0.641113"
                              z3="0.40623"/>
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                              id="a50"
                              x3="-2.592096"
                              y3="0.588914"
                              z3="0.128823"/>
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                              id="a51"
                              x3="-3.857499"
                              y3="0.365922"
                              z3="-1.068414"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.453915"
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                              y3="1.593605"
                              z3="-1.520879"/>
                        <atom elementType="H"
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                              x3="2.134248"
                              y3="1.431279"
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.942348"
                              y3="1.449434"
                              z3="1.269177"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.102378"
                              y3="1.59727"
                              z3="-1.530777"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122809"
                              y3="1.429658"
                              z3="-1.170406"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.048144"
                              y3="1.673703"
                              z3="-2.620944"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.248365"
                              y3="2.52433"
                              z3="-0.810281"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.078445"
                              y3="2.390837"
                              z3="0.606827"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.927598"
                              y3="3.104391"
                              z3="1.285317"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.019794"
                              y3="3.023204"
                              z3="2.368848"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.799844"
                              y3="3.925246"
                              z3="0.587427"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.574626"
                              y3="4.476552"
                              z3="1.123363"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.677395"
                              y3="4.042545"
                              z3="-0.80273"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.366474"
                              y3="4.682293"
                              z3="-1.358335"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.687899"
                              y3="3.351811"
                              z3="-1.480202"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.602696"
                              y3="3.443233"
                              z3="-2.56544"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.475913"
                              y3="0.986958"
                              z3="2.570702"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.512192"
                              y3="1.776174"
                              z3="3.342404"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.118729"
                              y3="0.162638"
                              z3="2.90937"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.564209"
                              y3="0.625468"
                              z3="2.512614"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340589"
                              y3="1.882641"
                              z3="1.359704"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.668674"
                              y3="2.333026"
                              z3="0.417206"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.98622"
                              y3="1.022516"
                              z3="1.588977"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.457299"
                              y3="2.63671"
                              z3="2.156957"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.261652"
                              y3="0.206015"
                              z3="-0.494351"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.454943"
                              y3="-2.387537"
                              z3="1.169455"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.954965"
                              y3="-2.140197"
                              z3="1.169866"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.142188"
                              y3="-2.013486"
                              z3="-0.126413"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.652091"
                              y3="-2.871714"
                              z3="0.030724"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.968345"
                              y3="-2.557203"
                              z3="-1.292504"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.47717"
                              y3="-2.81997"
                              z3="-1.201234"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.617326"
                              y3="-2.151975"
                              z3="-0.12517"/>
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                              id="a31"
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                              y3="-1.801083"
                              z3="1.962937"/>
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                              id="a32"
                              x3="0.230342"
                              y3="-3.449573"
                              z3="1.386838"/>
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                              id="a33"
                              x3="2.135302"
                              y3="-1.053548"
                              z3="1.069336"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.367499"
                              y3="-2.436603"
                              z3="2.14637"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.718514"
                              y3="-2.60369"
                              z3="-0.002935"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.609341"
                              y3="-3.959118"
                              z3="0.213542"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.137201"
                              y3="-1.500294"
                              z3="-1.573813"/>
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                              id="a38"
                              x3="2.389686"
                              y3="-3.160929"
                              z3="-2.110029"/>
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                              x3="-0.027738"
                              y3="-2.593448"
                              z3="-2.146263"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.289404"
                              y3="-3.888067"
                              z3="-0.976081"/>
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                              id="a41"
                              x3="-1.870236"
                              y3="-3.215873"
                              z3="-0.274013"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.956857"
                              y3="-1.914644"
                              z3="0.897637"/>
                        <atom elementType="C"
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                              x3="-2.368847"
                              y3="-1.22488"
                              z3="-1.151336"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.078479"
                              y3="-1.895927"
                              z3="-1.663045"/>
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                              x3="-1.448803"
                              y3="-0.478691"
                              z3="-2.145119"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.037558"
                              y3="0.294295"
                              z3="-2.665165"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.001472"
                              y3="-1.119638"
                              z3="-2.917834"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.192342"
                              y3="-0.178208"
                              z3="-0.387821"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.819197"
                              y3="-0.615224"
                              z3="0.403777"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.569368"
                              y3="0.604253"
                              z3="0.117783"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.838102"
                              y3="0.38632"
                              z3="-1.074918"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9423,1.4494,1.2692;1.1024,1.5973,-1.5308;2.1228,1.4297,-1.1704;1.0481,1.6737,-2.6209;.2484,2.5243,-.8103;.0784,2.3908,.6068;-.9276,3.1044,1.2853;-1.0198,3.0232,2.3688;-1.7998,3.9252,.5874;-2.5746,4.4766,1.1234;-1.6774,4.0425,-.8027;-2.3665,4.6823,-1.3583;-.6879,3.3518,-1.4802;-.6027,3.4432,-2.5654;.4759,.987,2.5707;.5122,1.7762,3.3424;1.1187,.1626,2.9094;-.5642,.6255,2.5126;2.3406,1.8826,1.3597;2.6687,2.333,.4172;2.9862,1.0225,1.589;2.4573,2.6367,2.157;-.2617,.206,-.4944;.4549,-2.3875,1.1695;1.955,-2.1402,1.1699;-.1422,-2.0135,-.1264;2.6521,-2.8717,.0307;1.9683,-2.5572,-1.2925;.4772,-2.82,-1.2012;-1.6173,-2.152,-.1252;-.0362,-1.8011,1.9629;.2303,-3.4496,1.3868;2.1353,-1.0535,1.0693;2.3675,-2.4366,2.1464;3.7185,-2.6037,-.0029;2.6093,-3.9591,.2135;2.1372,-1.5003,-1.5738;2.3897,-3.1609,-2.11;-.0277,-2.5934,-2.1463;.2894,-3.8881,-.9761;-1.8702,-3.2159,-.274;-1.9569,-1.9146,.8976;-2.3688,-1.2249,-1.1513;-3.0785,-1.8959,-1.663;-1.4488,-.4787,-2.1451;-2.0376,.2943,-2.6652;-1.0015,-1.1196,-2.9178;-3.1923,-.1782,-.3878;-3.8192,-.6152,.4038;-2.5694,.6043,.1178;-3.8381,.3863,-1.0749;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.940609"
                              y3="1.450784"
                              z3="1.273148"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.107883"
                              y3="1.595218"
                              z3="-1.526582"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127698"
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                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.939336"
                              y3="1.450072"
                              z3="1.272559"/>
                        <atom elementType="C"
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                              x3="1.108667"
                              y3="1.59317"
                              z3="-1.526284"/>
                        <atom elementType="H"
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                              x3="2.128213"
                              y3="1.426161"
                              z3="-1.162975"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057734"
                              y3="1.668267"
                              z3="-2.616764"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.253789"
                              y3="2.523151"
                              z3="-0.810045"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.0788"
                              y3="2.392092"
                              z3="0.606435"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.928213"
                              y3="3.108477"
                              z3="1.280421"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.024557"
                              y3="3.028729"
                              z3="2.363704"/>
                        <atom elementType="C"
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                              x3="-1.79603"
                              y3="3.930448"
                              z3="0.578319"/>
                        <atom elementType="H"
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                              x3="-2.571648"
                              y3="4.483996"
                              z3="1.110729"/>
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                              x3="-1.668019"
                              y3="4.046118"
                              z3="-0.81144"/>
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                              id="a12"
                              x3="-2.35349"
                              y3="4.686912"
                              z3="-1.370286"/>
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                              x3="-0.67769"
                              y3="3.352218"
                              z3="-1.484435"/>
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                              x3="-0.588273"
                              y3="3.442118"
                              z3="-2.569457"/>
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                              x3="0.467819"
                              y3="0.988469"
                              z3="2.572569"/>
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                              y3="1.777759"
                              z3="3.344289"/>
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                              x3="1.108634"
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                              x3="-0.572486"
                              y3="0.627992"
                              z3="2.51094"/>
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                              x3="2.3377"
                              y3="1.88187"
                              z3="1.367349"/>
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                              x3="2.669513"
                              y3="2.33047"
                              z3="0.425292"/>
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                              id="a21"
                              x3="2.981622"
                              y3="1.021422"
                              z3="1.60017"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.452435"
                              y3="2.637017"
                              z3="2.163872"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.259043"
                              y3="0.205023"
                              z3="-0.492097"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.458554"
                              y3="-2.389423"
                              z3="1.167553"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.958059"
                              y3="-2.138979"
                              z3="1.164388"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.142407"
                              y3="-2.014784"
                              z3="-0.126379"/>
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                              id="a27"
                              x3="2.653586"
                              y3="-2.867843"
                              z3="0.022529"/>
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                              id="a28"
                              x3="1.965716"
                              y3="-2.553603"
                              z3="-1.298655"/>
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                              id="a29"
                              x3="0.475207"
                              y3="-2.819108"
                              z3="-1.203774"/>
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                              y3="-2.154564"
                              z3="-0.121554"/>
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                              y3="-1.804981"
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                              y3="-3.452213"
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                              y3="-1.051775"
                              z3="1.064875"/>
                        <atom elementType="H"
                              id="a34"
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                              y3="-2.435676"
                              z3="2.139419"/>
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                              y3="-2.597602"
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                              y3="-3.9555"
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                              x3="-1.954174"
                              y3="-1.9171"
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                              y3="-1.228332"
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                              y3="-0.476033"
                              z3="-2.138762"/>
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                              x3="-2.0451"
                              y3="0.297034"
                              z3="-2.656062"/>
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                              x3="-1.006044"
                              y3="-1.113374"
                              z3="-2.91422"/>
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                              x3="-3.197771"
                              y3="-0.186408"
                              z3="-0.37979"/>
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                              id="a49"
                              x3="-3.823376"
                              y3="-0.62745"
                              z3="0.410588"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.575307"
                              y3="0.595079"
                              z3="0.127552"/>
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                              id="a51"
                              x3="-3.845097"
                              y3="0.378588"
                              z3="-1.065032"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.940422"
                              y3="1.448037"
                              z3="1.268606"/>
                        <atom elementType="C"
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                              x3="1.103703"
                              y3="1.59428"
                              z3="-1.530814"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.123635"
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                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.944322"
                              y3="1.44448"
                              z3="1.260889"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.091265"
                              y3="1.598314"
                              z3="-1.541123"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.112257"
                              y3="1.425757"
                              z3="-1.184926"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032616"
                              y3="1.677087"
                              z3="-2.630817"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.242077"
                              y3="2.524234"
                              z3="-0.814341"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.079059"
                              y3="2.387926"
                              z3="0.603632"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.922633"
                              y3="3.101561"
                              z3="1.288628"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.008994"
                              y3="3.018813"
                              z3="2.37251"/>
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                              x3="-1.798144"
                              y3="3.924073"
                              z3="0.596914"/>
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                              id="a10"
                              x3="-2.569445"
                              y3="4.475232"
                              z3="1.137987"/>
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                              x3="-1.683524"
                              y3="4.042967"
                              z3="-0.793837"/>
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                              x3="-2.375409"
                              y3="4.683767"
                              z3="-1.344735"/>
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                              x3="-0.698038"
                              y3="3.352904"
                              z3="-1.477785"/>
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                              x3="-0.618678"
                              y3="3.44615"
                              z3="-2.563317"/>
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                              x3="0.482756"
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                              z3="2.564544"/>
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                              y3="1.772332"
                              z3="3.33585"/>
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                              x3="-0.558311"
                              y3="0.623716"
                              z3="2.510986"/>
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                              x3="2.34367"
                              y3="1.875336"
                              z3="1.345935"/>
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                              x3="2.66875"
                              y3="2.325671"
                              z3="0.402379"/>
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                              id="a21"
                              x3="2.988786"
                              y3="1.014009"
                              z3="1.572098"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.464904"
                              y3="2.628728"
                              z3="2.143143"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.272217"
                              y3="0.207385"
                              z3="-0.501309"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.445691"
                              y3="-2.387291"
                              z3="1.172036"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.945498"
                              y3="-2.139147"
                              z3="1.183478"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.143826"
                              y3="-2.011156"
                              z3="-0.12685"/>
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                              id="a27"
                              x3="2.65149"
                              y3="-2.867624"
                              z3="0.047975"/>
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                              id="a28"
                              x3="1.977349"
                              y3="-2.548909"
                              z3="-1.279057"/>
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                              id="a29"
                              x3="0.485897"
                              y3="-2.813304"
                              z3="-1.199427"/>
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                              id="a30"
                              x3="-1.618642"
                              y3="-2.158497"
                              z3="-0.13649"/>
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                              z3="1.963697"/>
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                              y3="-3.450179"
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                              y3="-1.052472"
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                              id="a34"
                              x3="2.35102"
                              y3="-2.437178"
                              z3="2.16243"/>
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                              id="a35"
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                              y3="-2.599248"
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                              id="a36"
                              x3="2.607572"
                              y3="-3.955591"
                              z3="0.227115"/>
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                              y3="-3.882329"
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                              z3="-2.676063"/>
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                              id="a47"
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                              y3="-1.132849"
                              z3="-2.925466"/>
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                              x3="-3.179001"
                              y3="-0.168112"
                              z3="-0.385733"/>
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                              id="a49"
                              x3="-3.804436"
                              y3="-0.600352"
                              z3="0.409535"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.550953"
                              y3="0.612145"
                              z3="0.117914"/>
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                              id="a51"
                              x3="-3.824275"
                              y3="0.400857"
                              z3="-1.069634"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.946614"
                              y3="1.443241"
                              z3="1.258096"/>
                        <atom elementType="C"
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                              x3="1.085031"
                              y3="1.60027"
                              z3="-1.545886"/>
                        <atom elementType="H"
                              id="a3"
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                              y3="0.390136"
                              z3="-1.089971"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.947,1.4451,1.2611;1.0869,1.5995,-1.5425;2.1082,1.424,-1.1886;1.0257,1.6785,-2.632;.2406,2.5258,-.813;.0811,2.3886,.6058;-.9193,3.1013,1.2936;-1.0031,3.0178,2.3777;-1.7968,3.924,.6046;-2.567,4.4744,1.1479;-1.6854,4.0441,-.7864;-2.3789,4.6851,-1.3351;-.7014,3.3548,-1.4734;-.6249,3.4488,-2.5591;.4882,.9842,2.5659;.5315,1.7738,3.3369;1.1312,.1586,2.9008;-.553,.6252,2.5148;2.3468,1.8751,1.3432;2.6702,2.3252,.3989;2.9918,1.0134,1.5679;2.4703,2.6284,2.1401;-.2771,.2107,-.4993;.4463,-2.3836,1.1734;1.9466,-2.1384,1.1841;-.1428,-2.0083,-.1258;2.6508,-2.8703,.0497;1.9769,-2.5525,-1.2777;.485,-2.8136,-1.1971;-1.6178,-2.1529,-.1341;-.0494,-1.7978,1.9645;.2196,-3.4459,1.3878;2.1288,-1.0523,1.0842;2.3517,-2.4356,2.1635;3.7179,-2.6041,.0242;2.6047,-3.9579,.2308;2.1491,-1.4956,-1.5562;2.4027,-3.1559,-2.0932;-.0127,-2.5862,-2.1456;.2951,-3.8818,-.9741;-1.8647,-3.2168,-.2927;-1.9658,-1.9232,.8875;-2.3674,-1.2245,-1.1605;-3.0793,-1.8958,-1.6686;-1.4487,-.4866,-2.1558;-2.0369,.2847,-2.6793;-1.0021,-1.1317,-2.9251;-3.1873,-.1735,-.4006;-3.8153,-.6074,.3918;-2.566,.6109,.1049;-3.8314,.3901,-1.09;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.948395"
                              y3="1.443801"
                              z3="1.259575"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.082258"
                              y3="1.600219"
                              z3="-1.545189"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.103544"
                              y3="1.421161"
                              z3="-1.193338"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.018997"
                              y3="1.680339"
                              z3="-2.63444"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.239041"
                              y3="2.526917"
                              z3="-0.81284"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.082343"
                              y3="2.388411"
                              z3="0.606422"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.916146"
                              y3="3.101069"
                              z3="1.297084"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.997687"
                              y3="3.016593"
                              z3="2.381202"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.794591"
                              y3="3.925019"
                              z3="0.610703"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.563312"
                              y3="4.475395"
                              z3="1.156215"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.686115"
                              y3="4.046398"
                              z3="-0.780403"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.380294"
                              y3="4.688425"
                              z3="-1.326978"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.70406"
                              y3="3.357199"
                              z3="-1.470271"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.629876"
                              y3="3.45234"
                              z3="-2.556012"/>
                        <atom elementType="C"
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                              x3="0.492065"
                              y3="0.983624"
                              z3="2.565465"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.537762"
                              y3="1.773449"
                              z3="3.336025"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.134984"
                              y3="0.157529"
                              z3="2.899192"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.549626"
                              y3="0.625485"
                              z3="2.516668"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.348836"
                              y3="1.872292"
                              z3="1.338764"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.670794"
                              y3="2.322089"
                              z3="0.39389"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.993373"
                              y3="1.009826"
                              z3="1.562163"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.474731"
                              y3="2.625417"
                              z3="2.135495"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.282953"
                              y3="0.213205"
                              z3="-0.500296"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.445095"
                              y3="-2.380948"
                              z3="1.174737"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.945531"
                              y3="-2.136996"
                              z3="1.187101"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.142602"
                              y3="-2.005757"
                              z3="-0.125285"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.650526"
                              y3="-2.870013"
                              z3="0.053936"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.978536"
                              y3="-2.551981"
                              z3="-1.274328"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.486348"
                              y3="-2.811938"
                              z3="-1.195314"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.617549"
                              y3="-2.151493"
                              z3="-0.134625"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.051058"
                              y3="-1.794644"
                              z3="1.965137"/>
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                              id="a32"
                              x3="0.217459"
                              y3="-3.443009"
                              z3="1.3890"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.1286"
                              y3="-1.051214"
                              z3="1.086591"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.349143"
                              y3="-2.43414"
                              z3="2.16712"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.717898"
                              y3="-2.604734"
                              z3="0.029631"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.603324"
                              y3="-3.95748"
                              z3="0.235309"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.151789"
                              y3="-1.495252"
                              z3="-1.552857"/>
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                              id="a38"
                              x3="2.404606"
                              y3="-3.155983"
                              z3="-2.089206"/>
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                              id="a39"
                              x3="-0.009982"
                              y3="-2.584998"
                              z3="-2.144596"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.295589"
                              y3="-3.879882"
                              z3="-0.971775"/>
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                              id="a41"
                              x3="-1.863707"
                              y3="-3.215993"
                              z3="-0.290162"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.966617"
                              y3="-1.918951"
                              z3="0.886039"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.366937"
                              y3="-1.226677"
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                              id="a44"
                              x3="-3.076456"
                              y3="-1.900235"
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                        <atom elementType="C"
                              id="a45"
                              x3="-1.448335"
                              y3="-0.489234"
                              z3="-2.158764"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.036956"
                              y3="0.280606"
                              z3="-2.683864"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.999831"
                              y3="-1.134645"
                              z3="-2.926591"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.19063"
                              y3="-0.176088"
                              z3="-0.408571"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.819545"
                              y3="-0.609986"
                              z3="0.383048"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.572479"
                              y3="0.610539"
                              z3="0.097373"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.834224"
                              y3="0.384923"
                              z3="-1.100557"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.948226"
                              y3="1.444027"
                              z3="1.261889"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.08319"
                              y3="1.598997"
                              z3="-1.5426"/>
                        <atom elementType="H"
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                              y3="0.360195"
                              z3="-1.111353"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.945548"
                              y3="1.447302"
                              z3="1.269838"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.093561"
                              y3="1.594506"
                              z3="-1.533788"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113112"
                              y3="1.414527"
                              z3="-1.177201"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.035564"
                              y3="1.672158"
                              z3="-2.623602"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.250236"
                              y3="2.527276"
                              z3="-0.80835"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.085296"
                              y3="2.392705"
                              z3="0.610175"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.915379"
                              y3="3.109236"
                              z3="1.29343"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.00404"
                              y3="3.026689"
                              z3="2.377155"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.7866"
                              y3="3.935177"
                              z3="0.600095"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.557133"
                              y3="4.488718"
                              z3="1.139828"/>
                        <atom elementType="C"
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                              x3="-1.668302"
                              y3="4.054916"
                              z3="-0.790282"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.356383"
                              y3="4.699024"
                              z3="-1.342078"/>
                        <atom elementType="C"
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                              x3="-0.684659"
                              y3="3.360774"
                              z3="-1.472959"/>
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                              x3="-0.603407"
                              y3="3.45379"
                              z3="-2.55837"/>
                        <atom elementType="C"
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                              x3="0.481296"
                              y3="0.988907"
                              z3="2.57347"/>
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                              x3="0.523869"
                              y3="1.779011"
                              z3="3.343955"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.121167"
                              y3="0.161952"
                              z3="2.911123"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.560729"
                              y3="0.632258"
                              z3="2.519352"/>
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                              id="a19"
                              x3="2.346418"
                              y3="1.872943"
                              z3="1.355477"/>
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                              id="a20"
                              x3="2.674402"
                              y3="2.319376"
                              z3="0.411057"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.98788"
                              y3="1.009757"
                              z3="1.584786"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.469636"
                              y3="2.628044"
                              z3="2.150769"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.280251"
                              y3="0.215503"
                              z3="-0.492133"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.456653"
                              y3="-2.378607"
                              z3="1.171879"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.956851"
                              y3="-2.133048"
                              z3="1.171571"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.141221"
                              y3="-2.004991"
                              z3="-0.123879"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.652602"
                              y3="-2.867416"
                              z3="0.033437"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.968816"
                              y3="-2.553725"
                              z3="-1.289953"/>
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                              id="a29"
                              x3="0.477353"
                              y3="-2.813897"
                              z3="-1.197466"/>
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                              id="a30"
                              x3="-1.615801"
                              y3="-2.146056"
                              z3="-0.11971"/>
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                              id="a31"
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                              y3="-1.792088"
                              z3="1.965604"/>
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                              y3="-3.440703"
                              z3="1.38876"/>
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                              id="a33"
                              x3="2.137984"
                              y3="-1.047043"
                              z3="1.068682"/>
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                              id="a34"
                              x3="2.36913"
                              y3="-2.428673"
                              z3="2.148431"/>
                        <atom elementType="H"
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                              x3="3.719387"
                              y3="-2.60091"
                              z3="-0.000963"/>
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                              id="a36"
                              x3="2.608437"
                              y3="-3.954495"
                              z3="0.217911"/>
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                              id="a37"
                              x3="2.138884"
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                              z3="-1.572878"/>
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                              y3="-3.881247"
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                              x3="-1.869042"
                              y3="-3.212485"
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                              id="a42"
                              x3="-1.954546"
                              y3="-1.890768"
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                              y3="-1.238555"
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                              x3="-3.060214"
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                              x3="-1.453207"
                              y3="-0.482991"
                              z3="-2.146051"/>
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                              id="a46"
                              x3="-2.047048"
                              y3="0.284573"
                              z3="-2.668477"/>
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                              id="a47"
                              x3="-0.994305"
                              y3="-1.117279"
                              z3="-2.917277"/>
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                              id="a48"
                              x3="-3.217698"
                              y3="-0.203227"
                              z3="-0.414458"/>
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                              id="a49"
                              x3="-3.847917"
                              y3="-0.647967"
                              z3="0.37017"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.610889"
                              y3="0.587744"
                              z3="0.097209"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.862804"
                              y3="0.34978"
                              z3="-1.111439"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.944097"
                              y3="1.4491"
                              z3="1.273713"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.099262"
                              y3="1.591883"
                              z3="-1.529147"/>
                        <atom elementType="H"
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                              z3="-1.104336"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.940924"
                              y3="1.452858"
                              z3="1.280631"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111507"
                              y3="1.585805"
                              z3="-1.519698"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.129441"
                              y3="1.410329"
                              z3="-1.155874"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.061414"
                              y3="1.658867"
                              z3="-2.610381"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.264145"
                              y3="2.525143"
                              z3="-0.805815"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.086847"
                              y3="2.397551"
                              z3="0.611271"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.917972"
                              y3="3.119221"
                              z3="1.282661"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.01702"
                              y3="3.040786"
                              z3="2.365813"/>
                        <atom elementType="C"
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                              x3="-1.779683"
                              y3="3.945678"
                              z3="0.578005"/>
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                              id="a10"
                              x3="-2.553633"
                              y3="4.503505"
                              z3="1.108373"/>
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                              x3="-1.647317"
                              y3="4.0609"
                              z3="-0.811388"/>
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                              id="a12"
                              x3="-2.327504"
                              y3="4.705936"
                              z3="-1.371798"/>
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                              x3="-0.660113"
                              y3="3.360364"
                              z3="-1.4823"/>
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                              x3="-0.568357"
                              y3="3.44891"
                              z3="-2.567236"/>
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                              x3="0.465703"
                              y3="0.995329"
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                              x3="0.501753"
                              y3="1.785548"
                              z3="3.351311"/>
                        <atom elementType="H"
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                              x3="1.102717"
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                              x3="-0.575974"
                              y3="0.638688"
                              z3="2.518124"/>
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                              x3="2.341271"
                              y3="1.877784"
                              z3="1.376047"/>
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                              x3="2.676861"
                              y3="2.320988"
                              z3="0.432749"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.980368"
                              y3="1.014948"
                              z3="1.613163"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.45871"
                              y3="2.63537"
                              z3="2.169869"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.268807"
                              y3="0.212937"
                              z3="-0.482651"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.466788"
                              y3="-2.383212"
                              z3="1.166855"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.966175"
                              y3="-2.132888"
                              z3="1.155443"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.141133"
                              y3="-2.008902"
                              z3="-0.123938"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.654813"
                              y3="-2.863532"
                              z3="0.010491"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.959813"
                              y3="-2.550882"
                              z3="-1.307392"/>
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                              id="a29"
                              x3="0.469559"
                              y3="-2.814734"
                              z3="-1.203936"/>
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                              id="a30"
                              x3="-1.615201"
                              y3="-2.147974"
                              z3="-0.108675"/>
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                              y3="-1.799108"
                              z3="1.964908"/>
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                              x3="0.24637"
                              y3="-3.446202"
                              z3="1.383879"/>
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                              id="a33"
                              x3="2.143505"
                              y3="-1.045865"
                              z3="1.053926"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.387211"
                              y3="-2.428994"
                              z3="2.128398"/>
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                              y3="-2.593866"
                              z3="-0.032266"/>
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                              id="a36"
                              x3="2.615389"
                              y3="-3.950906"
                              z3="0.194305"/>
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                              id="a37"
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                              y3="-1.494078"
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                              y3="-3.882915"
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                              y3="-3.214943"
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                              x3="-1.945051"
                              y3="-1.883761"
                              z3="0.911151"/>
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                              x3="-2.374935"
                              y3="-1.246874"
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                              y3="-1.936485"
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                              x3="-1.462466"
                              y3="-0.470839"
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                              id="a46"
                              x3="-2.061715"
                              y3="0.297172"
                              z3="-2.642835"/>
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                              id="a47"
                              x3="-0.998052"
                              y3="-1.093452"
                              z3="-2.905465"/>
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                              x3="-3.238975"
                              y3="-0.22818"
                              z3="-0.400865"/>
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                              id="a49"
                              x3="-3.867125"
                              y3="-0.685903"
                              z3="0.378032"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.638168"
                              y3="0.562542"
                              z3="0.116729"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.888072"
                              y3="0.322663"
                              z3="-1.095859"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.941038"
                              y3="1.450318"
                              z3="1.276938"/>
                        <atom elementType="C"
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                              x3="1.107382"
                              y3="1.586551"
                              z3="-1.523911"/>
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                              x3="-3.889236"
                              y3="0.323233"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.937929"
                              y3="1.454276"
                              z3="1.283926"/>
                        <atom elementType="C"
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                              x3="1.119645"
                              y3="1.580797"
                              z3="-1.514703"/>
                        <atom elementType="H"
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                              x3="2.136771"
                              y3="1.407128"
                              z3="-1.147524"/>
                        <atom elementType="H"
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                              x3="1.073372"
                              y3="1.652094"
                              z3="-2.605757"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.270722"
                              y3="2.523398"
                              z3="-0.806191"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.087363"
                              y3="2.399159"
                              z3="0.610066"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.918731"
                              y3="3.124206"
                              z3="1.275784"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.022767"
                              y3="3.047861"
                              z3="2.358624"/>
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                              x3="-1.775185"
                              y3="3.951579"
                              z3="0.565789"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.550211"
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                              z3="1.091695"/>
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                              y3="4.064401"
                              z3="-0.823109"/>
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                              id="a12"
                              x3="-2.312018"
                              y3="4.710367"
                              z3="-1.387622"/>
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                              x3="-0.647826"
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                              z3="-1.488348"/>
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                              x3="-0.550936"
                              y3="3.446404"
                              z3="-2.573008"/>
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                              x3="0.457156"
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                              z3="2.582158"/>
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                              x3="0.490498"
                              y3="1.787973"
                              z3="3.352831"/>
                        <atom elementType="H"
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                              x3="1.09232"
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                              x3="-0.584499"
                              y3="0.641487"
                              z3="2.515659"/>
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                              x3="2.338171"
                              y3="1.878341"
                              z3="1.384045"/>
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                              x3="2.677651"
                              y3="2.319664"
                              z3="0.441245"/>
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                              id="a21"
                              x3="2.975775"
                              y3="1.015499"
                              z3="1.625133"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.45306"
                              y3="2.637233"
                              z3="2.1770"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.263817"
                              y3="0.210716"
                              z3="-0.480247"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.469433"
                              y3="-2.38717"
                              z3="1.164308"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.968184"
                              y3="-2.133144"
                              z3="1.150669"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.141652"
                              y3="-2.011333"
                              z3="-0.12456"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.656327"
                              y3="-2.859367"
                              z3="0.002594"/>
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                              id="a28"
                              x3="1.958257"
                              y3="-2.545162"
                              z3="-1.31331"/>
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                              id="a29"
                              x3="0.468713"
                              y3="-2.812667"
                              z3="-1.208068"/>
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                              z3="-0.10703"/>
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                              y3="-3.451108"
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                              y3="-1.045363"
                              z3="1.051735"/>
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                              id="a34"
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                              y3="-2.430536"
                              z3="2.122079"/>
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                              y3="-2.58721"
                              z3="-0.041514"/>
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                              x3="2.619683"
                              y3="-3.947263"
                              z3="0.183872"/>
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                              id="a37"
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                              id="a42"
                              x3="-1.943711"
                              y3="-1.893779"
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                              y3="-1.250154"
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                              x3="-3.056948"
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                              y3="-0.46592"
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                              x3="-2.072111"
                              y3="0.302707"
                              z3="-2.630166"/>
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                              id="a47"
                              x3="-1.005835"
                              y3="-1.084239"
                              z3="-2.901149"/>
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                              id="a48"
                              x3="-3.245414"
                              y3="-0.237751"
                              z3="-0.387046"/>
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                              id="a49"
                              x3="-3.871119"
                              y3="-0.700969"
                              z3="0.390603"/>
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                              id="a50"
                              x3="-2.644683"
                              y3="0.55118"
                              z3="0.132803"/>
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                              id="a51"
                              x3="-3.897394"
                              y3="0.314743"
                              z3="-1.078038"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.938093"
                              y3="1.452073"
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                              x3="1.116064"
                              y3="1.581356"
                              z3="-1.518684"/>
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                              z3="-1.06436"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.935142"
                              y3="1.455559"
                              z3="1.287367"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.127928"
                              y3="1.57629"
                              z3="-1.510433"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.144296"
                              y3="1.404057"
                              z3="-1.140273"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.085124"
                              y3="1.646042"
                              z3="-2.601811"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.277754"
                              y3="2.522077"
                              z3="-0.806751"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.088633"
                              y3="2.400803"
                              z3="0.608836"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.918631"
                              y3="3.12891"
                              z3="1.269299"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.027421"
                              y3="3.054327"
                              z3="2.3518"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.770061"
                              y3="3.957289"
                              z3="0.55442"/>
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                              id="a10"
                              x3="-2.546094"
                              y3="4.520311"
                              z3="1.076203"/>
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                              x3="-1.624657"
                              y3="4.068111"
                              z3="-0.833955"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.296473"
                              y3="4.715048"
                              z3="-1.402196"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.635376"
                              y3="3.360242"
                              z3="-1.494002"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.533718"
                              y3="3.444731"
                              z3="-2.578367"/>
                        <atom elementType="C"
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                              x3="0.448451"
                              y3="1.000056"
                              z3="2.583845"/>
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                              x3="0.47932"
                              y3="1.790724"
                              z3="3.354342"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.081358"
                              y3="0.172268"
                              z3="2.932934"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.593303"
                              y3="0.644944"
                              z3="2.513207"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.33541"
                              y3="1.87821"
                              z3="1.392532"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.679198"
                              y3="2.317505"
                              z3="0.450335"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.971091"
                              y3="1.015115"
                              z3="1.637758"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.447857"
                              y3="2.638366"
                              z3="2.184631"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.25865"
                              y3="0.209208"
                              z3="-0.478188"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.472442"
                              y3="-2.39019"
                              z3="1.161892"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.970573"
                              y3="-2.132586"
                              z3="1.145551"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.14206"
                              y3="-2.013158"
                              z3="-0.125017"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.657881"
                              y3="-2.854979"
                              z3="-0.005461"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.956416"
                              y3="-2.53981"
                              z3="-1.319349"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.467595"
                              y3="-2.810682"
                              z3="-1.21173"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.61553"
                              y3="-2.158245"
                              z3="-0.10481"/>
                        <atom elementType="H"
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                              x3="-0.013972"
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                              id="a32"
                              x3="0.257735"
                              y3="-3.45502"
                              z3="1.375443"/>
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                              id="a33"
                              x3="2.142672"
                              y3="-1.04413"
                              z3="1.048579"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.397102"
                              y3="-2.430814"
                              z3="2.115442"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.72218"
                              y3="-2.580414"
                              z3="-0.051311"/>
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                              id="a36"
                              x3="2.623996"
                              y3="-3.943296"
                              z3="0.1738"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.116421"
                              y3="-1.480987"
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                              id="a38"
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                              y3="-3.138278"
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                              id="a39"
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                              id="a40"
                              x3="0.287215"
                              y3="-3.880889"
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                              x3="-1.867913"
                              y3="-3.225636"
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                              id="a42"
                              x3="-1.942236"
                              y3="-1.90218"
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                              x3="-2.383749"
                              y3="-1.253826"
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                              x3="-3.059263"
                              y3="-1.941764"
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                              x3="-1.477781"
                              y3="-0.461646"
                              z3="-2.110447"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.082944"
                              y3="0.307232"
                              z3="-2.617377"/>
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                              id="a47"
                              x3="-1.013466"
                              y3="-1.075532"
                              z3="-2.895893"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.25334"
                              y3="-0.248224"
                              z3="-0.375015"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.876943"
                              y3="-0.717252"
                              z3="0.400869"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.653539"
                              y3="0.539316"
                              z3="0.147381"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.907987"
                              y3="0.305205"
                              z3="-1.062747"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.932594"
                              y3="1.456694"
                              z3="1.289772"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.133496"
                              y3="1.573228"
                              z3="-1.507573"/>
                        <atom elementType="H"
                              id="a3"
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                              z3="-1.040799"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.929688"
                              y3="1.456213"
                              z3="1.289754"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.136807"
                              y3="1.570387"
                              z3="-1.507021"/>
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                              id="a3"
                              x3="2.152416"
                              y3="1.400855"
                              z3="-1.133233"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.098262"
                              y3="1.63853"
                              z3="-2.598755"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.284285"
                              y3="2.519217"
                              z3="-0.809195"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.088026"
                              y3="2.401593"
                              z3="0.605403"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.920526"
                              y3="3.133633"
                              z3="1.259409"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.034978"
                              y3="3.061403"
                              z3="2.341488"/>
                        <atom elementType="C"
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                              x3="-1.765866"
                              y3="3.963052"
                              z3="0.538584"/>
                        <atom elementType="H"
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                              x3="-2.542981"
                              y3="4.529253"
                              z3="1.055298"/>
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                              x3="-1.612995"
                              y3="4.070955"
                              z3="-0.849174"/>
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                              id="a12"
                              x3="-2.279918"
                              y3="4.718852"
                              z3="-1.422056"/>
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                              x3="-0.622512"
                              y3="3.358823"
                              z3="-1.502742"/>
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                              x3="-0.515014"
                              y3="3.440913"
                              z3="-2.586724"/>
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                              x3="0.435606"
                              y3="1.002204"
                              z3="2.58404"/>
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                              y3="1.793342"
                              z3="3.354172"/>
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                              y3="0.648089"
                              z3="2.508164"/>
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                              x3="2.329784"
                              y3="1.877709"
                              z3="1.401395"/>
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                              x3="2.678868"
                              y3="2.314606"
                              z3="0.460017"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.963392"
                              y3="1.014595"
                              z3="1.651886"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.438736"
                              y3="2.639507"
                              z3="2.192408"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.251746"
                              y3="0.205009"
                              z3="-0.477526"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.474027"
                              y3="-2.396662"
                              z3="1.158459"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.971276"
                              y3="-2.133878"
                              z3="1.141831"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.142787"
                              y3="-2.017215"
                              z3="-0.126643"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.660156"
                              y3="-2.849431"
                              z3="-0.012499"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.956874"
                              y3="-2.531161"
                              z3="-1.324659"/>
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                              id="a29"
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                              y3="-2.807559"
                              z3="-1.217508"/>
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                              id="a30"
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                              y3="-2.168408"
                              z3="-0.10641"/>
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                              y3="-3.462823"
                              z3="1.368813"/>
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                              id="a33"
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                              y3="-1.04439"
                              z3="1.049082"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.399664"
                              y3="-2.43416"
                              z3="2.110256"/>
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                              y3="-2.571334"
                              z3="-0.057934"/>
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                              x3="2.629786"
                              y3="-3.93856"
                              z3="0.16238"/>
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                              y3="-1.470593"
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                              x3="-1.942796"
                              y3="-1.926077"
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                              x3="-1.488155"
                              y3="-0.457417"
                              z3="-2.101203"/>
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                              x3="-2.096261"
                              y3="0.313256"
                              z3="-2.601801"/>
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                              x3="-1.028318"
                              y3="-1.068218"
                              z3="-2.891949"/>
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                              x3="-3.251337"
                              y3="-0.252328"
                              z3="-0.351283"/>
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                              id="a49"
                              x3="-3.870977"
                              y3="-0.724945"
                              z3="0.425603"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.645863"
                              y3="0.530148"
                              z3="0.171937"/>
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                              id="a51"
                              x3="-3.909321"
                              y3="0.30721"
                              z3="-1.030868"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.929962"
                              y3="1.454246"
                              z3="1.286365"/>
                        <atom elementType="C"
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                              x3="1.133236"
                              y3="1.571094"
                              z3="-1.510678"/>
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                              x3="-3.892145"
                              y3="0.334562"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.929943"
                              y3="1.4503"
                              z3="1.279829"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.126149"
                              y3="1.572305"
                              z3="-1.518008"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.142487"
                              y3="1.401008"
                              z3="-1.147214"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.0841"
                              y3="1.642994"
                              z3="-2.609354"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.274913"
                              y3="2.51708"
                              z3="-0.814571"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084977"
                              y3="2.396276"
                              z3="0.600582"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.920673"
                              y3="3.126974"
                              z3="1.260812"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.029211"
                              y3="3.053304"
                              z3="2.343394"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.770953"
                              y3="3.956073"
                              z3="0.545707"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.545745"
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                              z3="1.067267"/>
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                              x3="-1.626211"
                              y3="4.064838"
                              z3="-0.842927"/>
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                              id="a12"
                              x3="-2.297409"
                              y3="4.711973"
                              z3="-1.411682"/>
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                              x3="-0.637839"
                              y3="3.355338"
                              z3="-1.502414"/>
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                              x3="-0.535996"
                              y3="3.439075"
                              z3="-2.586824"/>
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                              x3="0.440987"
                              y3="0.99536"
                              z3="2.575782"/>
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                              x3="0.472168"
                              y3="1.786009"
                              z3="3.346263"/>
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                              x3="1.072272"
                              y3="0.166687"
                              z3="2.92566"/>
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                              x3="-0.601117"
                              y3="0.641746"
                              z3="2.503726"/>
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                              x3="2.330232"
                              y3="1.872452"
                              z3="1.386933"/>
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                              id="a20"
                              x3="2.67565"
                              y3="2.310973"
                              z3="0.444963"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.965254"
                              y3="1.009317"
                              z3="1.633766"/>
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                              id="a22"
                              x3="2.441693"
                              y3="2.633082"
                              z3="2.178713"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.258707"
                              y3="0.20227"
                              z3="-0.487054"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.463607"
                              y3="-2.399503"
                              z3="1.160455"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.960714"
                              y3="-2.135512"
                              z3="1.157321"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.143661"
                              y3="-2.017759"
                              z3="-0.12864"/>
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                              id="a27"
                              x3="2.660631"
                              y3="-2.846798"
                              z3="0.007097"/>
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                              id="a28"
                              x3="1.968684"
                              y3="-2.523725"
                              z3="-1.309819"/>
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                              id="a29"
                              x3="0.480398"
                              y3="-2.802755"
                              z3="-1.216894"/>
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                              id="a30"
                              x3="-1.617322"
                              y3="-2.177671"
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                              id="a31"
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                              y3="-1.827298"
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                              y3="-3.466421"
                              z3="1.366359"/>
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                              x3="2.129004"
                              y3="-1.045837"
                              z3="1.068438"/>
                        <atom elementType="H"
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                              x3="2.380719"
                              y3="-2.438028"
                              z3="2.128728"/>
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                              x3="3.724195"
                              y3="-2.567789"
                              z3="-0.027685"/>
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                              id="a36"
                              x3="2.6294"
                              y3="-3.936605"
                              z3="0.177507"/>
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                              x3="2.126622"
                              y3="-1.461886"
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                              y3="-3.875776"
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                              x3="-1.854869"
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                              id="a42"
                              x3="-1.954926"
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                              y3="-0.467147"
                              z3="-2.115991"/>
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                              id="a46"
                              x3="-2.091494"
                              y3="0.305649"
                              z3="-2.618047"/>
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                              id="a47"
                              x3="-1.039985"
                              y3="-1.090056"
                              z3="-2.904166"/>
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                              id="a48"
                              x3="-3.225313"
                              y3="-0.223359"
                              z3="-0.337929"/>
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                              id="a49"
                              x3="-3.84293"
                              y3="-0.682375"
                              z3="0.448535"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.603901"
                              y3="0.55265"
                              z3="0.178164"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.88216"
                              y3="0.347705"
                              z3="-1.008984"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.930725"
                              y3="1.448123"
                              z3="1.276089"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.121283"
                              y3="1.573471"
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                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="1.443759"
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                              y3="1.57692"
                              z3="-1.531878"/>
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                              y3="1.40052"
                              z3="-1.166968"/>
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                              y3="1.651237"
                              z3="-2.622574"/>
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                              y3="2.517367"
                              z3="-0.81878"/>
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                              x3="0.083862"
                              y3="2.391391"
                              z3="0.597632"/>
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                              x3="-0.917006"
                              y3="3.119628"
                              z3="1.268106"/>
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                              x3="-1.774714"
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                              y3="1.001398"
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                              id="a22"
                              x3="2.452501"
                              y3="2.624016"
                              z3="2.158973"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.272196"
                              y3="0.20379"
                              z3="-0.497018"/>
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                              x3="0.451029"
                              y3="-2.397879"
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                              id="a25"
                              x3="1.948297"
                              y3="-2.135306"
                              z3="1.175893"/>
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                              y3="-2.014649"
                              z3="-0.12931"/>
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                              x3="2.658937"
                              y3="-2.845599"
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                              y3="0.572888"
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                              id="a51"
                              x3="-3.857247"
                              y3="0.375747"
                              z3="-1.008867"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
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                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="1.114944"
                              y3="1.575006"
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                              x3="-3.855732"
                              y3="0.37663"
                              z3="-0.997206"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.933479"
                              y3="1.442329"
                              z3="1.267185"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10694"
                              y3="1.576805"
                              z3="-1.534673"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124348"
                              y3="1.398266"
                              z3="-1.170725"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057371"
                              y3="1.651782"
                              z3="-2.625264"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.262109"
                              y3="2.517552"
                              z3="-0.820053"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.084291"
                              y3="2.390829"
                              z3="0.596836"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.915533"
                              y3="3.119268"
                              z3="1.26865"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.013776"
                              y3="3.04225"
                              z3="2.351962"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.773488"
                              y3="3.9496"
                              z3="0.564391"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.54359"
                              y3="4.512413"
                              z3="1.095091"/>
                        <atom elementType="C"
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                              x3="-1.642663"
                              y3="4.061843"
                              z3="-0.825473"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.320364"
                              y3="4.709418"
                              z3="-1.385978"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.659473"
                              y3="3.356005"
                              z3="-1.496509"/>
                        <atom elementType="H"
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                              x3="-0.568014"
                              y3="3.443421"
                              z3="-2.581565"/>
                        <atom elementType="C"
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                              x3="0.453956"
                              y3="0.987813"
                              z3="2.566821"/>
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                              x3="0.492848"
                              y3="1.778404"
                              z3="3.336988"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.086285"
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                              z3="2.911677"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.589231"
                              y3="0.636193"
                              z3="2.502702"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.33516"
                              y3="1.862333"
                              z3="1.364919"/>
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                              id="a20"
                              x3="2.674561"
                              y3="2.302117"
                              z3="0.421364"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.970656"
                              y3="0.997796"
                              z3="1.605518"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.453503"
                              y3="2.621245"
                              z3="2.157337"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.275526"
                              y3="0.204981"
                              z3="-0.498796"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.450116"
                              y3="-2.396794"
                              z3="1.164942"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.94739"
                              y3="-2.134451"
                              z3="1.177787"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.14513"
                              y3="-2.013314"
                              z3="-0.129396"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.659174"
                              y3="-2.844679"
                              z3="0.034386"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.981889"
                              y3="-2.51681"
                              z3="-1.288794"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.492713"
                              y3="-2.795319"
                              z3="-1.212497"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.618507"
                              y3="-2.182335"
                              z3="-0.138816"/>
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                              x3="-0.052035"
                              y3="-1.825844"
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                              x3="0.23596"
                              y3="-3.464075"
                              z3="1.366602"/>
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                              id="a33"
                              x3="2.117366"
                              y3="-1.045254"
                              z3="1.090763"/>
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                              id="a34"
                              x3="2.35641"
                              y3="-2.438468"
                              z3="2.153422"/>
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                              id="a35"
                              x3="3.72346"
                              y3="-2.567118"
                              z3="0.012102"/>
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                              id="a36"
                              x3="2.62442"
                              y3="-3.934875"
                              z3="0.201609"/>
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                              id="a37"
                              x3="2.143663"
                              y3="-1.454473"
                              z3="-1.553364"/>
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                              y3="-3.104371"
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                              y3="-2.558449"
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                              id="a40"
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                              y3="-3.86885"
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                              y3="-3.244856"
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                              id="a42"
                              x3="-1.968563"
                              y3="-1.990376"
                              z3="0.889375"/>
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                              y3="-1.23743"
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                              x3="-3.108537"
                              y3="-1.900691"
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                              y3="-0.480489"
                              z3="-2.134522"/>
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                              id="a46"
                              x3="-2.0879"
                              y3="0.291722"
                              z3="-2.641331"/>
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                              id="a47"
                              x3="-1.048325"
                              y3="-1.115272"
                              z3="-2.917723"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.199343"
                              y3="-0.200164"
                              z3="-0.340956"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.815626"
                              y3="-0.647745"
                              z3="0.452996"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.568901"
                              y3="0.573626"
                              z3="0.169186"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.854125"
                              y3="0.376518"
                              z3="-1.00923"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.935401"
                              y3="1.440304"
                              z3="1.263371"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.100451"
                              y3="1.578758"
                              z3="-1.539771"/>
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                              y3="0.381445"
                              z3="-1.023824"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.939605"
                              y3="1.437782"
                              z3="1.259012"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.089901"
                              y3="1.581482"
                              z3="-1.546554"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.108234"
                              y3="1.39419"
                              z3="-1.190066"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.032471"
                              y3="1.660017"
                              z3="-2.636378"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.253598"
                              y3="2.520892"
                              z3="-0.821333"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.087385"
                              y3="2.389135"
                              z3="0.597286"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.906328"
                              y3="3.116113"
                              z3="1.279848"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.995294"
                              y3="3.035879"
                              z3="2.363707"/>
                        <atom elementType="C"
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                              x3="-1.770161"
                              y3="3.948937"
                              z3="0.585781"/>
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                              x3="-2.535308"
                              y3="4.510383"
                              z3="1.12501"/>
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                              x3="-1.651591"
                              y3="4.065236"
                              z3="-0.804936"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.334111"
                              y3="4.714594"
                              z3="-1.357489"/>
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                              id="a13"
                              x3="-0.674387"
                              y3="3.361455"
                              z3="-1.486865"/>
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                              id="a14"
                              x3="-0.592448"
                              y3="3.45247"
                              z3="-2.572397"/>
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                              y3="0.984565"
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                              y3="1.775477"
                              z3="3.331989"/>
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                              y3="0.153583"
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                              x3="-0.574568"
                              y3="0.635139"
                              z3="2.506966"/>
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                              x3="2.343073"
                              y3="1.85431"
                              z3="1.346387"/>
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                              x3="2.676319"
                              y3="2.294597"
                              z3="0.400889"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.978273"
                              y3="0.987862"
                              z3="1.580751"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.469498"
                              y3="2.611741"
                              z3="2.138956"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.292299"
                              y3="0.211795"
                              z3="-0.504443"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.441578"
                              y3="-2.389929"
                              z3="1.16968"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.939319"
                              y3="-2.131312"
                              z3="1.191766"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.145997"
                              y3="-2.006526"
                              z3="-0.128327"/>
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                              id="a27"
                              x3="2.656985"
                              y3="-2.844233"
                              z3="0.05387"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.989125"
                              y3="-2.514497"
                              z3="-1.273507"/>
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                              id="a29"
                              x3="0.499094"
                              y3="-2.789997"
                              z3="-1.20648"/>
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                              id="a30"
                              x3="-1.61902"
                              y3="-2.180629"
                              z3="-0.145702"/>
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                              y3="-3.456843"
                              z3="1.370169"/>
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                              x3="2.112116"
                              y3="-1.042979"
                              z3="1.103727"/>
                        <atom elementType="H"
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                              x3="2.341021"
                              y3="-2.435292"
                              z3="2.170464"/>
                        <atom elementType="H"
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                              x3="3.722128"
                              y3="-2.56947"
                              z3="0.038704"/>
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                              x3="2.618182"
                              y3="-3.934308"
                              z3="0.221025"/>
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                              y3="-1.452634"
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                              id="a42"
                              x3="-1.976024"
                              y3="-1.988804"
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                              y3="-1.239992"
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                              x3="-3.105369"
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                              id="a46"
                              x3="-2.083998"
                              y3="0.278346"
                              z3="-2.660059"/>
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                              x3="-1.042777"
                              y3="-1.129704"
                              z3="-2.924907"/>
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                              id="a48"
                              x3="-3.198767"
                              y3="-0.199038"
                              z3="-0.361848"/>
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                              id="a49"
                              x3="-3.81859"
                              y3="-0.643986"
                              z3="0.430793"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.573132"
                              y3="0.577772"
                              z3="0.150271"/>
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                              id="a51"
                              x3="-3.850239"
                              y3="0.374794"
                              z3="-1.035769"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.939121"
                              y3="1.439069"
                              z3="1.262461"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.09332"
                              y3="1.580063"
                              z3="-1.542753"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.11111"
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.941512"
                              y3="1.437973"
                              z3="1.261274"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.086536"
                              y3="1.577706"
                              z3="-1.544603"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.103962"
                              y3="1.383368"
                              z3="-1.189369"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.027914"
                              y3="1.655738"
                              z3="-2.634386"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.257044"
                              y3="2.522526"
                              z3="-0.818703"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.092111"
                              y3="2.392051"
                              z3="0.600302"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.898257"
                              y3="3.122746"
                              z3="1.283682"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.986658"
                              y3="3.042901"
                              z3="2.36762"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.759269"
                              y3="3.959201"
                              z3="0.590313"/>
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                              id="a10"
                              x3="-2.521806"
                              y3="4.523549"
                              z3="1.130205"/>
                        <atom elementType="C"
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                              x3="-1.640953"
                              y3="4.075647"
                              z3="-0.800418"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.320975"
                              y3="4.728219"
                              z3="-1.352264"/>
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                              x3="-0.667469"
                              y3="3.36759"
                              z3="-1.483341"/>
                        <atom elementType="H"
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                              x3="-0.586143"
                              y3="3.458325"
                              z3="-2.568945"/>
                        <atom elementType="C"
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                              x3="0.472287"
                              y3="0.987659"
                              z3="2.566029"/>
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                              x3="0.522741"
                              y3="1.779196"
                              z3="3.334543"/>
                        <atom elementType="H"
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                              x3="1.103382"
                              y3="0.155042"
                              z3="2.906043"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.573249"
                              y3="0.641361"
                              z3="2.512371"/>
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                              id="a19"
                              x3="2.346621"
                              y3="1.849509"
                              z3="1.345787"/>
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                              id="a20"
                              x3="2.680134"
                              y3="2.286491"
                              z3="0.398837"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.978965"
                              y3="0.981254"
                              z3="1.581081"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.477007"
                              y3="2.608154"
                              z3="2.136552"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.30288"
                              y3="0.217706"
                              z3="-0.499361"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.443601"
                              y3="-2.384991"
                              z3="1.170243"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.941331"
                              y3="-2.126505"
                              z3="1.189971"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.146334"
                              y3="-2.002099"
                              z3="-0.126954"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.657126"
                              y3="-2.840236"
                              z3="0.051402"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.987221"
                              y3="-2.511157"
                              z3="-1.275118"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.497284"
                              y3="-2.78629"
                              z3="-1.20543"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.618586"
                              y3="-2.178824"
                              z3="-0.140147"/>
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                              y3="-1.813075"
                              z3="1.965844"/>
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                              x3="0.226905"
                              y3="-3.451966"
                              z3="1.371009"/>
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                              x3="2.113871"
                              y3="-1.038339"
                              z3="1.100943"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.344385"
                              y3="-2.430125"
                              z3="2.168231"/>
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                              id="a35"
                              x3="3.722275"
                              y3="-2.565589"
                              z3="0.034414"/>
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                              id="a36"
                              x3="2.618484"
                              y3="-3.930207"
                              z3="0.219317"/>
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                              id="a37"
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                              y3="-1.449552"
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                              y3="-3.100801"
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                              id="a42"
                              x3="-1.973568"
                              y3="-1.972602"
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                              x3="-2.387423"
                              y3="-1.252625"
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                        <atom elementType="H"
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                              x3="-3.092117"
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                              y3="-0.490813"
                              z3="-2.14405"/>
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                              id="a46"
                              x3="-2.090645"
                              y3="0.274544"
                              z3="-2.657815"/>
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                              id="a47"
                              x3="-1.034831"
                              y3="-1.122111"
                              z3="-2.922209"/>
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                              id="a48"
                              x3="-3.22147"
                              y3="-0.223001"
                              z3="-0.377399"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.8450"
                              y3="-0.676574"
                              z3="0.407454"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.607996"
                              y3="0.557763"
                              z3="0.142867"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.871804"
                              y3="0.344539"
                              z3="-1.057691"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.941969"
                              y3="1.43809"
                              z3="1.26296"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.086975"
                              y3="1.576335"
                              z3="-1.542796"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.10383"
                              y3="1.379333"
                              z3="-1.187381"/>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.939671"
                              y3="1.44153"
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                              x3="1.097586"
                              y3="1.571323"
                              z3="-1.533905"/>
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                              x3="2.113378"
                              y3="1.375972"
                              z3="-1.174337"/>
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                              x3="1.043865"
                              y3="1.646655"
                              z3="-2.624238"/>
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                              x3="0.268996"
                              y3="2.522936"
                              z3="-0.8148"/>
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                              x3="0.096352"
                              y3="2.396845"
                              z3="0.603477"/>
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                              id="a7"
                              x3="-0.89524"
                              y3="3.132384"
                              z3="1.279627"/>
                        <atom elementType="H"
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                              x3="-0.990477"
                              y3="3.054794"
                              z3="2.363165"/>
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                              x3="-1.7484"
                              y3="3.971414"
                              z3="0.579507"/>
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                              z3="1.113791"/>
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                              z3="-0.81046"/>
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                              x3="-2.294007"
                              y3="4.741018"
                              z3="-1.367334"/>
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                              x3="-0.646563"
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                              z3="-1.486401"/>
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                              z3="2.514716"/>
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                              z3="1.360865"/>
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                              z3="0.414203"/>
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                              id="a21"
                              x3="2.974293"
                              y3="0.980525"
                              z3="1.601978"/>
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                              id="a22"
                              x3="2.473783"
                              y3="2.610379"
                              z3="2.149952"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.300437"
                              y3="0.220301"
                              z3="-0.491467"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.452752"
                              y3="-2.383131"
                              z3="1.167326"/>
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                              id="a25"
                              x3="1.95005"
                              y3="-2.121737"
                              z3="1.176438"/>
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                              y3="-2.001419"
                              z3="-0.125944"/>
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                              x3="2.65866"
                              y3="-2.835186"
                              z3="0.033101"/>
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                              x3="1.978484"
                              y3="-2.509492"
                              z3="-1.289108"/>
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                              y3="-2.78634"
                              z3="-1.208225"/>
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                              y3="-2.424231"
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                              y3="-2.558498"
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                              y3="-3.924994"
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                              y3="-1.102933"
                              z3="-2.91252"/>
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                              z3="-0.380986"/>
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                              x3="-3.874532"
                              y3="-0.721218"
                              z3="0.395586"/>
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                              id="a50"
                              x3="-2.648322"
                              y3="0.529268"
                              z3="0.146879"/>
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                              id="a51"
                              x3="-3.902469"
                              y3="0.306368"
                              z3="-1.064932"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.44346"
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                              y3="1.568433"
                              z3="-1.529265"/>
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                              x3="2.118705"
                              y3="1.374464"
                              z3="-1.167408"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.937,1.4454,1.2772;1.1095,1.5654,-1.5246;2.1243,1.3733,-1.1604;1.0609,1.6376,-2.6155;.2783,2.5214,-.8132;.0977,2.4002,.604;-.8964,3.1393,1.2723;-.9984,3.0646,2.3554;-1.7432,3.9787,.5647;-2.5089,4.5499,1.0928;-1.6062,4.0899,-.8246;-2.2742,4.7456,-1.3871;-.63,3.3714,-1.4927;-.535,3.4566,-2.5776;.4531,.9978,2.5775;.4974,1.7895,3.3462;1.0787,.1637,2.9244;-.5928,.6539,2.5136;2.3424,1.8531,1.3738;2.6865,2.2841,.4279;2.9697,.9842,1.6199;2.4671,2.6155,2.1619;-.2926,.2183,-.4852;.4584,-2.3868,1.1639;1.955,-2.1216,1.1667;-.147,-2.0044,-.1262;2.6599,-2.8318,.0189;1.9729,-2.5064,-1.3;.4846,-2.7864,-1.2128;-1.6182,-2.1799,-.1217;-.0401,-1.8178,1.9656;.2482,-3.4548,1.3658;2.1221,-1.0323,1.0779;2.3712,-2.4246,2.1396;3.7235,-2.5525,-.0112;2.6281,-3.9218,.1876;2.1311,-1.4444,-1.5667;2.3998,-3.095,-2.1256;-.0227,-2.552,-2.1548;.3089,-3.8598,-1.0039;-1.8457,-3.2495,-.2717;-1.9601,-1.9519,.9024;-2.396,-1.272,-1.1434;-3.0739,-1.9594,-1.6763;-1.5002,-.4756,-2.1174;-2.1139,.2881,-2.6226;-1.0351,-1.086,-2.9047;-3.264,-.2719,-.3707;-3.8868,-.7479,.4016;-2.6658,.5109,.1616;-3.9191,.2883,-1.0525;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.936857"
                              y3="1.443138"
                              z3="1.27367"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105835"
                              y3="1.566221"
                              z3="-1.528584"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.120876"
                              y3="1.373358"
                              z3="-1.165334"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.05613"
                              y3="1.639355"
                              z3="-2.619341"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.275326"
                              y3="2.520989"
                              z3="-0.815176"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.096689"
                              y3="2.398486"
                              z3="0.602204"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.896231"
                              y3="3.137406"
                              z3="1.272603"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.99637"
                              y3="3.062105"
                              z3="2.35587"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.744289"
                              y3="3.977046"
                              z3="0.567034"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.508996"
                              y3="4.548039"
                              z3="1.096789"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.60991"
                              y3="4.088764"
                              z3="-0.822474"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.279126"
                              y3="4.744591"
                              z3="-1.383565"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.63468"
                              y3="3.370962"
                              z3="-1.492633"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.541439"
                              y3="3.456878"
                              z3="-2.577658"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.454509"
                              y3="0.995358"
                              z3="2.574462"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.500031"
                              y3="1.787033"
                              z3="3.343177"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.080256"
                              y3="0.161054"
                              z3="2.920533"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.591565"
                              y3="0.651815"
                              z3="2.511794"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.34234"
                              y3="1.850694"
                              z3="1.368792"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.685425"
                              y3="2.282222"
                              z3="0.422719"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.969963"
                              y3="0.981689"
                              z3="1.613705"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.468074"
                              y3="2.61263"
                              z3="2.157165"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.295043"
                              y3="0.217747"
                              z3="-0.488668"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.454846"
                              y3="-2.387642"
                              z3="1.164609"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.951423"
                              y3="-2.122039"
                              z3="1.171885"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.147329"
                              y3="-2.004398"
                              z3="-0.12681"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.659972"
                              y3="-2.830633"
                              z3="0.02547"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.976805"
                              y3="-2.503543"
                              z3="-1.29487"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.488447"
                              y3="-2.784474"
                              z3="-1.212548"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.618578"
                              y3="-2.183195"
                              z3="-0.126911"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.045994"
                              y3="-1.819604"
                              z3="1.965469"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.244621"
                              y3="-3.455972"
                              z3="1.364914"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.118317"
                              y3="-1.032644"
                              z3="1.084478"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.364721"
                              y3="-2.425868"
                              z3="2.145783"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.723649"
                              y3="-2.551092"
                              z3="-0.000999"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.627939"
                              y3="-3.920941"
                              z3="0.192596"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.135443"
                              y3="-1.441006"
                              z3="-1.559563"/>
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                              id="a38"
                              x3="2.406347"
                              y3="-3.090631"
                              z3="-2.120223"/>
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                              id="a39"
                              x3="-0.016041"
                              y3="-2.549237"
                              z3="-2.155795"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.313001"
                              y3="-3.858304"
                              z3="-1.005498"/>
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                              id="a41"
                              x3="-1.842252"
                              y3="-3.252084"
                              z3="-0.286918"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.964038"
                              y3="-1.964683"
                              z3="0.897928"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.396294"
                              y3="-1.269134"
                              z3="-1.142994"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.081983"
                              y3="-1.952474"
                              z3="-1.671069"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.500273"
                              y3="-0.479181"
                              z3="-2.12203"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.112834"
                              y3="0.285011"
                              z3="-2.627866"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.039247"
                              y3="-1.093743"
                              z3="-2.908427"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.255373"
                              y3="-0.263193"
                              z3="-0.366035"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.877331"
                              y3="-0.735165"
                              z3="0.409283"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.652372"
                              y3="0.517786"
                              z3="0.164224"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.910258"
                              y3="0.300504"
                              z3="-1.045165"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9369,1.4431,1.2737;1.1058,1.5662,-1.5286;2.1209,1.3734,-1.1653;1.0561,1.6394,-2.6193;.2753,2.521,-.8152;.0967,2.3985,.6022;-.8962,3.1374,1.2726;-.9964,3.0621,2.3559;-1.7443,3.977,.567;-2.509,4.548,1.0968;-1.6099,4.0888,-.8225;-2.2791,4.7446,-1.3836;-.6347,3.371,-1.4926;-.5414,3.4569,-2.5777;.4545,.9954,2.5745;.5,1.787,3.3432;1.0803,.1611,2.9205;-.5916,.6518,2.5118;2.3423,1.8507,1.3688;2.6854,2.2822,.4227;2.97,.9817,1.6137;2.4681,2.6126,2.1572;-.295,.2177,-.4887;.4548,-2.3876,1.1646;1.9514,-2.122,1.1719;-.1473,-2.0044,-.1268;2.66,-2.8306,.0255;1.9768,-2.5035,-1.2949;.4884,-2.7845,-1.2125;-1.6186,-2.1832,-.1269;-.046,-1.8196,1.9655;.2446,-3.456,1.3649;2.1183,-1.0326,1.0845;2.3647,-2.4259,2.1458;3.7236,-2.5511,-.001;2.6279,-3.9209,.1926;2.1354,-1.441,-1.5596;2.4063,-3.0906,-2.1202;-.016,-2.5492,-2.1558;.313,-3.8583,-1.0055;-1.8423,-3.2521,-.2869;-1.964,-1.9647,.8979;-2.3963,-1.2691,-1.143;-3.082,-1.9525,-1.6711;-1.5003,-.4792,-2.122;-2.1128,.285,-2.6279;-1.0392,-1.0937,-2.9084;-3.2554,-.2632,-.366;-3.8773,-.7352,.4093;-2.6524,.5178,.1642;-3.9103,.3005,-1.0452;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.935659"
                              y3="1.445005"
                              z3="1.277054"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111494"
                              y3="1.563579"
                              z3="-1.524337"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.126069"
                              y3="1.371816"
                              z3="-1.159062"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.932824"
                              y3="1.449243"
                              z3="1.283679"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.1236"
                              y3="1.557855"
                              z3="-1.515413"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.137371"
                              y3="1.369638"
                              z3="-1.145774"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.081075"
                              y3="1.626745"
                              z3="-2.606923"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.289456"
                              y3="2.519041"
                              z3="-0.812962"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.099006"
                              y3="2.403553"
                              z3="0.602872"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.89769"
                              y3="3.147494"
                              z3="1.261708"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.00787"
                              y3="3.07631"
                              z3="2.344298"/>
                        <atom elementType="C"
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                              x3="-1.736316"
                              y3="3.987542"
                              z3="0.545282"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.504133"
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                              z3="1.065939"/>
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                              y3="4.094759"
                              z3="-0.843073"/>
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                              id="a12"
                              x3="-2.249627"
                              y3="4.751449"
                              z3="-1.412425"/>
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                              x3="-0.609931"
                              y3="3.370635"
                              z3="-1.501766"/>
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                              x3="-0.50654"
                              y3="3.45213"
                              z3="-2.586201"/>
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                              x3="0.439895"
                              y3="1.002715"
                              z3="2.580932"/>
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                              y3="1.794685"
                              z3="3.349698"/>
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                              x3="1.062617"
                              y3="0.168271"
                              z3="2.932383"/>
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                              x3="-0.605875"
                              y3="0.659469"
                              z3="2.510323"/>
                        <atom elementType="C"
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                              x3="2.337783"
                              y3="1.855999"
                              z3="1.388154"/>
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                              x3="2.688232"
                              y3="2.284115"
                              z3="0.443208"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.962919"
                              y3="0.987389"
                              z3="1.640735"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.458078"
                              y3="2.620497"
                              z3="2.174913"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.282712"
                              y3="0.214918"
                              z3="-0.479763"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.463481"
                              y3="-2.392926"
                              z3="1.159636"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.959224"
                              y3="-2.122411"
                              z3="1.157319"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.147759"
                              y3="-2.008558"
                              z3="-0.12711"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.661718"
                              y3="-2.826468"
                              z3="0.004299"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.968569"
                              y3="-2.499585"
                              z3="-1.310962"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.481366"
                              y3="-2.784538"
                              z3="-1.219322"/>
                        <atom elementType="C"
                              id="a30"
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                              y3="-2.186914"
                              z3="-0.117666"/>
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                              y3="-1.827681"
                              z3="1.964646"/>
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                              y3="-3.462165"
                              z3="1.359415"/>
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                              x3="2.122404"
                              y3="-1.032008"
                              z3="1.072121"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.380432"
                              y3="-2.427143"
                              z3="2.127519"/>
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                              y3="-2.543667"
                              z3="-0.029259"/>
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                              id="a36"
                              x3="2.634211"
                              y3="-3.917129"
                              z3="0.169914"/>
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                              y3="-1.436115"
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                              y3="-3.083963"
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                              y3="-3.859324"
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                              x3="-1.956601"
                              y3="-1.962434"
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                              x3="-2.402143"
                              y3="-1.277545"
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                              x3="-2.129526"
                              y3="0.298863"
                              z3="-2.600077"/>
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                              id="a47"
                              x3="-1.04486"
                              y3="-1.067513"
                              z3="-2.895984"/>
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                              id="a48"
                              x3="-3.276458"
                              y3="-0.29002"
                              z3="-0.351607"/>
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                              id="a49"
                              x3="-3.896013"
                              y3="-0.776322"
                              z3="0.416849"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.680034"
                              y3="0.490176"
                              z3="0.185494"/>
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                              id="a51"
                              x3="-3.935569"
                              y3="0.271841"
                              z3="-1.028186"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.932913"
                              y3="1.446997"
                              z3="1.280192"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.119654"
                              y3="1.558606"
                              z3="-1.51951"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.133642"
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                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.930097"
                              y3="1.450743"
                              z3="1.286774"/>
                        <atom elementType="C"
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                              x3="1.131565"
                              y3="1.553756"
                              z3="-1.511391"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.144744"
                              y3="1.367535"
                              z3="-1.138918"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.092304"
                              y3="1.621075"
                              z3="-2.603198"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.295805"
                              y3="2.517596"
                              z3="-0.81362"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.099925"
                              y3="2.405032"
                              z3="0.601507"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.898078"
                              y3="3.151593"
                              z3="1.255267"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.012727"
                              y3="3.082192"
                              z3="2.337513"/>
                        <atom elementType="C"
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                              x3="-1.732208"
                              y3="3.992126"
                              z3="0.534162"/>
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                              id="a10"
                              x3="-2.501135"
                              y3="4.569422"
                              z3="1.050841"/>
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                              y3="4.097232"
                              z3="-0.853665"/>
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                              id="a12"
                              x3="-2.235937"
                              y3="4.754442"
                              z3="-1.426618"/>
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                              x3="-0.598741"
                              y3="3.370099"
                              z3="-1.507319"/>
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                              x3="-0.49087"
                              y3="3.449687"
                              z3="-2.591455"/>
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                              x3="0.431518"
                              y3="1.00529"
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                              y3="1.797533"
                              z3="3.35089"/>
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                              x3="1.052171"
                              y3="0.170481"
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                              x3="-0.61426"
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                              z3="2.507627"/>
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                              x3="2.334938"
                              y3="1.856509"
                              z3="1.396184"/>
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                              x3="2.689416"
                              y3="2.282813"
                              z3="0.451913"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.9584"
                              y3="0.987835"
                              z3="1.652664"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.452694"
                              y3="2.622193"
                              z3="2.182176"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.276949"
                              y3="0.212963"
                              z3="-0.477694"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.465965"
                              y3="-2.39649"
                              z3="1.157199"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.961099"
                              y3="-2.122514"
                              z3="1.152669"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.148265"
                              y3="-2.010827"
                              z3="-0.127734"/>
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                              id="a27"
                              x3="2.662998"
                              y3="-2.822712"
                              z3="-0.003081"/>
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                              id="a28"
                              x3="1.966869"
                              y3="-2.494762"
                              z3="-1.316517"/>
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                              y3="-2.782902"
                              z3="-1.223012"/>
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                              y3="-2.191766"
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                              x3="2.121822"
                              y3="-1.031489"
                              z3="1.069547"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.384886"
                              y3="-2.428127"
                              z3="2.121459"/>
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                              y3="-2.537614"
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                              x3="2.638083"
                              y3="-3.913746"
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                              y3="-1.972081"
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                              z3="-2.093491"/>
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                              z3="-2.587244"/>
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                              x3="-1.052391"
                              y3="-1.058515"
                              z3="-2.890892"/>
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                              x3="-3.281822"
                              y3="-0.298614"
                              z3="-0.33903"/>
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                              id="a49"
                              x3="-3.899178"
                              y3="-0.79022"
                              z3="0.427847"/>
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                              id="a50"
                              x3="-2.685515"
                              y3="0.479777"
                              z3="0.200227"/>
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                              id="a51"
                              x3="-3.943451"
                              y3="0.264694"
                              z3="-1.011956"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.927154"
                              y3="1.450987"
                              z3="1.287855"/>
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                              x3="1.135405"
                              y3="1.551485"
                              z3="-1.510549"/>
                        <atom elementType="H"
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                              y3="0.281497"
                              z3="-0.988798"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.924862"
                              y3="1.450724"
                              z3="1.287606"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.138474"
                              y3="1.549464"
                              z3="-1.509831"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.151186"
                              y3="1.366109"
                              z3="-1.134424"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.102639"
                              y3="1.615783"
                              z3="-2.601888"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.300137"
                              y3="2.514843"
                              z3="-0.816535"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.09855"
                              y3="2.404878"
                              z3="0.597655"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.900603"
                              y3="3.154211"
                              z3="1.246416"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.01962"
                              y3="3.086555"
                              z3="2.328302"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.730235"
                              y3="3.99523"
                              z3="0.520812"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.500111"
                              y3="4.574752"
                              z3="1.033577"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.570605"
                              y3="4.097976"
                              z3="-0.866506"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.224707"
                              y3="4.755598"
                              z3="-1.443067"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.589893"
                              y3="3.367984"
                              z3="-1.515073"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.477455"
                              y3="3.445802"
                              z3="-2.598871"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.420021"
                              y3="1.006425"
                              z3="2.581168"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.454194"
                              y3="1.799046"
                              z3="3.349509"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.038444"
                              y3="0.171309"
                              z3="2.93875"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.625692"
                              y3="0.664767"
                              z3="2.501988"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.329432"
                              y3="1.855817"
                              z3="1.402795"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.688406"
                              y3="2.280363"
                              z3="0.459422"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.951256"
                              y3="0.987246"
                              z3="1.663586"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.443979"
                              y3="2.622738"
                              z3="2.188055"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.270457"
                              y3="0.208459"
                              z3="-0.47853"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.466442"
                              y3="-2.403011"
                              z3="1.154185"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.960782"
                              y3="-2.124607"
                              z3="1.151042"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.14856"
                              y3="-2.014929"
                              z3="-0.129662"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665189"
                              y3="-2.8184"
                              z3="-0.007036"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.968775"
                              y3="-2.48723"
                              z3="-1.319505"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.483001"
                              y3="-2.780217"
                              z3="-1.228123"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.61881"
                              y3="-2.201401"
                              z3="-0.120182"/>
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                              id="a31"
                              x3="-0.032816"
                              y3="-1.844072"
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                              id="a32"
                              x3="0.266095"
                              y3="-3.474184"
                              z3="1.349047"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.118518"
                              y3="-1.032747"
                              z3="1.07209"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.385209"
                              y3="-2.432314"
                              z3="2.118879"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726364"
                              y3="-2.530251"
                              z3="-0.04038"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.64317"
                              y3="-3.910122"
                              z3="0.152231"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.11787"
                              y3="-1.421374"
                              z3="-1.577462"/>
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                              id="a38"
                              x3="2.396823"
                              y3="-3.064119"
                              z3="-2.152778"/>
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                              id="a39"
                              x3="-0.031356"
                              y3="-2.538192"
                              z3="-2.164736"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.316346"
                              y3="-3.857303"
                              z3="-1.031407"/>
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                              id="a41"
                              x3="-1.837932"
                              y3="-3.269374"
                              z3="-0.292125"/>
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                              id="a42"
                              x3="-1.956503"
                              y3="-1.997908"
                              z3="0.91009"/>
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                              x3="-2.410526"
                              y3="-1.278577"
                              z3="-1.116208"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.092295"
                              y3="-1.956901"
                              z3="-1.655984"/>
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                              x3="-1.526601"
                              y3="-0.45825"
                              z3="-2.087277"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.149167"
                              y3="0.309056"
                              z3="-2.57551"/>
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                              id="a47"
                              x3="-1.066737"
                              y3="-1.05505"
                              z3="-2.888966"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.275467"
                              y3="-0.296456"
                              z3="-0.315369"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.889128"
                              y3="-0.788594"
                              z3="0.454113"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.671051"
                              y3="0.476347"
                              z3="0.223002"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.939836"
                              y3="0.274099"
                              z3="-0.979457"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.924326"
                              y3="1.448905"
                              z3="1.284701"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.135454"
                              y3="1.549751"
                              z3="-1.513137"/>
                        <atom elementType="H"
                              id="a3"
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                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.924138"
                              y3="1.444832"
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                              x3="1.127836"
                              y3="1.551225"
                              z3="-1.520567"/>
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                              y3="1.366564"
                              z3="-1.147925"/>
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                              x3="1.088744"
                              y3="1.619946"
                              z3="-2.612266"/>
                        <atom elementType="C"
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                              x3="0.290255"
                              y3="2.512462"
                              z3="-0.822012"/>
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                              x3="0.094444"
                              y3="2.399305"
                              z3="0.592771"/>
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                              x3="-0.902375"
                              y3="3.146987"
                              z3="1.2473"/>
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                              x3="-1.015967"
                              y3="3.077831"
                              z3="2.329664"/>
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                              x3="-1.736835"
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                              z3="0.526979"/>
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                              z3="1.044228"/>
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                              z3="-1.433926"/>
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                              z3="2.49764"/>
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                              y3="2.277158"
                              z3="0.445338"/>
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                              y3="0.982418"
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                              id="a22"
                              x3="2.445384"
                              y3="2.616691"
                              z3="2.17529"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.277242"
                              y3="0.205341"
                              z3="-0.487717"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.456616"
                              y3="-2.406409"
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                              id="a25"
                              x3="1.950769"
                              y3="-2.127252"
                              z3="1.165699"/>
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                              y3="-2.015757"
                              z3="-0.13162"/>
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                              y3="-2.817067"
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                              id="a28"
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                              y3="-2.480814"
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                              y3="-1.076602"
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                              y3="-0.265819"
                              z3="-0.301185"/>
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                              x3="-3.856669"
                              y3="-0.744078"
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                              id="a50"
                              x3="-2.624256"
                              y3="0.500629"
                              z3="0.228915"/>
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                              id="a51"
                              x3="-3.9089"
                              y3="0.315951"
                              z3="-0.956523"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="1.122565"
                              y3="1.55262"
                              z3="-1.524938"/>
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                              y3="0.33653"
                              z3="-0.955728"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.928415"
                              y3="1.438438"
                              z3="1.266582"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.110196"
                              y3="1.556284"
                              z3="-1.534643"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.124786"
                              y3="1.366565"
                              z3="-1.168136"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.064197"
                              y3="1.628521"
                              z3="-2.625697"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.277383"
                              y3="2.513004"
                              z3="-0.826147"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.093092"
                              y3="2.394456"
                              z3="0.590092"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.898963"
                              y3="3.139338"
                              z3="1.255324"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.002813"
                              y3="3.067215"
                              z3="2.338455"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.741402"
                              y3="3.980216"
                              z3="0.544898"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.505508"
                              y3="4.555777"
                              z3="1.070571"/>
                        <atom elementType="C"
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                              x3="-1.602399"
                              y3="4.087107"
                              z3="-0.844509"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.267365"
                              y3="4.743691"
                              z3="-1.409756"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.627479"
                              y3="3.364026"
                              z3="-1.509137"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.529923"
                              y3="3.446804"
                              z3="-2.594023"/>
                        <atom elementType="C"
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                              x3="0.438427"
                              y3="0.992596"
                              z3="2.565372"/>
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                              x3="0.481998"
                              y3="1.784638"
                              z3="3.333795"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.060431"
                              y3="0.157031"
                              z3="2.915173"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.608061"
                              y3="0.651405"
                              z3="2.497567"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.333972"
                              y3="1.844053"
                              z3="1.368043"/>
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                              id="a20"
                              x3="2.682537"
                              y3="2.272666"
                              z3="0.422627"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.959095"
                              y3="0.974783"
                              z3="1.618428"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.456717"
                              y3="2.607767"
                              z3="2.15517"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.291262"
                              y3="0.207282"
                              z3="-0.497202"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.444389"
                              y3="-2.404418"
                              z3="1.16032"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.938764"
                              y3="-2.12763"
                              z3="1.184182"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.150293"
                              y3="-2.012293"
                              z3="-0.13206"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663599"
                              y3="-2.817314"
                              z3="0.036556"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.991318"
                              y3="-2.476935"
                              z3="-1.285892"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.504367"
                              y3="-2.770413"
                              z3="-1.222946"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620551"
                              y3="-2.211674"
                              z3="-0.15019"/>
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                              id="a31"
                              x3="-0.067787"
                              y3="-1.848403"
                              z3="1.962481"/>
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                              id="a32"
                              x3="0.240704"
                              y3="-3.476358"
                              z3="1.347565"/>
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                              id="a33"
                              x3="2.098483"
                              y3="-1.036202"
                              z3="1.110108"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.345206"
                              y3="-2.438916"
                              z3="2.158594"/>
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                              id="a35"
                              x3="3.72565"
                              y3="-2.53069"
                              z3="0.024378"/>
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                              id="a36"
                              x3="2.636863"
                              y3="-3.909885"
                              z3="0.189132"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.145744"
                              y3="-1.409733"
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                              y3="-3.048981"
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                              id="a39"
                              x3="0.007769"
                              y3="-2.523966"
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                              id="a40"
                              x3="0.335661"
                              y3="-3.848762"
                              z3="-1.0349"/>
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                              id="a41"
                              x3="-1.82352"
                              y3="-3.273446"
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                              id="a42"
                              x3="-1.978164"
                              y3="-2.053468"
                              z3="0.880779"/>
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                              x3="-2.407213"
                              y3="-1.259692"
                              z3="-1.121926"/>
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                              x3="-3.127091"
                              y3="-1.919871"
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                              x3="-1.520769"
                              y3="-0.478706"
                              z3="-2.120444"/>
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                              id="a46"
                              x3="-2.13573"
                              y3="0.290767"
                              z3="-2.615336"/>
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                              id="a47"
                              x3="-1.081201"
                              y3="-1.099624"
                              z3="-2.91425"/>
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                              id="a48"
                              x3="-3.22321"
                              y3="-0.242846"
                              z3="-0.305921"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.834056"
                              y3="-0.709881"
                              z3="0.481017"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.594002"
                              y3="0.522055"
                              z3="0.218658"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.884142"
                              y3="0.343621"
                              z3="-0.959511"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.926404"
                              y3="1.439849"
                              z3="1.270741"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.115792"
                              y3="1.554309"
                              z3="-1.530133"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.927978"
                              y3="1.437351"
                              z3="1.26588"/>
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                              x3="1.107732"
                              y3="1.556251"
                              z3="-1.536913"/>
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                              x3="2.122288"
                              y3="1.364935"
                              z3="-1.171204"/>
                        <atom elementType="H"
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                              x3="1.060846"
                              y3="1.628813"
                              z3="-2.627885"/>
                        <atom elementType="C"
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                              x3="0.276192"
                              y3="2.513084"
                              z3="-0.827197"/>
                        <atom elementType="C"
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                              x3="0.09311"
                              y3="2.393988"
                              z3="0.58955"/>
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                              id="a7"
                              x3="-0.898102"
                              y3="3.138884"
                              z3="1.256015"/>
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                              id="a8"
                              x3="-1.000937"
                              y3="3.06639"
                              z3="2.339217"/>
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                              x3="-1.741047"
                              y3="3.980194"
                              z3="0.546687"/>
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                              x3="-2.268907"
                              y3="4.744359"
                              z3="-1.407208"/>
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                              z3="3.333086"/>
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                              z3="2.497519"/>
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                              y3="1.841886"
                              z3="1.367092"/>
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                              x3="2.682732"
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                              z3="0.4215"/>
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                              x3="2.958293"
                              y3="0.972194"
                              z3="1.617739"/>
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                              id="a22"
                              x3="2.457298"
                              y3="2.605769"
                              z3="2.153946"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.294121"
                              y3="0.208227"
                              z3="-0.49812"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.443929"
                              y3="-2.403515"
                              z3="1.1606"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.938373"
                              y3="-2.1273"
                              z3="1.185523"/>
                        <atom elementType="N"
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                              x3="-0.149959"
                              y3="-2.011212"
                              z3="-0.132104"/>
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                              x3="2.663801"
                              y3="-2.817355"
                              z3="0.038524"/>
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                              id="a28"
                              x3="1.99273"
                              y3="-2.476439"
                              z3="-1.284377"/>
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                              x3="0.505617"
                              y3="-2.769252"
                              z3="-1.222588"/>
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                              y3="-2.43863"
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                              y3="-2.531286"
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                              y3="-3.909927"
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                              y3="-1.102024"
                              z3="-2.91479"/>
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                              x3="-3.219672"
                              y3="-0.241143"
                              z3="-0.307021"/>
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                              id="a49"
                              x3="-3.829976"
                              y3="-0.707508"
                              z3="0.480721"/>
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                              id="a50"
                              x3="-2.590216"
                              y3="0.524194"
                              z3="0.216731"/>
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                              id="a51"
                              x3="-3.88065"
                              y3="0.345032"
                              z3="-0.960829"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.929772"
                              y3="1.435365"
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                              x3="1.10124"
                              y3="1.558377"
                              z3="-1.542024"/>
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                              x3="-3.870479"
                              y3="0.35334"
                              z3="-0.974643"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.934532"
                              y3="1.433043"
                              z3="1.257179"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090002"
                              y3="1.56203"
                              z3="-1.549644"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.105758"
                              y3="1.363251"
                              z3="-1.191741"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.034733"
                              y3="1.638043"
                              z3="-2.639846"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.266076"
                              y3="2.516374"
                              z3="-0.828988"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.095472"
                              y3="2.391978"
                              z3="0.589713"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.889932"
                              y3="3.134499"
                              z3="1.267538"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.982712"
                              y3="3.058733"
                              z3="2.351403"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.740108"
                              y3="3.977397"
                              z3="0.568808"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.49886"
                              y3="4.550873"
                              z3="1.104401"/>
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                              x3="-1.615888"
                              y3="4.088678"
                              z3="-0.821817"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.287338"
                              y3="4.746532"
                              z3="-1.377865"/>
                        <atom elementType="C"
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                              x3="-0.647394"
                              y3="3.368777"
                              z3="-1.499289"/>
                        <atom elementType="H"
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                              x3="-0.561359"
                              y3="3.455553"
                              z3="-2.584849"/>
                        <atom elementType="C"
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                              x3="0.455089"
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                              z3="2.56039"/>
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                              x3="0.507025"
                              y3="1.781223"
                              z3="3.327765"/>
                        <atom elementType="H"
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                              x3="1.078275"
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                              z3="2.905397"/>
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                              id="a18"
                              x3="-0.592561"
                              y3="0.649591"
                              z3="2.501719"/>
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                              id="a19"
                              x3="2.341939"
                              y3="1.835078"
                              z3="1.347595"/>
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                              id="a20"
                              x3="2.683875"
                              y3="2.264318"
                              z3="0.40006"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.966882"
                              y3="0.963809"
                              z3="1.591333"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.473201"
                              y3="2.597154"
                              z3="2.134917"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.309566"
                              y3="0.214491"
                              z3="-0.503935"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.434957"
                              y3="-2.397119"
                              z3="1.165698"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.930013"
                              y3="-2.125667"
                              z3="1.20026"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.150582"
                              y3="-2.00476"
                              z3="-0.130927"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.661259"
                              y3="-2.818945"
                              z3="0.05906"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.000252"
                              y3="-2.475714"
                              z3="-1.268176"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.512166"
                              y3="-2.76469"
                              z3="-1.216129"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620411"
                              y3="-2.208593"
                              z3="-0.158362"/>
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                              z3="1.964189"/>
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                              id="a32"
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                              y3="-3.468501"
                              z3="1.351728"/>
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                              id="a33"
                              x3="2.093742"
                              y3="-1.035299"
                              z3="1.124982"/>
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                              id="a34"
                              x3="2.327733"
                              y3="-2.437217"
                              z3="2.178198"/>
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                              id="a35"
                              x3="3.724473"
                              y3="-2.536403"
                              z3="0.055205"/>
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                              id="a36"
                              x3="2.629056"
                              y3="-3.9114"
                              z3="0.211464"/>
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                              id="a37"
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                              y3="-1.409141"
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                              id="a38"
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                              y3="-3.049443"
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                              id="a39"
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                              id="a40"
                              x3="0.339777"
                              y3="-3.842498"
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                              id="a42"
                              x3="-1.985862"
                              y3="-2.052277"
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                              y3="-1.259227"
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                              x3="-3.1239"
                              y3="-1.921605"
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                              x3="-1.517264"
                              y3="-0.490405"
                              z3="-2.134815"/>
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                              id="a46"
                              x3="-2.130767"
                              y3="0.275976"
                              z3="-2.63654"/>
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                              id="a47"
                              x3="-1.076906"
                              y3="-1.117812"
                              z3="-2.922584"/>
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                              id="a48"
                              x3="-3.215795"
                              y3="-0.235719"
                              z3="-0.328061"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.829623"
                              y3="-0.697937"
                              z3="0.45935"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.590021"
                              y3="0.532466"
                              z3="0.196651"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.873231"
                              y3="0.348067"
                              z3="-0.987538"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.933199"
                              y3="1.434655"
                              z3="1.261087"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095525"
                              y3="1.559934"
                              z3="-1.544989"/>
                        <atom elementType="H"
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                              z3="-0.998801"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.937019"
                              y3="1.433604"
                              z3="1.259109"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.087917"
                              y3="1.560887"
                              z3="-1.547848"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.103114"
                              y3="1.357276"
                              z3="-1.191135"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.031574"
                              y3="1.63698"
                              z3="-2.637989"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.268746"
                              y3="2.518536"
                              z3="-0.826131"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.099399"
                              y3="2.394408"
                              z3="0.592828"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.88386"
                              y3="3.13886"
                              z3="1.271592"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.976093"
                              y3="3.062923"
                              z3="2.355491"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.73245"
                              y3="3.984252"
                              z3="0.573805"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.489496"
                              y3="4.559213"
                              z3="1.110216"/>
                        <atom elementType="C"
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                              x3="-1.60862"
                              y3="4.096314"
                              z3="-0.816765"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.278585"
                              y3="4.756395"
                              z3="-1.371961"/>
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                              x3="-0.642598"
                              y3="3.374051"
                              z3="-1.495328"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.557173"
                              y3="3.461092"
                              z3="-2.580918"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.458904"
                              y3="0.990919"
                              z3="2.563316"/>
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                              x3="0.513672"
                              y3="1.783726"
                              z3="3.330217"/>
                        <atom elementType="H"
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                              x3="1.080985"
                              y3="0.153323"
                              z3="2.907665"/>
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                              id="a18"
                              x3="-0.589524"
                              y3="0.653824"
                              z3="2.506623"/>
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                              id="a19"
                              x3="2.345477"
                              y3="1.832578"
                              z3="1.346853"/>
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                              id="a20"
                              x3="2.686903"
                              y3="2.259927"
                              z3="0.398274"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.96885"
                              y3="0.960212"
                              z3="1.590606"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.479714"
                              y3="2.595259"
                              z3="2.133087"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.316347"
                              y3="0.219707"
                              z3="-0.500597"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.43675"
                              y3="-2.391918"
                              z3="1.166593"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.931992"
                              y3="-2.121385"
                              z3="1.198194"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.151126"
                              y3="-2.000915"
                              z3="-0.129446"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.660735"
                              y3="-2.816801"
                              z3="0.056694"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.997416"
                              y3="-2.475282"
                              z3="-1.269828"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.509287"
                              y3="-2.763219"
                              z3="-1.214345"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620397"
                              y3="-2.205793"
                              z3="-0.152615"/>
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                              id="a31"
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                              y3="-1.833195"
                              z3="1.965427"/>
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                              id="a32"
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                              y3="-3.463017"
                              z3="1.354104"/>
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                              id="a33"
                              x3="2.096116"
                              y3="-1.031286"
                              z3="1.121107"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.331176"
                              y3="-2.431958"
                              z3="2.175852"/>
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                              id="a35"
                              x3="3.724087"
                              y3="-2.534813"
                              z3="0.050431"/>
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                              id="a36"
                              x3="2.628266"
                              y3="-3.909003"
                              z3="0.210877"/>
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                              id="a37"
                              x3="2.157009"
                              y3="-1.409239"
                              z3="-1.51898"/>
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                              id="a40"
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                              y3="-3.840515"
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                              id="a42"
                              x3="-1.983759"
                              y3="-2.034724"
                              z3="0.874468"/>
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                              x3="-2.404035"
                              y3="-1.269595"
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                              x3="-3.111535"
                              y3="-1.940047"
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                              x3="-1.517733"
                              y3="-0.490934"
                              z3="-2.13275"/>
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                              id="a46"
                              x3="-2.133707"
                              y3="0.272498"
                              z3="-2.636018"/>
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                              id="a47"
                              x3="-1.068213"
                              y3="-1.112173"
                              z3="-2.920247"/>
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                              id="a48"
                              x3="-3.235036"
                              y3="-0.255179"
                              z3="-0.343774"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.852681"
                              y3="-0.724162"
                              z3="0.43667"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.619769"
                              y3="0.516417"
                              z3="0.187776"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.890973"
                              y3="0.322875"
                              z3="-1.009738"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.938593"
                              y3="1.433109"
                              z3="1.257946"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.083327"
                              y3="1.560643"
                              z3="-1.550047"/>
                        <atom elementType="H"
                              id="a3"
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                              z3="-1.019733"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.936318"
                              y3="1.436601"
                              z3="1.265807"/>
                        <atom elementType="C"
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                              x3="1.093696"
                              y3="1.555856"
                              z3="-1.54088"/>
                        <atom elementType="H"
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                              x3="2.107926"
                              y3="1.35108"
                              z3="-1.181975"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.039672"
                              y3="1.629385"
                              z3="-2.631367"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.276168"
                              y3="2.518715"
                              z3="-0.823422"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.102889"
                              y3="2.398188"
                              z3="0.595472"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.88032"
                              y3="3.146259"
                              z3="1.270081"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.976144"
                              y3="3.072272"
                              z3="2.353819"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.724097"
                              y3="3.993208"
                              z3="0.568176"/>
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                              id="a10"
                              x3="-2.481223"
                              y3="4.571132"
                              z3="1.101285"/>
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                              y3="4.103301"
                              z3="-0.822077"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.261131"
                              y3="4.764959"
                              z3="-1.380224"/>
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                              x3="-0.629646"
                              y3="3.376623"
                              z3="-1.496716"/>
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                              x3="-0.540783"
                              y3="3.461564"
                              z3="-2.582191"/>
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                              x3="0.453634"
                              y3="0.995736"
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                              y3="1.788787"
                              z3="3.335624"/>
                        <atom elementType="H"
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                              x3="1.073183"
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                              x3="-0.595319"
                              y3="0.660524"
                              z3="2.50949"/>
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                              x3="2.34529"
                              y3="1.832869"
                              z3="1.356773"/>
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                              x3="2.690339"
                              y3="2.257155"
                              z3="0.408109"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.966161"
                              y3="0.959855"
                              z3="1.604505"/>
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                              id="a22"
                              x3="2.478792"
                              y3="2.597216"
                              z3="2.141521"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.316103"
                              y3="0.22202"
                              z3="-0.493275"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.442876"
                              y3="-2.390214"
                              z3="1.164683"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.937923"
                              y3="-2.117944"
                              z3="1.189055"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.151085"
                              y3="-2.000173"
                              z3="-0.12887"/>
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                              id="a27"
                              x3="2.661695"
                              y3="-2.813741"
                              z3="0.044551"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.991601"
                              y3="-2.474843"
                              z3="-1.279308"/>
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                              id="a29"
                              x3="0.503868"
                              y3="-2.763425"
                              z3="-1.21617"/>
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                              id="a30"
                              x3="-1.620061"
                              y3="-2.204104"
                              z3="-0.144116"/>
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                              y3="-3.461475"
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                              y3="-1.027628"
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                              id="a34"
                              x3="2.342238"
                              y3="-2.427419"
                              z3="2.164949"/>
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                              y3="-2.530594"
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                              x3="2.631247"
                              y3="-3.90577"
                              z3="0.200385"/>
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                              y3="-1.409118"
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                              y3="-3.840538"
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                              id="a42"
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                              y3="-2.019098"
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                              x3="-1.522098"
                              y3="-0.486072"
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                              x3="-1.064102"
                              y3="-1.097863"
                              z3="-2.912835"/>
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                              x3="-3.255961"
                              y3="-0.277957"
                              z3="-0.349406"/>
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                              id="a49"
                              x3="-3.874874"
                              y3="-0.756634"
                              z3="0.424185"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.650015"
                              y3="0.496038"
                              z3="0.188401"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.912718"
                              y3="0.295088"
                              z3="-1.018868"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.93509"
                              y3="1.438495"
                              z3="1.269518"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.099394"
                              y3="1.553085"
                              z3="-1.536157"/>
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                              y3="0.275654"
                              z3="-1.009803"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.93216"
                              y3="1.442557"
                              z3="1.275885"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111807"
                              y3="1.547158"
                              z3="-1.52616"/>
                        <atom elementType="H"
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                              x3="2.124626"
                              y3="1.347591"
                              z3="-1.159952"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.065718"
                              y3="1.615984"
                              z3="-2.61749"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.290126"
                              y3="2.516343"
                              z3="-0.820427"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.104589"
                              y3="2.403116"
                              z3="0.596559"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.882641"
                              y3="3.156415"
                              z3="1.259118"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.988811"
                              y3="3.086812"
                              z3="2.342206"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.716859"
                              y3="4.003497"
                              z3="0.545928"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.477288"
                              y3="4.585725"
                              z3="1.069583"/>
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                              x3="-1.573891"
                              y3="4.108637"
                              z3="-0.843163"/>
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                              id="a12"
                              x3="-2.231785"
                              y3="4.770919"
                              z3="-1.410017"/>
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                              x3="-0.604863"
                              y3="3.375552"
                              z3="-1.505735"/>
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                              id="a14"
                              x3="-0.505379"
                              y3="3.455772"
                              z3="-2.590636"/>
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                              x3="0.438788"
                              y3="1.002373"
                              z3="2.575182"/>
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                              x3="0.486666"
                              y3="1.795336"
                              z3="3.342432"/>
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                              x3="1.0553"
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                              z3="2.926668"/>
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                              id="a18"
                              x3="-0.609892"
                              y3="0.667513"
                              z3="2.507606"/>
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                              x3="2.340498"
                              y3="1.838428"
                              z3="1.376365"/>
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                              id="a20"
                              x3="2.692844"
                              y3="2.25944"
                              z3="0.428898"/>
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                              id="a21"
                              x3="2.959095"
                              y3="0.965991"
                              z3="1.631726"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.468334"
                              y3="2.605318"
                              z3="2.159593"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.303847"
                              y3="0.218712"
                              z3="-0.48367"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.451447"
                              y3="-2.395753"
                              z3="1.159445"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.945549"
                              y3="-2.117457"
                              z3="1.173842"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.152075"
                              y3="-2.005044"
                              z3="-0.129402"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663438"
                              y3="-2.808457"
                              z3="0.022617"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.982573"
                              y3="-2.470964"
                              z3="-1.296195"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.496099"
                              y3="-2.764447"
                              z3="-1.223087"/>
                        <atom elementType="C"
                              id="a30"
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                              y3="-2.20841"
                              z3="-0.134983"/>
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                              y3="-1.840448"
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                              y3="-3.468006"
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                              id="a33"
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                              y3="-1.026032"
                              z3="1.097493"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.358327"
                              y3="-2.427365"
                              z3="2.146032"/>
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                              id="a35"
                              x3="3.725195"
                              y3="-2.521137"
                              z3="0.003111"/>
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                              id="a36"
                              x3="2.638484"
                              y3="-3.900768"
                              z3="0.177431"/>
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                              id="a37"
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                              y3="-1.404361"
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                              y3="-3.842441"
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                              x3="-1.971165"
                              y3="-2.017874"
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                              x3="-2.412488"
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                              y3="-0.472946"
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                              id="a46"
                              x3="-2.155611"
                              y3="0.289764"
                              z3="-2.597334"/>
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                              id="a47"
                              x3="-1.068154"
                              y3="-1.072156"
                              z3="-2.901235"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.275708"
                              y3="-0.303147"
                              z3="-0.333877"/>
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                              id="a49"
                              x3="-3.892465"
                              y3="-0.79509"
                              z3="0.433178"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.674602"
                              y3="0.469066"
                              z3="0.210381"/>
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                              id="a51"
                              x3="-3.936274"
                              y3="0.269344"
                              z3="-1.000073"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.93325"
                              y3="1.44021"
                              z3="1.272123"/>
                        <atom elementType="C"
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                              x3="1.105903"
                              y3="1.54878"
                              z3="-1.530792"/>
                        <atom elementType="H"
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                              y3="0.270691"
                              z3="-0.991852"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.933042"
                              y3="1.43999"
                              z3="1.27142"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.106232"
                              y3="1.547501"
                              z3="-1.530144"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.119093"
                              y3="1.345817"
                              z3="-1.165312"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.058614"
                              y3="1.617228"
                              z3="-2.621317"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.286852"
                              y3="2.516236"
                              z3="-0.821989"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.10438"
                              y3="2.401844"
                              z3="0.595035"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.880579"
                              y3="3.155803"
                              z3="1.260382"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.984179"
                              y3="3.085667"
                              z3="2.343679"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.715885"
                              y3="4.003977"
                              z3="0.549858"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.474482"
                              y3="4.586567"
                              z3="1.075759"/>
                        <atom elementType="C"
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                              x3="-1.576363"
                              y3="4.109633"
                              z3="-0.839531"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.23517"
                              y3="4.772664"
                              z3="-1.40445"/>
                        <atom elementType="C"
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                              x3="-0.609381"
                              y3="3.376328"
                              z3="-1.504748"/>
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                              id="a14"
                              x3="-0.512257"
                              y3="3.457222"
                              z3="-2.589815"/>
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                              x3="0.442192"
                              y3="1.000393"
                              z3="2.571903"/>
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                              y3="1.793418"
                              z3="3.338903"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.058542"
                              y3="0.160823"
                              z3="2.922106"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.606977"
                              y3="0.666672"
                              z3="2.506706"/>
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                              x3="2.341981"
                              y3="1.834561"
                              z3="1.368865"/>
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                              id="a20"
                              x3="2.692602"
                              y3="2.255592"
                              z3="0.420766"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.960374"
                              y3="0.961482"
                              z3="1.622499"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.472291"
                              y3="2.601039"
                              z3="2.152082"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.309614"
                              y3="0.21937"
                              z3="-0.48657"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.446519"
                              y3="-2.396101"
                              z3="1.160551"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.940384"
                              y3="-2.117032"
                              z3="1.180491"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.153485"
                              y3="-2.004283"
                              z3="-0.129676"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.662852"
                              y3="-2.805885"
                              z3="0.030913"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.986513"
                              y3="-2.466132"
                              z3="-1.289583"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.500075"
                              y3="-2.760962"
                              z3="-1.222292"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621224"
                              y3="-2.212444"
                              z3="-0.140602"/>
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                              id="a31"
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                              y3="-1.842383"
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                              id="a32"
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                              y3="-3.468821"
                              z3="1.346678"/>
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                              id="a33"
                              x3="2.097954"
                              y3="-1.025556"
                              z3="1.105844"/>
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                              id="a34"
                              x3="2.349803"
                              y3="-2.428002"
                              z3="2.153766"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.724549"
                              y3="-2.518066"
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                              id="a36"
                              x3="2.637781"
                              y3="-3.898491"
                              z3="0.183614"/>
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                              id="a37"
                              x3="2.138981"
                              y3="-1.398967"
                              z3="-1.538551"/>
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                              y3="-2.515992"
                              z3="-2.165816"/>
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                              y3="-3.839472"
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                              y3="-3.280501"
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                              id="a42"
                              x3="-1.975898"
                              y3="-2.031092"
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                              x3="-2.413023"
                              y3="-1.286997"
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                              x3="-3.100283"
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                              y3="-0.476556"
                              z3="-2.109001"/>
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                              id="a46"
                              x3="-2.1550"
                              y3="0.286233"
                              z3="-2.603593"/>
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                              id="a47"
                              x3="-1.070401"
                              y3="-1.078116"
                              z3="-2.905757"/>
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                              id="a48"
                              x3="-3.269242"
                              y3="-0.299095"
                              z3="-0.331442"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.885576"
                              y3="-0.788922"
                              z3="0.437273"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.66511"
                              y3="0.471384"
                              z3="0.212398"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.92943"
                              y3="0.276304"
                              z3="-0.995514"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.933872"
                              y3="1.437747"
                              z3="1.267601"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10098"
                              y3="1.548999"
                              z3="-1.534669"/>
                        <atom elementType="H"
                              id="a3"
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                              y3="0.275929"
                              z3="-0.993691"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.931841"
                              y3="1.441585"
                              z3="1.275173"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111667"
                              y3="1.544836"
                              z3="-1.526126"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.123991"
                              y3="1.343733"
                              z3="-1.159377"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.0662"
                              y3="1.613268"
                              z3="-2.617522"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.291831"
                              y3="2.515954"
                              z3="-0.821098"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105837"
                              y3="2.403575"
                              z3="0.595659"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.879976"
                              y3="3.159236"
                              z3="1.25767"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.986606"
                              y3="3.090209"
                              z3="2.340749"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.712186"
                              y3="4.00789"
                              z3="0.544018"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.471521"
                              y3="4.591879"
                              z3="1.0673"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.56857"
                              y3="4.112364"
                              z3="-0.845022"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.224825"
                              y3="4.775939"
                              z3="-1.412262"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.600956"
                              y3="3.376938"
                              z3="-1.507027"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.500903"
                              y3="3.456611"
                              z3="-2.591915"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.43729"
                              y3="1.002735"
                              z3="2.574498"/>
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                              id="a16"
                              x3="0.486364"
                              y3="1.795859"
                              z3="3.341503"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.052166"
                              y3="0.16278"
                              z3="2.926459"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.61197"
                              y3="0.669716"
                              z3="2.506714"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340805"
                              y3="1.835157"
                              z3="1.375861"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.694218"
                              y3="2.254762"
                              z3="0.428159"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.957853"
                              y3="0.961916"
                              z3="1.632187"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.469648"
                              y3="2.602485"
                              z3="2.158493"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.30674"
                              y3="0.219521"
                              z3="-0.483659"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.450009"
                              y3="-2.396387"
                              z3="1.159037"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.943607"
                              y3="-2.115597"
                              z3="1.174997"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.153559"
                              y3="-2.00475"
                              z3="-0.129563"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663566"
                              y3="-2.803782"
                              z3="0.023402"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.983262"
                              y3="-2.465215"
                              z3="-1.295396"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.49719"
                              y3="-2.761116"
                              z3="-1.223972"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621182"
                              y3="-2.212619"
                              z3="-0.136477"/>
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                              id="a31"
                              x3="-0.059916"
                              y3="-1.843457"
                              z3="1.96485"/>
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                              id="a32"
                              x3="0.251043"
                              y3="-3.469386"
                              z3="1.345323"/>
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                              id="a33"
                              x3="2.099807"
                              y3="-1.023869"
                              z3="1.100152"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.356113"
                              y3="-2.426147"
                              z3="2.147098"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.724904"
                              y3="-2.51482"
                              z3="0.005237"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.640132"
                              y3="-3.89637"
                              z3="0.176487"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.134236"
                              y3="-1.39803"
                              z3="-1.545255"/>
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                              id="a38"
                              x3="2.421283"
                              y3="-3.037359"
                              z3="-2.126777"/>
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                              id="a39"
                              x3="-0.005325"
                              y3="-2.516475"
                              z3="-2.166096"/>
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                              id="a40"
                              x3="0.331505"
                              y3="-3.839712"
                              z3="-1.034584"/>
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                              id="a41"
                              x3="-1.821695"
                              y3="-3.28139"
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                              id="a42"
                              x3="-1.97304"
                              y3="-2.026901"
                              z3="0.892267"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.414945"
                              y3="-1.290766"
                              z3="-1.129854"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.096269"
                              y3="-1.972049"
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                              id="a45"
                              x3="-1.535197"
                              y3="-0.473362"
                              z3="-2.102253"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.160805"
                              y3="0.288991"
                              z3="-2.594974"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.07157"
                              y3="-1.070485"
                              z3="-2.90097"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.27802"
                              y3="-0.309438"
                              z3="-0.329794"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.893879"
                              y3="-0.804232"
                              z3="0.436153"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.677279"
                              y3="0.461635"
                              z3="0.216383"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.939433"
                              y3="0.264138"
                              z3="-0.994225"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9318,1.4416,1.2752;1.1117,1.5448,-1.5261;2.124,1.3437,-1.1594;1.0662,1.6133,-2.6175;.2918,2.516,-.8211;.1058,2.4036,.5957;-.88,3.1592,1.2577;-.9866,3.0902,2.3407;-1.7122,4.0079,.544;-2.4715,4.5919,1.0673;-1.5686,4.1124,-.845;-2.2248,4.7759,-1.4123;-.601,3.3769,-1.507;-.5009,3.4566,-2.5919;.4373,1.0027,2.5745;.4864,1.7959,3.3415;1.0522,.1628,2.9265;-.612,.6697,2.5067;2.3408,1.8352,1.3759;2.6942,2.2548,.4282;2.9579,.9619,1.6322;2.4696,2.6025,2.1585;-.3067,.2195,-.4837;.45,-2.3964,1.159;1.9436,-2.1156,1.175;-.1536,-2.0048,-.1296;2.6636,-2.8038,.0234;1.9833,-2.4652,-1.2954;.4972,-2.7611,-1.224;-1.6212,-2.2126,-.1365;-.0599,-1.8435,1.9648;.251,-3.4694,1.3453;2.0998,-1.0239,1.1002;2.3561,-2.4261,2.1471;3.7249,-2.5148,.0052;2.6401,-3.8964,.1765;2.1342,-1.398,-1.5453;2.4213,-3.0374,-2.1268;-.0053,-2.5165,-2.1661;.3315,-3.8397,-1.0346;-1.8217,-3.2814,-.3251;-1.973,-2.0269,.8923;-2.4149,-1.2908,-1.1299;-3.0963,-1.972,-1.6665;-1.5352,-.4734,-2.1023;-2.1608,.289,-2.595;-1.0716,-1.0705,-2.901;-3.278,-.3094,-.3298;-3.8939,-.8042,.4362;-2.6773,.4616,.2164;-3.9394,.2641,-.9942;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.930083"
                              y3="1.443501"
                              z3="1.278264"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.117678"
                              y3="1.542014"
                              z3="-1.521858"/>
                        <atom elementType="H"
                              id="a3"
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                              z3="-0.978615"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928465"
                              y3="1.443327"
                              z3="1.277958"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.120001"
                              y3="1.54051"
                              z3="-1.521429"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.131802"
                              y3="1.34246"
                              z3="-1.15134"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.078282"
                              y3="1.6071"
                              z3="-2.613173"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.297721"
                              y3="2.514044"
                              z3="-0.82179"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105719"
                              y3="2.404973"
                              z3="0.593985"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.881659"
                              y3="3.163447"
                              z3="1.250326"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.993145"
                              y3="3.096542"
                              z3="2.333056"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.709116"
                              y3="4.012309"
                              z3="0.531432"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.469749"
                              y3="4.598582"
                              z3="1.050262"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.55904"
                              y3="4.114171"
                              z3="-0.857056"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.211413"
                              y3="4.778045"
                              z3="-1.428399"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.589962"
                              y3="3.375588"
                              z3="-1.513334"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.484881"
                              y3="3.453034"
                              z3="-2.597903"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.428222"
                              y3="1.005009"
                              z3="2.575327"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.474349"
                              y3="1.79819"
                              z3="3.342454"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.041296"
                              y3="0.164817"
                              z3="2.929988"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.620919"
                              y3="0.672414"
                              z3="2.50322"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.337085"
                              y3="1.836684"
                              z3="1.383758"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.694336"
                              y3="2.254792"
                              z3="0.436821"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.952929"
                              y3="0.96371"
                              z3="1.643886"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.462919"
                              y3="2.605166"
                              z3="2.165751"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.299964"
                              y3="0.216369"
                              z3="-0.48147"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.45201"
                              y3="-2.40158"
                              z3="1.156154"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.944906"
                              y3="-2.116911"
                              z3="1.170715"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.154145"
                              y3="-2.008219"
                              z3="-0.130697"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.664901"
                              y3="-2.800209"
                              z3="0.016206"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.981966"
                              y3="-2.460002"
                              z3="-1.30083"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.496629"
                              y3="-2.759701"
                              z3="-1.228428"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621457"
                              y3="-2.218827"
                              z3="-0.136529"/>
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                              id="a31"
                              x3="-0.058255"
                              y3="-1.851642"
                              z3="1.963836"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.255884"
                              y3="-3.475449"
                              z3="1.340331"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.098387"
                              y3="-1.024466"
                              z3="1.09892"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.359702"
                              y3="-2.428918"
                              z3="2.141364"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725496"
                              y3="-2.508591"
                              z3="-0.002768"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.644378"
                              y3="-3.893235"
                              z3="0.16653"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.130205"
                              y3="-1.391745"
                              z3="-1.548078"/>
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                              id="a38"
                              x3="2.42045"
                              y3="-3.028682"
                              z3="-2.134339"/>
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                              id="a39"
                              x3="-0.007845"
                              y3="-2.512803"
                              z3="-2.169033"/>
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                              id="a40"
                              x3="0.333523"
                              y3="-3.839294"
                              z3="-1.042658"/>
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                              id="a41"
                              x3="-1.819836"
                              y3="-3.286803"
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                              id="a42"
                              x3="-1.971973"
                              y3="-2.040412"
                              z3="0.893862"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.418901"
                              y3="-1.29224"
                              z3="-1.122152"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.102218"
                              y3="-1.970303"
                              z3="-1.660398"/>
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                              id="a45"
                              x3="-1.541756"
                              y3="-0.468124"
                              z3="-2.094099"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.169525"
                              y3="0.295474"
                              z3="-2.582034"/>
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                              id="a47"
                              x3="-1.079849"
                              y3="-1.061604"
                              z3="-2.896788"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.28046"
                              y3="-0.315663"
                              z3="-0.313478"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.893861"
                              y3="-0.814774"
                              z3="0.45166"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.677296"
                              y3="0.45201"
                              z3="0.234414"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.944337"
                              y3="0.26143"
                              z3="-0.972399"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9285,1.4433,1.278;1.12,1.5405,-1.5214;2.1318,1.3425,-1.1513;1.0783,1.6071,-2.6132;.2977,2.514,-.8218;.1057,2.405,.594;-.8817,3.1634,1.2503;-.9931,3.0965,2.3331;-1.7091,4.0123,.5314;-2.4697,4.5986,1.0503;-1.559,4.1142,-.8571;-2.2114,4.778,-1.4284;-.59,3.3756,-1.5133;-.4849,3.453,-2.5979;.4282,1.005,2.5753;.4743,1.7982,3.3425;1.0413,.1648,2.93;-.6209,.6724,2.5032;2.3371,1.8367,1.3838;2.6943,2.2548,.4368;2.9529,.9637,1.6439;2.4629,2.6052,2.1658;-.3,.2164,-.4815;.452,-2.4016,1.1562;1.9449,-2.1169,1.1707;-.1541,-2.0082,-.1307;2.6649,-2.8002,.0162;1.982,-2.46,-1.3008;.4966,-2.7597,-1.2284;-1.6215,-2.2188,-.1365;-.0583,-1.8516,1.9638;.2559,-3.4754,1.3403;2.0984,-1.0245,1.0989;2.3597,-2.4289,2.1414;3.7255,-2.5086,-.0028;2.6444,-3.8932,.1665;2.1302,-1.3917,-1.5481;2.4205,-3.0287,-2.1343;-.0078,-2.5128,-2.169;.3335,-3.8393,-1.0427;-1.8198,-3.2868,-.3316;-1.972,-2.0404,.8939;-2.4189,-1.2922,-1.1222;-3.1022,-1.9703,-1.6604;-1.5418,-.4681,-2.0941;-2.1695,.2955,-2.582;-1.0798,-1.0616,-2.8968;-3.2805,-.3157,-.3135;-3.8939,-.8148,.4517;-2.6773,.452,.2344;-3.9443,.2614,-.9724;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928426"
                              y3="1.441279"
                              z3="1.274515"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.116287"
                              y3="1.541526"
                              z3="-1.525302"/>
                        <atom elementType="H"
                              id="a3"
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                              z3="-0.9567"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.927939"
                              y3="1.441322"
                              z3="1.27384"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.117019"
                              y3="1.540284"
                              z3="-1.524911"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.129034"
                              y3="1.342298"
                              z3="-1.155386"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.074661"
                              y3="1.607591"
                              z3="-2.616565"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.294746"
                              y3="2.512652"
                              z3="-0.824145"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.104093"
                              y3="2.403006"
                              z3="0.591448"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.882469"
                              y3="3.161573"
                              z3="1.249056"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.992604"
                              y3="3.094546"
                              z3="2.331912"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.710886"
                              y3="4.010415"
                              z3="0.531376"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.470843"
                              y3="4.596673"
                              z3="1.05121"/>
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                              x3="-1.562677"
                              y3="4.112151"
                              z3="-0.857314"/>
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                              id="a12"
                              x3="-2.215876"
                              y3="4.775872"
                              z3="-1.427898"/>
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                              x3="-0.594152"
                              y3="3.373894"
                              z3="-1.514658"/>
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                              x3="-0.490167"
                              y3="3.451554"
                              z3="-2.599318"/>
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                              x3="0.429075"
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                              x3="0.476024"
                              y3="1.796005"
                              z3="3.338807"/>
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                              x3="1.042523"
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                              z3="2.925744"/>
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                              x3="-0.620098"
                              y3="0.670214"
                              z3="2.500644"/>
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                              x3="2.336566"
                              y3="1.835058"
                              z3="1.378261"/>
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                              id="a20"
                              x3="2.692693"
                              y3="2.253563"
                              z3="0.431079"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.952943"
                              y3="0.96218"
                              z3="1.63746"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.463007"
                              y3="2.603322"
                              z3="2.160366"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.301629"
                              y3="0.214259"
                              z3="-0.484819"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.447424"
                              y3="-2.404707"
                              z3="1.156448"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.939988"
                              y3="-2.11869"
                              z3="1.176975"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.154916"
                              y3="-2.009456"
                              z3="-0.13167"/>
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                              id="a27"
                              x3="2.665002"
                              y3="-2.798625"
                              z3="0.023674"/>
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                              id="a28"
                              x3="1.986789"
                              y3="-2.455222"
                              z3="-1.294934"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.501537"
                              y3="-2.756772"
                              z3="-1.229101"/>
                        <atom elementType="C"
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                              x3="-1.622005"
                              y3="-2.224447"
                              z3="-0.143923"/>
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                              z3="1.963461"/>
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                              y3="-3.479151"
                              z3="1.337761"/>
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                              x3="2.092719"
                              y3="-1.026027"
                              z3="1.107821"/>
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                              id="a34"
                              x3="2.351435"
                              y3="-2.432299"
                              z3="2.148533"/>
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                              y3="-2.506198"
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                              id="a36"
                              x3="2.644658"
                              y3="-3.892064"
                              z3="0.170975"/>
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                              y3="-1.386132"
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                              x3="-1.976799"
                              y3="-2.060896"
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                              x3="-2.419935"
                              y3="-1.288204"
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                              x3="-3.113738"
                              y3="-1.960224"
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                              x3="-1.542481"
                              y3="-0.470245"
                              z3="-2.0989"/>
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                              x3="-2.169161"
                              y3="0.294628"
                              z3="-2.586307"/>
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                              x3="-1.086178"
                              y3="-1.067997"
                              z3="-2.901526"/>
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                              x3="-3.269249"
                              y3="-0.305074"
                              z3="-0.303212"/>
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                              id="a49"
                              x3="-3.881189"
                              y3="-0.799896"
                              z3="0.46582"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.658805"
                              y3="0.459013"
                              z3="0.242287"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.933288"
                              y3="0.277724"
                              z3="-0.956942"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.928873"
                              y3="1.439128"
                              z3="1.270041"/>
                        <atom elementType="C"
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                              x3="1.111724"
                              y3="1.541931"
                              z3="-1.529406"/>
                        <atom elementType="H"
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                              z3="-0.95819"/>
                     </atomArray>
                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.93208"
                              y3="1.434825"
                              z3="1.262755"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.099174"
                              y3="1.546191"
                              z3="-1.539589"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.112265"
                              y3="1.342406"
                              z3="-1.176624"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.049624"
                              y3="1.617479"
                              z3="-2.630534"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.282166"
                              y3="2.514058"
                              z3="-0.828233"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103181"
                              y3="2.39835"
                              z3="0.589036"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.878453"
                              y3="3.153834"
                              z3="1.257792"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.978795"
                              y3="3.083277"
                              z3="2.341355"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.71472"
                              y3="4.00357"
                              z3="0.550497"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.47066"
                              y3="4.587159"
                              z3="1.079106"/>
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                              x3="-1.57973"
                              y3="4.109279"
                              z3="-0.839368"/>
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                              id="a12"
                              x3="-2.239522"
                              y3="4.773297"
                              z3="-1.401988"/>
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                              id="a13"
                              x3="-0.615625"
                              y3="3.375267"
                              z3="-1.507826"/>
                        <atom elementType="H"
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                              x3="-0.521491"
                              y3="3.456825"
                              z3="-2.593109"/>
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                              x3="0.443079"
                              y3="0.996227"
                              z3="2.564375"/>
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                              x3="0.496588"
                              y3="1.789429"
                              z3="3.330964"/>
                        <atom elementType="H"
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                              x3="1.058623"
                              y3="0.155762"
                              z3="2.913686"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.606701"
                              y3="0.66423"
                              z3="2.501196"/>
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                              id="a19"
                              x3="2.341699"
                              y3="1.827647"
                              z3="1.357701"/>
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                              id="a20"
                              x3="2.691137"
                              y3="2.248421"
                              z3="0.409051"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.959494"
                              y3="0.953763"
                              z3="1.610019"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.474399"
                              y3="2.593775"
                              z3="2.140851"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.315838"
                              y3="0.21734"
                              z3="-0.494482"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.436533"
                              y3="-2.401253"
                              z3="1.161066"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.929466"
                              y3="-2.118734"
                              z3="1.194397"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155423"
                              y3="-2.005038"
                              z3="-0.131683"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663268"
                              y3="-2.799786"
                              z3="0.047491"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.99742"
                              y3="-2.452686"
                              z3="-1.276311"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.511309"
                              y3="-2.751906"
                              z3="-1.223704"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.62236"
                              y3="-2.225158"
                              z3="-0.156338"/>
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                              y3="-1.853027"
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                              x3="0.237678"
                              y3="-3.475529"
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                              id="a33"
                              x3="2.084982"
                              y3="-1.026771"
                              z3="1.125673"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.33144"
                              y3="-2.433331"
                              z3="2.16961"/>
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                              id="a35"
                              x3="3.724534"
                              y3="-2.510008"
                              z3="0.043318"/>
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                              id="a36"
                              x3="2.638786"
                              y3="-3.893358"
                              z3="0.193188"/>
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                              id="a37"
                              x3="2.149845"
                              y3="-1.383618"
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                              y3="-2.50198"
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                              id="a40"
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                              y3="-3.832242"
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                              x3="-1.809198"
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                              id="a42"
                              x3="-1.986263"
                              y3="-2.074992"
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                              x3="-2.416738"
                              y3="-1.282027"
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                              x3="-3.122936"
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                              y3="-0.482909"
                              z3="-2.116799"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.160815"
                              y3="0.281127"
                              z3="-2.61027"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.087109"
                              y3="-1.092084"
                              z3="-2.913548"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.250024"
                              y3="-0.283963"
                              z3="-0.311453"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.862544"
                              y3="-0.7678"
                              z3="0.46398"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.633337"
                              y3="0.47981"
                              z3="0.228928"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.911455"
                              y3="0.301867"
                              z3="-0.965121"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.930639"
                              y3="1.436398"
                              z3="1.266786"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10454"
                              y3="1.544189"
                              z3="-1.535193"/>
                        <atom elementType="H"
                              id="a3"
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                              z3="-0.9518"/>
                     </atomArray>
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.929525"
                              y3="1.4349"
                              z3="1.264428"/>
                        <atom elementType="C"
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                              x3="1.102737"
                              y3="1.544219"
                              z3="-1.538064"/>
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                              x3="2.115401"
                              y3="1.34107"
                              z3="-1.173461"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.055032"
                              y3="1.614877"
                              z3="-2.629167"/>
                        <atom elementType="C"
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                              x3="0.284946"
                              y3="2.513321"
                              z3="-0.828925"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103013"
                              y3="2.39876"
                              z3="0.58809"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.879162"
                              y3="3.155658"
                              z3="1.254394"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.981836"
                              y3="3.0858"
                              z3="2.337786"/>
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                              x3="-1.712962"
                              y3="4.005938"
                              z3="0.544851"/>
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                              x3="-2.232769"
                              y3="4.775254"
                              z3="-1.409115"/>
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                              z3="-1.510843"/>
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                              y3="1.790364"
                              z3="3.331511"/>
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                              y3="0.665862"
                              z3="2.499246"/>
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                              x3="2.339176"
                              y3="1.826783"
                              z3="1.362672"/>
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                              x3="2.69135"
                              y3="2.246418"
                              z3="0.414522"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.955701"
                              y3="0.952709"
                              z3="1.617412"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.470384"
                              y3="2.593548"
                              z3="2.145449"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.313677"
                              y3="0.216506"
                              z3="-0.4942"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.438281"
                              y3="-2.402762"
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                        <atom elementType="C"
                              id="a25"
                              x3="1.930894"
                              y3="-2.118415"
                              z3="1.191581"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155421"
                              y3="-2.00608"
                              z3="-0.13222"/>
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                              id="a27"
                              x3="2.66427"
                              y3="-2.797726"
                              z3="0.043357"/>
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                              id="a28"
                              x3="1.996642"
                              y3="-2.450537"
                              z3="-1.279532"/>
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                              id="a29"
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                              y3="-2.751327"
                              z3="-1.225631"/>
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                              y3="-2.227378"
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                              y3="-3.477439"
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                              y3="-1.026171"
                              z3="1.123642"/>
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                              x3="2.334337"
                              y3="-2.433248"
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                              y3="-3.891426"
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                              x3="-1.092336"
                              y3="-1.089671"
                              z3="-2.911459"/>
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                              x3="-3.249136"
                              y3="-0.286259"
                              z3="-0.304457"/>
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                              x3="-3.860171"
                              y3="-0.771542"
                              z3="0.471254"/>
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                              id="a50"
                              x3="-2.630954"
                              y3="0.476243"
                              z3="0.235867"/>
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                              id="a51"
                              x3="-3.911703"
                              y3="0.300797"
                              z3="-0.955876"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.9309"
                              y3="1.432894"
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                              x3="1.096498"
                              y3="1.546312"
                              z3="-1.543123"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.109608"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.933641"
                              y3="1.433485"
                              z3="1.261687"/>
                        <atom elementType="C"
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                              x3="1.093389"
                              y3="1.547145"
                              z3="-1.543731"/>
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                              y3="1.339495"
                              z3="-1.183454"/>
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                              id="a4"
                              x3="1.040949"
                              y3="1.61926"
                              z3="-2.634438"/>
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                              id="a5"
                              x3="0.280179"
                              y3="2.515488"
                              z3="-0.828848"/>
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                              id="a6"
                              x3="0.105181"
                              y3="2.398382"
                              z3="0.589518"/>
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                              id="a7"
                              x3="-0.873953"
                              y3="3.153851"
                              z3="1.26193"/>
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                              id="a8"
                              x3="-0.971159"
                              y3="3.082306"
                              z3="2.34571"/>
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                              x3="-1.711793"
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                              x3="-2.24214"
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                              z3="-1.50461"/>
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                              z3="-2.590109"/>
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                              z3="2.503464"/>
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                              y3="1.823783"
                              z3="1.354236"/>
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                              x3="2.692819"
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                              z3="0.404931"/>
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                              id="a21"
                              x3="2.960754"
                              y3="0.948829"
                              z3="1.605693"/>
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                              id="a22"
                              x3="2.479549"
                              y3="2.589814"
                              z3="2.137012"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.322331"
                              y3="0.220937"
                              z3="-0.495282"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.43571"
                              y3="-2.397485"
                              z3="1.162463"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.928911"
                              y3="-2.116706"
                              z3="1.196918"/>
                        <atom elementType="N"
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                              x3="-0.155062"
                              y3="-2.001758"
                              z3="-0.131005"/>
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                              x3="2.663034"
                              y3="-2.799754"
                              z3="0.051444"/>
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                              x3="1.998803"
                              y3="-2.452879"
                              z3="-1.273193"/>
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                              x3="0.512367"
                              y3="-2.750355"
                              z3="-1.221506"/>
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                              z3="-0.15603"/>
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                              y3="-2.430818"
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                              y3="-3.893177"
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                              y3="-1.095737"
                              z3="-2.914088"/>
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                              x3="-3.252753"
                              y3="-0.28717"
                              z3="-0.322338"/>
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                              x3="-3.866659"
                              y3="-0.771428"
                              z3="0.451737"/>
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                              id="a50"
                              x3="-2.640098"
                              y3="0.479094"
                              z3="0.219153"/>
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                              id="a51"
                              x3="-3.913172"
                              y3="0.29555"
                              z3="-0.979786"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.935676"
                              y3="1.432692"
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                              x3="1.088568"
                              y3="1.548431"
                              z3="-1.546439"/>
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                              x3="2.101974"
                              y3="1.338134"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.935862"
                              y3="1.436038"
                              z3="1.266887"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.0949"
                              y3="1.544844"
                              z3="-1.538945"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.107421"
                              y3="1.333557"
                              z3="-1.178837"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.042395"
                              y3="1.615903"
                              z3="-2.629746"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.285704"
                              y3="2.517615"
                              z3="-0.825028"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.11016"
                              y3="2.402271"
                              z3="0.593573"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.867652"
                              y3="3.160224"
                              z3="1.264937"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.965893"
                              y3="3.089354"
                              z3="2.348675"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.702688"
                              y3="4.013283"
                              z3="0.559926"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.455656"
                              y3="4.598803"
                              z3="1.09063"/>
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                              x3="-1.570105"
                              y3="4.120052"
                              z3="-0.830125"/>
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                              id="a12"
                              x3="-2.228761"
                              y3="4.786992"
                              z3="-1.390608"/>
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                              id="a13"
                              x3="-0.610329"
                              y3="3.382953"
                              z3="-1.501653"/>
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                              id="a14"
                              x3="-0.518808"
                              y3="3.464876"
                              z3="-2.587135"/>
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                              x3="0.447705"
                              y3="1.00095"
                              z3="2.5699"/>
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                              x3="0.505463"
                              y3="1.794879"
                              z3="3.335443"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.060755"
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                              z3="2.919078"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.603427"
                              y3="0.672674"
                              z3="2.509133"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.347284"
                              y3="1.82303"
                              z3="1.359038"/>
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                              id="a20"
                              x3="2.697234"
                              y3="2.24018"
                              z3="0.408965"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.961678"
                              y3="0.947086"
                              z3="1.612396"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.484408"
                              y3="2.590279"
                              z3="2.140326"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.326062"
                              y3="0.226163"
                              z3="-0.489223"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.440426"
                              y3="-2.392116"
                              z3="1.162396"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.933843"
                              y3="-2.111929"
                              z3="1.190278"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155281"
                              y3="-1.998353"
                              z3="-0.129431"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.662777"
                              y3="-2.797899"
                              z3="0.043184"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.993072"
                              y3="-2.454231"
                              z3="-1.279576"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.506658"
                              y3="-2.750447"
                              z3="-1.220659"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621723"
                              y3="-2.218211"
                              z3="-0.146569"/>
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                              x3="-0.075402"
                              y3="-1.841635"
                              z3="1.966088"/>
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                              id="a32"
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                              y3="-3.465802"
                              z3="1.344145"/>
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                              id="a33"
                              x3="2.090626"
                              y3="-1.020538"
                              z3="1.117588"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.338325"
                              y3="-2.424385"
                              z3="2.165153"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.724465"
                              y3="-2.509752"
                              z3="0.034551"/>
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                              id="a36"
                              x3="2.637151"
                              y3="-3.890941"
                              z3="0.192677"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.146241"
                              y3="-1.386388"
                              z3="-1.524482"/>
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                              id="a39"
                              x3="0.011937"
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                              id="a40"
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                              y3="-3.829709"
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                              y3="-3.287207"
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                              id="a42"
                              x3="-1.982046"
                              y3="-2.042361"
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                              y3="-1.296905"
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                              x3="-3.100086"
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                              x3="-1.539754"
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                              z3="-2.112004"/>
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                              id="a46"
                              x3="-2.167285"
                              y3="0.274502"
                              z3="-2.607823"/>
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                              id="a47"
                              x3="-1.074958"
                              y3="-1.083601"
                              z3="-2.908184"/>
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                              id="a48"
                              x3="-3.278132"
                              y3="-0.313307"
                              z3="-0.339669"/>
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                              id="a49"
                              x3="-3.89526"
                              y3="-0.807374"
                              z3="0.425674"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.679107"
                              y3="0.457705"
                              z3="0.209314"/>
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                              id="a51"
                              x3="-3.937983"
                              y3="0.261211"
                              z3="-1.004834"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.935463"
                              y3="1.437995"
                              z3="1.270518"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.099181"
                              y3="1.542604"
                              z3="-1.534958"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.111289"
                              y3="1.331571"
                              z3="-1.173455"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.933973"
                              y3="1.441916"
                              z3="1.277424"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.109933"
                              y3="1.538199"
                              z3="-1.526686"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.121317"
                              y3="1.329521"
                              z3="-1.161577"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.062947"
                              y3="1.605342"
                              z3="-2.618131"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.299128"
                              y3="2.517268"
                              z3="-0.821541"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.114412"
                              y3="2.407866"
                              z3="0.59615"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.866022"
                              y3="3.170177"
                              z3="1.258346"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.972276"
                              y3="3.10267"
                              z3="2.341561"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.693185"
                              y3="4.023882"
                              z3="0.544667"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.44837"
                              y3="4.613022"
                              z3="1.068177"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.549681"
                              y3="4.127049"
                              z3="-0.844477"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.201736"
                              y3="4.79497"
                              z3="-1.411448"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.587907"
                              y3="3.384378"
                              z3="-1.507068"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.48852"
                              y3="3.462604"
                              z3="-2.592123"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.436733"
                              y3="1.008483"
                              z3="2.577514"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.490447"
                              y3="1.8026"
                              z3="3.343185"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.046417"
                              y3="0.165388"
                              z3="2.930977"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.614528"
                              y3="0.681568"
                              z3="2.510288"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.345341"
                              y3="1.826876"
                              z3="1.377362"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.70188"
                              y3="2.24052"
                              z3="0.428184"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.956728"
                              y3="0.950768"
                              z3="1.637326"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.478746"
                              y3="2.596338"
                              z3="2.157134"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.317046"
                              y3="0.22653"
                              z3="-0.479835"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.449504"
                              y3="-2.393175"
                              z3="1.158387"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.942392"
                              y3="-2.10918"
                              z3="1.175211"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155765"
                              y3="-2.000068"
                              z3="-0.129125"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663918"
                              y3="-2.793812"
                              z3="0.022517"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.983389"
                              y3="-2.453236"
                              z3="-1.29561"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.49782"
                              y3="-2.751786"
                              z3="-1.225268"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621873"
                              y3="-2.217924"
                              z3="-0.134936"/>
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                              id="a31"
                              x3="-0.062086"
                              y3="-1.844027"
                              z3="1.965769"/>
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                              id="a32"
                              x3="0.253607"
                              y3="-3.46733"
                              z3="1.341285"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.096147"
                              y3="-1.017158"
                              z3="1.102114"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.355233"
                              y3="-2.420737"
                              z3="2.146853"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.7248"
                              y3="-2.503106"
                              z3="0.005309"/>
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                              id="a36"
                              x3="2.642185"
                              y3="-3.886773"
                              z3="0.173213"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.132767"
                              y3="-1.385355"
                              z3="-1.542893"/>
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                              id="a38"
                              x3="2.422284"
                              y3="-3.02297"
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                              id="a39"
                              x3="-0.004869"
                              y3="-2.506135"
                              z3="-2.167056"/>
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                              id="a40"
                              x3="0.334245"
                              y3="-3.831191"
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                              id="a41"
                              x3="-1.816235"
                              y3="-3.289227"
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                              id="a42"
                              x3="-1.974218"
                              y3="-2.027306"
                              z3="0.892826"/>
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                              x3="-2.421164"
                              y3="-1.307881"
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                              id="a44"
                              x3="-3.086269"
                              y3="-1.996718"
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                              x3="-1.548474"
                              y3="-0.473434"
                              z3="-2.093159"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.181354"
                              y3="0.284476"
                              z3="-2.583602"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.074597"
                              y3="-1.058566"
                              z3="-2.894901"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.304697"
                              y3="-0.344496"
                              z3="-0.33767"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.920923"
                              y3="-0.853513"
                              z3="0.418664"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.716832"
                              y3="0.428504"
                              z3="0.218803"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.967669"
                              y3="0.224189"
                              z3="-1.004745"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.934,1.4419,1.2774;1.1099,1.5382,-1.5267;2.1213,1.3295,-1.1616;1.0629,1.6053,-2.6181;.2991,2.5173,-.8215;.1144,2.4079,.5961;-.866,3.1702,1.2583;-.9723,3.1027,2.3416;-1.6932,4.0239,.5447;-2.4484,4.613,1.0682;-1.5497,4.127,-.8445;-2.2017,4.795,-1.4114;-.5879,3.3844,-1.5071;-.4885,3.4626,-2.5921;.4367,1.0085,2.5775;.4904,1.8026,3.3432;1.0464,.1654,2.931;-.6145,.6816,2.5103;2.3453,1.8269,1.3774;2.7019,2.2405,.4282;2.9567,.9508,1.6373;2.4787,2.5963,2.1571;-.317,.2265,-.4798;.4495,-2.3932,1.1584;1.9424,-2.1092,1.1752;-.1558,-2.0001,-.1291;2.6639,-2.7938,.0225;1.9834,-2.4532,-1.2956;.4978,-2.7518,-1.2253;-1.6219,-2.2179,-.1349;-.0621,-1.844,1.9658;.2536,-3.4673,1.3413;2.0961,-1.0172,1.1021;2.3552,-2.4207,2.1469;3.7248,-2.5031,.0053;2.6422,-3.8868,.1732;2.1328,-1.3854,-1.5429;2.4223,-3.023,-2.1282;-.0049,-2.5061,-2.1671;.3342,-3.8312,-1.0386;-1.8162,-3.2892,-.316;-1.9742,-2.0273,.8928;-2.4212,-1.3079,-1.1337;-3.0863,-1.9967,-1.6809;-1.5485,-.4734,-2.0932;-2.1814,.2845,-2.5836;-1.0746,-1.0586,-2.8949;-3.3047,-.3445,-.3377;-3.9209,-.8535,.4187;-2.7168,.4285,.2188;-3.9677,.2242,-1.0047;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.93292"
                              y3="1.444008"
                              z3="1.280634"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.11586"
                              y3="1.535708"
                              z3="-1.52239"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.126914"
                              y3="1.328783"
                              z3="-1.15523"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.930021"
                              y3="1.448544"
                              z3="1.286822"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.128237"
                              y3="1.530423"
                              z3="-1.512725"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.138659"
                              y3="1.327964"
                              z3="-1.141027"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.088574"
                              y3="1.59321"
                              z3="-2.604895"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.312587"
                              y3="2.514878"
                              z3="-0.818885"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.115994"
                              y3="2.41272"
                              z3="0.596772"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.86878"
                              y3="3.179454"
                              z3="1.247062"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.985092"
                              y3="3.116308"
                              z3="2.329526"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.687141"
                              y3="4.032463"
                              z3="0.522394"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.445866"
                              y3="4.625273"
                              z3="1.036576"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.530062"
                              y3="4.130557"
                              z3="-0.865467"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.174695"
                              y3="4.798356"
                              z3="-1.440982"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.564475"
                              y3="3.382315"
                              z3="-1.516081"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.454832"
                              y3="3.455799"
                              z3="-2.600469"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.422392"
                              y3="1.015792"
                              z3="2.583141"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.469662"
                              y3="1.810056"
                              z3="3.349102"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.029433"
                              y3="0.172799"
                              z3="2.94168"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.628369"
                              y3="0.688707"
                              z3="2.507784"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340521"
                              y3="1.833816"
                              z3="1.396092"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.703943"
                              y3="2.244538"
                              z3="0.448237"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.950028"
                              y3="0.958575"
                              z3="1.663341"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.468041"
                              y3="2.605731"
                              z3="2.174437"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.302445"
                              y3="0.222195"
                              z3="-0.470435"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.45758"
                              y3="-2.400036"
                              z3="1.153341"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.949602"
                              y3="-2.110847"
                              z3="1.161072"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156327"
                              y3="-2.005505"
                              z3="-0.12955"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665375"
                              y3="-2.7905"
                              z3="0.001747"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.975091"
                              y3="-2.450143"
                              z3="-1.311441"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.490633"
                              y3="-2.752862"
                              z3="-1.232262"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622046"
                              y3="-2.221976"
                              z3="-0.126734"/>
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                              id="a31"
                              x3="-0.050866"
                              y3="-1.853942"
                              z3="1.964864"/>
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                              id="a32"
                              x3="0.265949"
                              y3="-3.475073"
                              z3="1.335395"/>
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                              id="a33"
                              x3="2.099587"
                              y3="-1.017802"
                              z3="1.090649"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.370237"
                              y3="-2.423412"
                              z3="2.12902"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725151"
                              y3="-2.496277"
                              z3="-0.022236"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.648315"
                              y3="-3.883778"
                              z3="0.150705"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.119965"
                              y3="-1.38132"
                              z3="-1.557888"/>
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                              x3="2.410679"
                              y3="-3.016925"
                              z3="-2.147756"/>
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                              id="a39"
                              x3="-0.019259"
                              y3="-2.504902"
                              z3="-2.169829"/>
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                              id="a40"
                              x3="0.330347"
                              y3="-3.833186"
                              z3="-1.048377"/>
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                              id="a41"
                              x3="-1.819216"
                              y3="-3.293598"
                              z3="-0.303117"/>
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                              id="a42"
                              x3="-1.967515"
                              y3="-2.027921"
                              z3="0.902748"/>
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                              id="a43"
                              x3="-2.426396"
                              y3="-1.313667"
                              z3="-1.122815"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.080862"
                              y3="-2.003668"
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                              x3="-1.557751"
                              y3="-0.457917"
                              z3="-2.073113"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.195289"
                              y3="0.30115"
                              z3="-2.555323"/>
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                              id="a47"
                              x3="-1.079621"
                              y3="-1.030281"
                              z3="-2.882187"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.322783"
                              y3="-0.368173"
                              z3="-0.321401"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.935895"
                              y3="-0.890749"
                              z3="0.428283"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.740765"
                              y3="0.403836"
                              z3="0.240905"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.990257"
                              y3="0.1990"
                              z3="-0.985292"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.93,1.4485,1.2868;1.1282,1.5304,-1.5127;2.1387,1.328,-1.141;1.0886,1.5932,-2.6049;.3126,2.5149,-.8189;.116,2.4127,.5968;-.8688,3.1795,1.2471;-.9851,3.1163,2.3295;-1.6871,4.0325,.5224;-2.4459,4.6253,1.0366;-1.5301,4.1306,-.8655;-2.1747,4.7984,-1.441;-.5645,3.3823,-1.5161;-.4548,3.4558,-2.6005;.4224,1.0158,2.5831;.4697,1.8101,3.3491;1.0294,.1728,2.9417;-.6284,.6887,2.5078;2.3405,1.8338,1.3961;2.7039,2.2445,.4482;2.95,.9586,1.6633;2.468,2.6057,2.1744;-.3024,.2222,-.4704;.4576,-2.4,1.1533;1.9496,-2.1108,1.1611;-.1563,-2.0055,-.1295;2.6654,-2.7905,.0017;1.9751,-2.4501,-1.3114;.4906,-2.7529,-1.2323;-1.622,-2.222,-.1267;-.0509,-1.8539,1.9649;.2659,-3.4751,1.3354;2.0996,-1.0178,1.0906;2.3702,-2.4234,2.129;3.7252,-2.4963,-.0222;2.6483,-3.8838,.1507;2.12,-1.3813,-1.5579;2.4107,-3.0169,-2.1478;-.0193,-2.5049,-2.1698;.3303,-3.8332,-1.0484;-1.8192,-3.2936,-.3031;-1.9675,-2.0279,.9027;-2.4264,-1.3137,-1.1228;-3.0809,-2.0037,-1.6814;-1.5578,-.4579,-2.0731;-2.1953,.3011,-2.5553;-1.0796,-1.0303,-2.8822;-3.3228,-.3682,-.3214;-3.9359,-.8907,.4283;-2.7408,.4038,.2409;-3.9903,.199,-.9853;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.930314"
                              y3="1.446274"
                              z3="1.283208"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.123785"
                              y3="1.531553"
                              z3="-1.516918"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.134442"
                              y3="1.328147"
                              z3="-1.146469"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.92683"
                              y3="1.450293"
                              z3="1.289217"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.136096"
                              y3="1.526643"
                              z3="-1.50879"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.146168"
                              y3="1.32732"
                              z3="-1.134218"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.099716"
                              y3="1.587852"
                              z3="-2.601237"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.317874"
                              y3="2.512963"
                              z3="-0.819816"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.115789"
                              y3="2.413829"
                              z3="0.594954"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.870601"
                              y3="3.18281"
                              z3="1.240027"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.991334"
                              y3="3.121597"
                              z3="2.322124"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.684849"
                              y3="4.035673"
                              z3="0.510596"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.444904"
                              y3="4.630325"
                              z3="1.020679"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.521941"
                              y3="4.131318"
                              z3="-0.876712"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.163235"
                              y3="4.799091"
                              z3="-1.455968"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.554839"
                              y3="3.380519"
                              z3="-1.522064"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.440683"
                              y3="3.451956"
                              z3="-2.606118"/>
                        <atom elementType="C"
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                              x3="0.41392"
                              y3="1.018019"
                              z3="2.583668"/>
                        <atom elementType="H"
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                              x3="0.458106"
                              y3="1.812454"
                              z3="3.349632"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.019477"
                              y3="0.175051"
                              z3="2.944877"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.636596"
                              y3="0.691017"
                              z3="2.504193"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.336876"
                              y3="1.835732"
                              z3="1.403356"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.703823"
                              y3="2.245164"
                              z3="0.456295"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.94542"
                              y3="0.960901"
                              z3="1.674155"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.461348"
                              y3="2.608739"
                              z3="2.181114"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.295244"
                              y3="0.218776"
                              z3="-0.468446"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.45959"
                              y3="-2.40533"
                              z3="1.150696"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.951034"
                              y3="-2.113007"
                              z3="1.157437"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15633"
                              y3="-2.008882"
                              z3="-0.130613"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.666809"
                              y3="-2.788163"
                              z3="-0.004531"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.974496"
                              y3="-2.44578"
                              z3="-1.316139"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.490615"
                              y3="-2.751555"
                              z3="-1.236482"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621975"
                              y3="-2.22736"
                              z3="-0.127226"/>
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                              id="a31"
                              x3="-0.049109"
                              y3="-1.861918"
                              z3="1.963893"/>
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                              id="a32"
                              x3="0.270175"
                              y3="-3.481094"
                              z3="1.330666"/>
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                              id="a33"
                              x3="2.098901"
                              y3="-1.019359"
                              z3="1.090008"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.373518"
                              y3="-2.427141"
                              z3="2.124059"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725987"
                              y3="-2.491842"
                              z3="-0.028964"/>
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                              id="a36"
                              x3="2.652017"
                              y3="-3.881847"
                              z3="0.141635"/>
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                              id="a37"
                              x3="2.117278"
                              y3="-1.375978"
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                              id="a38"
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                              y3="-3.009284"
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                              id="a39"
                              x3="-0.020809"
                              y3="-2.500986"
                              z3="-2.172645"/>
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                              id="a40"
                              x3="0.332308"
                              y3="-3.832788"
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                              id="a41"
                              x3="-1.817209"
                              y3="-3.298086"
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                        <atom elementType="H"
                              id="a42"
                              x3="-1.96643"
                              y3="-2.040977"
                              z3="0.903908"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.429886"
                              y3="-1.313763"
                              z3="-1.115447"/>
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                              id="a44"
                              x3="-3.086764"
                              y3="-2.000092"
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                              id="a45"
                              x3="-1.56387"
                              y3="-0.452116"
                              z3="-2.065117"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.203289"
                              y3="0.308324"
                              z3="-2.542515"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.087822"
                              y3="-1.021334"
                              z3="-2.877904"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.325028"
                              y3="-0.372671"
                              z3="-0.305715"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.935709"
                              y3="-0.899057"
                              z3="0.443306"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.741104"
                              y3="0.396591"
                              z3="0.257984"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.995096"
                              y3="0.197451"
                              z3="-0.964462"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9268,1.4503,1.2892;1.1361,1.5266,-1.5088;2.1462,1.3273,-1.1342;1.0997,1.5879,-2.6012;.3179,2.513,-.8198;.1158,2.4138,.595;-.8706,3.1828,1.24;-.9913,3.1216,2.3221;-1.6848,4.0357,.5106;-2.4449,4.6303,1.0207;-1.5219,4.1313,-.8767;-2.1632,4.7991,-1.456;-.5548,3.3805,-1.5221;-.4407,3.452,-2.6061;.4139,1.018,2.5837;.4581,1.8125,3.3496;1.0195,.1751,2.9449;-.6366,.691,2.5042;2.3369,1.8357,1.4034;2.7038,2.2452,.4563;2.9454,.9609,1.6742;2.4613,2.6087,2.1811;-.2952,.2188,-.4684;.4596,-2.4053,1.1507;1.951,-2.113,1.1574;-.1563,-2.0089,-.1306;2.6668,-2.7882,-.0045;1.9745,-2.4458,-1.3161;.4906,-2.7516,-1.2365;-1.622,-2.2274,-.1272;-.0491,-1.8619,1.9639;.2702,-3.4811,1.3307;2.0989,-1.0194,1.09;2.3735,-2.4271,2.1241;3.726,-2.4918,-.029;2.652,-3.8818,.1416;2.1173,-1.376,-1.5599;2.4105,-3.0093,-2.1545;-.0208,-2.501,-2.1726;.3323,-3.8328,-1.0564;-1.8172,-3.2981,-.3108;-1.9664,-2.041,.9039;-2.4299,-1.3138,-1.1154;-3.0868,-2.0001,-1.6758;-1.5639,-.4521,-2.0651;-2.2033,.3083,-2.5425;-1.0878,-1.0213,-2.8779;-3.325,-.3727,-.3057;-3.9357,-.8991,.4433;-2.7411,.3966,.258;-3.9951,.1975,-.9645;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926121"
                              y3="1.448338"
                              z3="1.286279"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.133178"
                              y3="1.527161"
                              z3="-1.512353"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.143448"
                              y3="1.327617"
                              z3="-1.13848"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.921707"
                              y3="1.451221"
                              z3="1.291636"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.144764"
                              y3="1.523009"
                              z3="-1.506253"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.154469"
                              y3="1.327153"
                              z3="-1.128607"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.111991"
                              y3="1.582897"
                              z3="-2.598962"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.323344"
                              y3="2.510851"
                              z3="-0.82219"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.114922"
                              y3="2.414414"
                              z3="0.591853"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.873274"
                              y3="3.185564"
                              z3="1.231404"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.998963"
                              y3="3.126067"
                              z3="2.313034"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.682963"
                              y3="4.038451"
                              z3="0.496987"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.444517"
                              y3="4.634904"
                              z3="1.002717"/>
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                              x3="-1.513672"
                              y3="4.131805"
                              z3="-0.889701"/>
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                              id="a12"
                              x3="-2.151401"
                              y3="4.799618"
                              z3="-1.472828"/>
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                              id="a13"
                              x3="-0.544824"
                              y3="3.378587"
                              z3="-1.529588"/>
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                              id="a14"
                              x3="-0.425763"
                              y3="3.448201"
                              z3="-2.613229"/>
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                              x3="0.401752"
                              y3="1.019788"
                              z3="2.58364"/>
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                              y3="1.814515"
                              z3="3.349493"/>
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                              id="a17"
                              x3="1.005081"
                              y3="0.176703"
                              z3="2.948396"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.648505"
                              y3="0.693242"
                              z3="2.498788"/>
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                              id="a19"
                              x3="2.331252"
                              y3="1.836363"
                              z3="1.412635"/>
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                              id="a20"
                              x3="2.703228"
                              y3="2.244258"
                              z3="0.466867"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.938116"
                              y3="0.96178"
                              z3="1.687987"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451797"
                              y3="2.610519"
                              z3="2.189867"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.286575"
                              y3="0.214826"
                              z3="-0.467895"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.462038"
                              y3="-2.411166"
                              z3="1.147409"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.952809"
                              y3="-2.115215"
                              z3="1.153342"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155908"
                              y3="-2.012686"
                              z3="-0.132261"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.668953"
                              y3="-2.785435"
                              z3="-0.011268"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.974682"
                              y3="-2.440903"
                              z3="-1.321292"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.491467"
                              y3="-2.750159"
                              z3="-1.24139"/>
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                              id="a30"
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                              y3="-2.233971"
                              z3="-0.128689"/>
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                              y3="-1.870793"
                              z3="1.962356"/>
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                              y3="-3.487753"
                              z3="1.32502"/>
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                              id="a33"
                              x3="2.098214"
                              y3="-1.02092"
                              z3="1.088981"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.377175"
                              y3="-2.430822"
                              z3="2.118648"/>
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                              x3="3.727454"
                              y3="-2.486728"
                              z3="-0.035921"/>
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                              id="a36"
                              x3="2.656689"
                              y3="-3.879549"
                              z3="0.131848"/>
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                              y3="-3.832381"
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                              x3="-1.96517"
                              y3="-2.05897"
                              z3="0.904581"/>
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                              x3="-2.433635"
                              y3="-1.312345"
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                              x3="-3.096255"
                              y3="-1.993587"
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                              x3="-1.571676"
                              y3="-0.447827"
                              z3="-2.056092"/>
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                              id="a46"
                              x3="-2.212916"
                              y3="0.314413"
                              z3="-2.528036"/>
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                              id="a47"
                              x3="-1.100165"
                              y3="-1.015296"
                              z3="-2.872993"/>
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                              id="a48"
                              x3="-3.322308"
                              y3="-0.373285"
                              z3="-0.285413"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.929721"
                              y3="-0.901914"
                              z3="0.464688"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.733315"
                              y3="0.392071"
                              z3="0.278086"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.99528"
                              y3="0.201452"
                              z3="-0.937172"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9217,1.4512,1.2916;1.1448,1.523,-1.5063;2.1545,1.3272,-1.1286;1.112,1.5829,-2.599;.3233,2.5109,-.8222;.1149,2.4144,.5919;-.8733,3.1856,1.2314;-.999,3.1261,2.313;-1.683,4.0385,.497;-2.4445,4.6349,1.0027;-1.5137,4.1318,-.8897;-2.1514,4.7996,-1.4728;-.5448,3.3786,-1.5296;-.4258,3.4482,-2.6132;.4018,1.0198,2.5836;.4422,1.8145,3.3495;1.0051,.1767,2.9484;-.6485,.6932,2.4988;2.3313,1.8364,1.4126;2.7032,2.2443,.4669;2.9381,.9618,1.688;2.4518,2.6105,2.1899;-.2866,.2148,-.4679;.462,-2.4112,1.1474;1.9528,-2.1152,1.1533;-.1559,-2.0127,-.1323;2.669,-2.7854,-.0113;1.9747,-2.4409,-1.3213;.4915,-2.7502,-1.2414;-1.6216,-2.234,-.1287;-.0471,-1.8708,1.9624;.2752,-3.4878,1.325;2.0982,-1.0209,1.089;2.3772,-2.4308,2.1186;3.7275,-2.4867,-.0359;2.6567,-3.8795,.1318;2.1152,-1.3701,-1.5621;2.4113,-3.0008,-2.1617;-.0215,-2.4969,-2.1761;.3355,-3.8324,-1.0654;-1.8143,-3.3031,-.3235;-1.9652,-2.059,.9046;-2.4336,-1.3123,-1.1058;-3.0963,-1.9936,-1.6657;-1.5717,-.4478,-2.0561;-2.2129,.3144,-2.528;-1.1002,-1.0153,-2.873;-3.3223,-.3733,-.2854;-3.9297,-.9019,.4647;-2.7333,.3921,.2781;-3.9953,.2015,-.9372;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.919854"
                              y3="1.449452"
                              z3="1.289339"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.143018"
                              y3="1.523009"
                              z3="-1.508987"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.152825"
                              y3="1.327462"
                              z3="-1.131453"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.915051"
                              y3="1.449043"
                              z3="1.289597"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.147066"
                              y3="1.520561"
                              z3="-1.508732"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.15671"
                              y3="1.327469"
                              z3="-1.129319"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.116394"
                              y3="1.580524"
                              z3="-2.601519"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.322722"
                              y3="2.507716"
                              z3="-0.826838"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.11063"
                              y3="2.412036"
                              z3="0.586689"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.878388"
                              y3="3.184355"
                              z3="1.223575"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.006524"
                              y3="3.125565"
                              z3="2.304954"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.685798"
                              y3="4.03727"
                              z3="0.486856"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.448001"
                              y3="4.63468"
                              z3="0.990478"/>
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                              id="a11"
                              x3="-1.51354"
                              y3="4.129319"
                              z3="-0.899582"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.149608"
                              y3="4.797037"
                              z3="-1.484632"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.543639"
                              y3="3.375219"
                              z3="-1.536727"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.421959"
                              y3="3.444201"
                              z3="-2.620116"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.390672"
                              y3="1.01795"
                              z3="2.580023"/>
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                              id="a16"
                              x3="0.428887"
                              y3="1.812851"
                              z3="3.345794"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.992638"
                              y3="0.174821"
                              z3="2.946955"/>
                        <atom elementType="H"
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                              x3="-0.65935"
                              y3="0.691665"
                              z3="2.491717"/>
                        <atom elementType="C"
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                              x3="2.324115"
                              y3="1.834509"
                              z3="1.415319"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.699296"
                              y3="2.241844"
                              z3="0.470574"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.930207"
                              y3="0.960253"
                              z3="1.69343"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.441705"
                              y3="2.609215"
                              z3="2.19245"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.282343"
                              y3="0.209327"
                              z3="-0.471972"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.460089"
                              y3="-2.418387"
                              z3="1.144811"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.9502"
                              y3="-2.119238"
                              z3="1.155779"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155574"
                              y3="-2.017025"
                              z3="-0.135052"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.6711"
                              y3="-2.783297"
                              z3="-0.00938"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.979916"
                              y3="-2.434439"
                              z3="-1.319856"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.497167"
                              y3="-2.747532"
                              z3="-1.245867"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621185"
                              y3="-2.243436"
                              z3="-0.137266"/>
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                              x3="-0.052222"
                              y3="-1.881488"
                              z3="1.960084"/>
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                              id="a32"
                              x3="0.274923"
                              y3="-3.495871"
                              z3="1.318672"/>
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                              id="a33"
                              x3="2.093533"
                              y3="-1.024375"
                              z3="1.095914"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.372609"
                              y3="-2.437382"
                              z3="2.121104"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.729087"
                              y3="-2.482455"
                              z3="-0.029699"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.66049"
                              y3="-3.878025"
                              z3="0.129053"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.119116"
                              y3="-1.362188"
                              z3="-1.55556"/>
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                              x3="2.420173"
                              y3="-2.989407"
                              z3="-2.16163"/>
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                              id="a39"
                              x3="-0.013551"
                              y3="-2.490595"
                              z3="-2.180867"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.343278"
                              y3="-3.831008"
                              z3="-1.075999"/>
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                              id="a41"
                              x3="-1.808358"
                              y3="-3.309041"
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                              id="a42"
                              x3="-1.967473"
                              y3="-2.091059"
                              z3="0.898387"/>
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                              x3="-2.435762"
                              y3="-1.305306"
                              z3="-1.095838"/>
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                              id="a44"
                              x3="-3.116551"
                              y3="-1.976274"
                              z3="-1.646328"/>
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                              id="a45"
                              x3="-1.577378"
                              y3="-0.448665"
                              z3="-2.05577"/>
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                              id="a46"
                              x3="-2.218378"
                              y3="0.316766"
                              z3="-2.522869"/>
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                              id="a47"
                              x3="-1.117117"
                              y3="-1.020867"
                              z3="-2.87577"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.300413"
                              y3="-0.356829"
                              z3="-0.258837"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.903785"
                              y3="-0.87963"
                              z3="0.498509"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.695912"
                              y3="0.400843"
                              z3="0.299432"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.974963"
                              y3="0.228777"
                              z3="-0.899206"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9151,1.449,1.2896;1.1471,1.5206,-1.5087;2.1567,1.3275,-1.1293;1.1164,1.5805,-2.6015;.3227,2.5077,-.8268;.1106,2.412,.5867;-.8784,3.1844,1.2236;-1.0065,3.1256,2.305;-1.6858,4.0373,.4869;-2.448,4.6347,.9905;-1.5135,4.1293,-.8996;-2.1496,4.797,-1.4846;-.5436,3.3752,-1.5367;-.422,3.4442,-2.6201;.3907,1.0179,2.58;.4289,1.8129,3.3458;.9926,.1748,2.947;-.6593,.6917,2.4917;2.3241,1.8345,1.4153;2.6993,2.2418,.4706;2.9302,.9603,1.6934;2.4417,2.6092,2.1925;-.2823,.2093,-.472;.4601,-2.4184,1.1448;1.9502,-2.1192,1.1558;-.1556,-2.017,-.1351;2.6711,-2.7833,-.0094;1.9799,-2.4344,-1.3199;.4972,-2.7475,-1.2459;-1.6212,-2.2434,-.1373;-.0522,-1.8815,1.9601;.2749,-3.4959,1.3187;2.0935,-1.0244,1.0959;2.3726,-2.4374,2.1211;3.7291,-2.4825,-.0297;2.6605,-3.878,.1291;2.1191,-1.3622,-1.5556;2.4202,-2.9894,-2.1616;-.0136,-2.4906,-2.1809;.3433,-3.831,-1.076;-1.8084,-3.309,-.3549;-1.9675,-2.0911,.8984;-2.4358,-1.3053,-1.0958;-3.1166,-1.9763,-1.6463;-1.5774,-.4487,-2.0558;-2.2184,.3168,-2.5229;-1.1171,-1.0209,-2.8758;-3.3004,-.3568,-.2588;-3.9038,-.8796,.4985;-2.6959,.4008,.2994;-3.975,.2288,-.8992;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.913746"
                              y3="1.447298"
                              z3="1.287055"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.14475"
                              y3="1.520785"
                              z3="-1.511604"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.154548"
                              y3="1.327849"
                              z3="-1.132539"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.913107"
                              y3="1.443468"
                              z3="1.280796"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.137562"
                              y3="1.522285"
                              z3="-1.51859"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.147829"
                              y3="1.328673"
                              z3="-1.14124"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.104406"
                              y3="1.584474"
                              z3="-2.61109"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.313044"
                              y3="2.505295"
                              z3="-0.832316"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105409"
                              y3="2.406478"
                              z3="0.581629"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.882111"
                              y3="3.177015"
                              z3="1.22329"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.005896"
                              y3="3.11671"
                              z3="2.30508"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.693695"
                              y3="4.029512"
                              z3="0.490949"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.454617"
                              y3="4.625413"
                              z3="0.998274"/>
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                              x3="-1.527414"
                              y3="4.12284"
                              z3="-0.89622"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.167054"
                              y3="4.789905"
                              z3="-1.47813"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.558428"
                              y3="3.371547"
                              z3="-1.537877"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.440736"
                              y3="3.442304"
                              z3="-2.621598"/>
                        <atom elementType="C"
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                              x3="0.392832"
                              y3="1.011314"
                              z3="2.572569"/>
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                              x3="0.432974"
                              y3="1.805991"
                              z3="3.338457"/>
                        <atom elementType="H"
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                              x3="0.996368"
                              y3="0.16846"
                              z3="2.937415"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.657144"
                              y3="0.684407"
                              z3="2.487113"/>
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                              id="a19"
                              x3="2.322092"
                              y3="1.830377"
                              z3="1.403258"/>
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                              id="a20"
                              x3="2.694284"
                              y3="2.239568"
                              z3="0.45814"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.929936"
                              y3="0.956386"
                              z3="1.67839"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.440935"
                              y3="2.604021"
                              z3="2.181251"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.288053"
                              y3="0.205693"
                              z3="-0.481038"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.451068"
                              y3="-2.422649"
                              z3="1.145822"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.940948"
                              y3="-2.123272"
                              z3="1.169338"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155569"
                              y3="-2.018415"
                              z3="-0.137501"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.671534"
                              y3="-2.783377"
                              z3="0.008075"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.991061"
                              y3="-2.428883"
                              z3="-1.306421"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.508018"
                              y3="-2.743229"
                              z3="-1.246034"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621259"
                              y3="-2.250741"
                              z3="-0.153074"/>
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                              id="a31"
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                              y3="-1.888011"
                              z3="1.958641"/>
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                              id="a32"
                              x3="0.264957"
                              y3="-3.500654"
                              z3="1.315463"/>
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                              id="a33"
                              x3="2.084384"
                              y3="-1.02838"
                              z3="1.113204"/>
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                              id="a34"
                              x3="2.355514"
                              y3="-2.444034"
                              z3="2.137196"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.729701"
                              y3="-2.48266"
                              z3="-0.002271"/>
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                              id="a36"
                              x3="2.659528"
                              y3="-3.878646"
                              z3="0.142041"/>
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                              id="a37"
                              x3="2.131974"
                              y3="-1.355617"
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                              y3="-2.979992"
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                              id="a39"
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                              y3="-2.482537"
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                              id="a40"
                              x3="0.353985"
                              y3="-3.827625"
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                              y3="-3.311016"
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                              id="a42"
                              x3="-1.97583"
                              y3="-2.126557"
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                              x3="-2.435126"
                              y3="-1.293555"
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                              x3="-3.140483"
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                              x3="-1.576099"
                              y3="-0.456999"
                              z3="-2.070666"/>
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                              id="a46"
                              x3="-2.213606"
                              y3="0.311084"
                              z3="-2.538387"/>
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                              id="a47"
                              x3="-1.129546"
                              y3="-1.042126"
                              z3="-2.888708"/>
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                              id="a48"
                              x3="-3.268796"
                              y3="-0.325223"
                              z3="-0.241619"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.869388"
                              y3="-0.833749"
                              z3="0.527429"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.645504"
                              y3="0.425208"
                              z3="0.307586"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.942309"
                              y3="0.272492"
                              z3="-0.871822"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.913938"
                              y3="1.44143"
                              z3="1.277144"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.132534"
                              y3="1.523613"
                              z3="-1.522729"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.143128"
                              y3="1.329036"
                              z3="-1.146859"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.917285"
                              y3="1.437414"
                              z3="1.269417"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.120489"
                              y3="1.527191"
                              z3="-1.531929"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.131904"
                              y3="1.329667"
                              z3="-1.1601"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.0809"
                              y3="1.592505"
                              z3="-2.623881"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.29951"
                              y3="2.505247"
                              z3="-0.836501"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.102895"
                              y3="2.401182"
                              z3="0.578882"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.88077"
                              y3="3.168402"
                              z3="1.230755"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.995155"
                              y3="3.105257"
                              z3="2.313402"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.700707"
                              y3="4.020624"
                              z3="0.507643"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.458457"
                              y3="4.613705"
                              z3="1.022945"/>
                        <atom elementType="C"
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                              x3="-1.547025"
                              y3="4.116989"
                              z3="-0.880884"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.193611"
                              y3="4.783437"
                              z3="-1.455806"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.581298"
                              y3="3.370231"
                              z3="-1.532551"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.472819"
                              y3="3.444137"
                              z3="-2.617031"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.407391"
                              y3="1.003888"
                              z3="2.564852"/>
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                              x3="0.452989"
                              y3="1.798243"
                              z3="3.330755"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.014201"
                              y3="0.161335"
                              z3="2.92467"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.64287"
                              y3="0.676241"
                              z3="2.487158"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.326855"
                              y3="1.825224"
                              z3="1.38219"/>
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                              id="a20"
                              x3="2.691586"
                              y3="2.23742"
                              z3="0.435484"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.937463"
                              y3="0.950914"
                              z3="1.650107"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451102"
                              y3="2.596702"
                              z3="2.161482"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.301104"
                              y3="0.206546"
                              z3="-0.490211"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.439023"
                              y3="-2.421775"
                              z3="1.149991"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.929131"
                              y3="-2.125329"
                              z3="1.187746"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156233"
                              y3="-2.015688"
                              z3="-0.138172"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.669675"
                              y3="-2.785237"
                              z3="0.03284"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.002573"
                              y3="-2.425916"
                              z3="-1.287078"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.518706"
                              y3="-2.738363"
                              z3="-1.241692"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621831"
                              y3="-2.252353"
                              z3="-0.168038"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.0857"
                              y3="-1.887418"
                              z3="1.958899"/>
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                              id="a32"
                              x3="0.249933"
                              y3="-3.499774"
                              z3="1.316493"/>
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                              id="a33"
                              x3="2.074931"
                              y3="-1.030961"
                              z3="1.133198"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.333604"
                              y3="-2.447886"
                              z3="2.159282"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.728581"
                              y3="-2.486943"
                              z3="0.033523"/>
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                              id="a36"
                              x3="2.653786"
                              y3="-3.880776"
                              z3="0.164207"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.147441"
                              y3="-1.352393"
                              z3="-1.512907"/>
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                              x3="2.456294"
                              y3="-2.975748"
                              z3="-2.125083"/>
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                              id="a39"
                              x3="0.025701"
                              y3="-2.475306"
                              z3="-2.184253"/>
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                              id="a40"
                              x3="0.362379"
                              y3="-3.823004"
                              z3="-1.081599"/>
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                              id="a41"
                              x3="-1.794527"
                              y3="-3.308605"
                              z3="-0.436057"/>
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                              id="a42"
                              x3="-1.986064"
                              y3="-2.146917"
                              z3="0.866828"/>
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                              id="a43"
                              x3="-2.431997"
                              y3="-1.284053"
                              z3="-1.099394"/>
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                              id="a44"
                              x3="-3.153699"
                              y3="-1.936822"
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                              id="a45"
                              x3="-1.570233"
                              y3="-0.467824"
                              z3="-2.090674"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.203435"
                              y3="0.300505"
                              z3="-2.564055"/>
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                              id="a47"
                              x3="-1.131676"
                              y3="-1.066279"
                              z3="-2.902851"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.244777"
                              y3="-0.298415"
                              z3="-0.243948"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.845027"
                              y3="-0.794131"
                              z3="0.533568"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.611582"
                              y3="0.449803"
                              z3="0.298639"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.915734"
                              y3="0.305112"
                              z3="-0.871343"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9173,1.4374,1.2694;1.1205,1.5272,-1.5319;2.1319,1.3297,-1.1601;1.0809,1.5925,-2.6239;.2995,2.5052,-.8365;.1029,2.4012,.5789;-.8808,3.1684,1.2308;-.9952,3.1053,2.3134;-1.7007,4.0206,.5076;-2.4585,4.6137,1.0229;-1.547,4.117,-.8809;-2.1936,4.7834,-1.4558;-.5813,3.3702,-1.5326;-.4728,3.4441,-2.617;.4074,1.0039,2.5649;.453,1.7982,3.3308;1.0142,.1613,2.9247;-.6429,.6762,2.4872;2.3269,1.8252,1.3822;2.6916,2.2374,.4355;2.9375,.9509,1.6501;2.4511,2.5967,2.1615;-.3011,.2065,-.4902;.439,-2.4218,1.15;1.9291,-2.1253,1.1877;-.1562,-2.0157,-.1382;2.6697,-2.7852,.0328;2.0026,-2.4259,-1.2871;.5187,-2.7384,-1.2417;-1.6218,-2.2524,-.168;-.0857,-1.8874,1.9589;.2499,-3.4998,1.3165;2.0749,-1.031,1.1332;2.3336,-2.4479,2.1593;3.7286,-2.4869,.0335;2.6538,-3.8808,.1642;2.1474,-1.3524,-1.5129;2.4563,-2.9757,-2.1251;.0257,-2.4753,-2.1843;.3624,-3.823,-1.0816;-1.7945,-3.3086,-.4361;-1.9861,-2.1469,.8668;-2.432,-1.2841,-1.0994;-3.1537,-1.9368,-1.6189;-1.5702,-.4678,-2.0907;-2.2034,.3005,-2.5641;-1.1317,-1.0663,-2.9029;-3.2448,-.2984,-.2439;-3.845,-.7941,.5336;-2.6116,.4498,.2986;-3.9157,.3051,-.8713;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.914922"
                              y3="1.4389"
                              z3="1.273607"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.126468"
                              y3="1.525141"
                              z3="-1.527246"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.137232"
                              y3="1.328623"
                              z3="-1.153001"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.916504"
                              y3="1.435654"
                              z3="1.267309"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.116483"
                              y3="1.527799"
                              z3="-1.535542"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.128027"
                              y3="1.329231"
                              z3="-1.164695"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.075703"
                              y3="1.593625"
                              z3="-2.627378"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.296226"
                              y3="2.50494"
                              z3="-0.838374"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.101564"
                              y3="2.39985"
                              z3="0.577564"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.881217"
                              y3="3.166572"
                              z3="1.231397"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.99386"
                              y3="3.102866"
                              z3="2.314192"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.702574"
                              y3="4.018857"
                              z3="0.510008"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.459631"
                              y3="4.611522"
                              z3="1.0268"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.551326"
                              y3="4.115718"
                              z3="-0.878826"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.199196"
                              y3="4.782106"
                              z3="-1.452376"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.586367"
                              y3="3.369731"
                              z3="-1.53252"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.479728"
                              y3="3.44424"
                              z3="-2.617142"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.407499"
                              y3="1.002331"
                              z3="2.56317"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.453622"
                              y3="1.796855"
                              z3="3.328859"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.01452"
                              y3="0.159876"
                              z3="2.922797"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.642803"
                              y3="0.674686"
                              z3="2.486211"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.326238"
                              y3="1.823086"
                              z3="1.379385"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.690616"
                              y3="2.235267"
                              z3="0.432536"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.936713"
                              y3="0.948557"
                              z3="1.646888"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451125"
                              y3="2.594438"
                              z3="2.158695"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.304156"
                              y3="0.206538"
                              z3="-0.492235"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.437327"
                              y3="-2.421878"
                              z3="1.150455"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.927532"
                              y3="-2.126419"
                              z3="1.191065"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15567"
                              y3="-2.015094"
                              z3="-0.138539"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.669846"
                              y3="-2.786352"
                              z3="0.037357"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.005594"
                              y3="-2.425504"
                              z3="-1.283546"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.52147"
                              y3="-2.73707"
                              z3="-1.241293"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621227"
                              y3="-2.252353"
                              z3="-0.171196"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.088459"
                              y3="-1.887581"
                              z3="1.958697"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.247376"
                              y3="-3.499859"
                              z3="1.316133"/>
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                              id="a33"
                              x3="2.074092"
                              y3="-1.032202"
                              z3="1.136895"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.329909"
                              y3="-2.449537"
                              z3="2.163287"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.729001"
                              y3="-2.488953"
                              z3="0.040346"/>
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                              id="a36"
                              x3="2.652754"
                              y3="-3.881964"
                              z3="0.167968"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.151685"
                              y3="-1.351959"
                              z3="-1.508335"/>
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                              id="a38"
                              x3="2.460427"
                              y3="-2.975108"
                              z3="-2.121102"/>
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                              id="a39"
                              x3="0.030589"
                              y3="-2.472995"
                              z3="-2.18465"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.36437"
                              y3="-3.82178"
                              z3="-1.082389"/>
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                              id="a41"
                              x3="-1.792948"
                              y3="-3.307124"
                              z3="-0.445483"/>
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                              id="a42"
                              x3="-1.987233"
                              y3="-2.152378"
                              z3="0.863544"/>
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                              id="a43"
                              x3="-2.430633"
                              y3="-1.280454"
                              z3="-1.099086"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.156443"
                              y3="-1.932001"
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                              id="a45"
                              x3="-1.570572"
                              y3="-0.470218"
                              z3="-2.093754"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.203084"
                              y3="0.2984"
                              z3="-2.567631"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.135189"
                              y3="-1.071913"
                              z3="-2.90512"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.235186"
                              y3="-0.290542"
                              z3="-0.242482"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.834086"
                              y3="-0.783108"
                              z3="0.538037"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.599016"
                              y3="0.457479"
                              z3="0.297274"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.906208"
                              y3="0.314123"
                              z3="-0.86872"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9165,1.4357,1.2673;1.1165,1.5278,-1.5355;2.128,1.3292,-1.1647;1.0757,1.5936,-2.6274;.2962,2.5049,-.8384;.1016,2.3998,.5776;-.8812,3.1666,1.2314;-.9939,3.1029,2.3142;-1.7026,4.0189,.51;-2.4596,4.6115,1.0268;-1.5513,4.1157,-.8788;-2.1992,4.7821,-1.4524;-.5864,3.3697,-1.5325;-.4797,3.4442,-2.6171;.4075,1.0023,2.5632;.4536,1.7969,3.3289;1.0145,.1599,2.9228;-.6428,.6747,2.4862;2.3262,1.8231,1.3794;2.6906,2.2353,.4325;2.9367,.9486,1.6469;2.4511,2.5944,2.1587;-.3042,.2065,-.4922;.4373,-2.4219,1.1505;1.9275,-2.1264,1.1911;-.1557,-2.0151,-.1385;2.6698,-2.7864,.0374;2.0056,-2.4255,-1.2835;.5215,-2.7371,-1.2413;-1.6212,-2.2524,-.1712;-.0885,-1.8876,1.9587;.2474,-3.4999,1.3161;2.0741,-1.0322,1.1369;2.3299,-2.4495,2.1633;3.729,-2.489,.0403;2.6528,-3.882,.168;2.1517,-1.352,-1.5083;2.4604,-2.9751,-2.1211;.0306,-2.473,-2.1846;.3644,-3.8218,-1.0824;-1.7929,-3.3071,-.4455;-1.9872,-2.1524,.8635;-2.4306,-1.2805,-1.0991;-3.1564,-1.932,-1.6145;-1.5706,-.4702,-2.0938;-2.2031,.2984,-2.5676;-1.1352,-1.0719,-2.9051;-3.2352,-.2905,-.2425;-3.8341,-.7831,.538;-2.599,.4575,.2973;-3.9062,.3141,-.8687;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.918551"
                              y3="1.433764"
                              z3="1.263327"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.109936"
                              y3="1.530058"
                              z3="-1.54056"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122006"
                              y3="1.329847"
                              z3="-1.172186"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.923871"
                              y3="1.430933"
                              z3="1.256768"/>
                        <atom elementType="C"
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                              x3="1.096487"
                              y3="1.534975"
                              z3="-1.550457"/>
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                              x3="2.109732"
                              y3="1.330685"
                              z3="-1.187921"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.046339"
                              y3="1.604077"
                              z3="-2.641522"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.282274"
                              y3="2.507432"
                              z3="-0.841525"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.102011"
                              y3="2.396371"
                              z3="0.576792"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.875549"
                              y3="3.158917"
                              z3="1.243476"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.976362"
                              y3="3.091738"
                              z3="2.327208"/>
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                              x3="-1.707047"
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                              z3="0.533729"/>
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                              x3="-2.459861"
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                              z3="1.060561"/>
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                              y3="4.111927"
                              z3="-0.856619"/>
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                              id="a12"
                              x3="-2.227988"
                              y3="4.777788"
                              z3="-1.421093"/>
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                              x3="-0.611503"
                              y3="3.371125"
                              z3="-1.52322"/>
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                              x3="-0.516984"
                              y3="3.449378"
                              z3="-2.608711"/>
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                              z3="2.557202"/>
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                              y3="1.79176"
                              z3="3.322322"/>
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                              x3="-0.623646"
                              y3="0.669161"
                              z3="2.489774"/>
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                              x3="2.334711"
                              y3="1.817765"
                              z3="1.356884"/>
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                              x3="2.690484"
                              y3="2.232757"
                              z3="0.408013"/>
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                              id="a21"
                              x3="2.947363"
                              y3="0.942201"
                              z3="1.615898"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.46717"
                              y3="2.586648"
                              z3="2.137371"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.318779"
                              y3="0.211111"
                              z3="-0.499022"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.426467"
                              y3="-2.417041"
                              z3="1.156311"/>
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                              id="a25"
                              x3="1.917468"
                              y3="-2.127838"
                              z3="1.208937"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155751"
                              y3="-2.009444"
                              z3="-0.137439"/>
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                              id="a27"
                              x3="2.666875"
                              y3="-2.791081"
                              z3="0.061894"/>
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                              id="a28"
                              x3="2.015143"
                              y3="-2.426384"
                              z3="-1.264042"/>
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                              x3="0.529858"
                              y3="-2.733105"
                              z3="-1.234202"/>
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                              x3="-1.621248"
                              y3="-2.248263"
                              z3="-0.181286"/>
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                              y3="-3.494317"
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                              y3="-1.034605"
                              z3="1.154482"/>
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                              x3="2.310111"
                              y3="-2.452108"
                              z3="2.184762"/>
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                              y3="-2.498258"
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                              y3="-3.886684"
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                              y3="-1.353245"
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                              id="a46"
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                              y3="-1.092154"
                              z3="-2.915734"/>
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                              id="a48"
                              x3="-3.221898"
                              y3="-0.273462"
                              z3="-0.261879"/>
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                              id="a49"
                              x3="-3.822488"
                              y3="-0.757509"
                              z3="0.522593"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.586083"
                              y3="0.478188"
                              z3="0.27431"/>
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                              id="a51"
                              x3="-3.890224"
                              y3="0.32927"
                              z3="-0.892844"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.923657"
                              y3="1.432745"
                              z3="1.260536"/>
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                              x3="1.100183"
                              y3="1.533643"
                              z3="-1.546363"/>
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                              x3="2.11303"
                              y3="1.329404"
                              z3="-1.182627"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928142"
                              y3="1.432535"
                              z3="1.257808"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090137"
                              y3="1.537189"
                              z3="-1.551062"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.104004"
                              y3="1.330599"
                              z3="-1.191762"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.036068"
                              y3="1.605865"
                              z3="-2.641892"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.278825"
                              y3="2.509458"
                              z3="-0.83895"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103901"
                              y3="2.39773"
                              z3="0.58057"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.872135"
                              y3="3.158672"
                              z3="1.251221"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.968843"
                              y3="3.090982"
                              z3="2.335297"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.707391"
                              y3="4.01008"
                              z3="0.544818"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.459011"
                              y3="4.598091"
                              z3="1.074674"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.577297"
                              y3="4.111595"
                              z3="-0.846057"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.236716"
                              y3="4.776778"
                              z3="-1.407747"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.618791"
                              y3="3.372273"
                              z3="-1.516791"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.528758"
                              y3="3.450969"
                              z3="-2.602635"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.435963"
                              y3="0.998777"
                              z3="2.559906"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.49106"
                              y3="1.793567"
                              z3="3.324708"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.047852"
                              y3="0.156914"
                              z3="2.912208"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.614957"
                              y3="0.670391"
                              z3="2.496002"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.339366"
                              y3="1.819154"
                              z3="1.353204"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.691896"
                              y3="2.234499"
                              z3="0.403281"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.95276"
                              y3="0.943353"
                              z3="1.609643"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.4747"
                              y3="2.587678"
                              z3="2.133546"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.323475"
                              y3="0.214773"
                              z3="-0.494267"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.427786"
                              y3="-2.411822"
                              z3="1.158708"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.919752"
                              y3="-2.127079"
                              z3="1.208606"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.154556"
                              y3="-2.006347"
                              z3="-0.135633"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665708"
                              y3="-2.796184"
                              z3="0.062707"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.013281"
                              y3="-2.434044"
                              z3="-1.263599"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.527206"
                              y3="-2.736234"
                              z3="-1.230464"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620578"
                              y3="-2.239956"
                              z3="-0.17611"/>
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                              id="a31"
                              x3="-0.099477"
                              y3="-1.871293"
                              z3="1.961819"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.229546"
                              y3="-3.487966"
                              z3="1.326844"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.074183"
                              y3="-1.034501"
                              z3="1.150528"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.312606"
                              y3="-2.449605"
                              z3="2.184932"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726913"
                              y3="-2.50632"
                              z3="0.072657"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.639808"
                              y3="-3.891285"
                              z3="0.196212"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.16721"
                              y3="-1.362136"
                              z3="-1.489892"/>
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                              id="a38"
                              x3="2.469929"
                              y3="-2.989117"
                              z3="-2.096552"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.044999"
                              y3="-2.473878"
                              z3="-2.178481"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.363019"
                              y3="-3.819361"
                              z3="-1.067552"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.793932"
                              y3="-3.297121"
                              z3="-0.440021"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.99402"
                              y3="-2.127145"
                              z3="0.854813"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.420584"
                              y3="-1.276717"
                              z3="-1.121346"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.141858"
                              y3="-1.933529"
                              z3="-1.636185"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.554913"
                              y3="-0.480794"
                              z3="-2.113456"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.182894"
                              y3="0.284713"
                              z3="-2.598427"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.113792"
                              y3="-1.0903"
                              z3="-2.915197"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.231933"
                              y3="-0.27797"
                              z3="-0.284838"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.836478"
                              y3="-0.763043"
                              z3="0.495981"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.605852"
                              y3="0.480219"
                              z3="0.253381"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.898381"
                              y3="0.316892"
                              z3="-0.925159"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9281,1.4325,1.2578;1.0901,1.5372,-1.5511;2.104,1.3306,-1.1918;1.0361,1.6059,-2.6419;.2788,2.5095,-.8389;.1039,2.3977,.5806;-.8721,3.1587,1.2512;-.9688,3.091,2.3353;-1.7074,4.0101,.5448;-2.459,4.5981,1.0747;-1.5773,4.1116,-.8461;-2.2367,4.7768,-1.4077;-.6188,3.3723,-1.5168;-.5288,3.451,-2.6026;.436,.9988,2.5599;.4911,1.7936,3.3247;1.0479,.1569,2.9122;-.615,.6704,2.496;2.3394,1.8192,1.3532;2.6919,2.2345,.4033;2.9528,.9434,1.6096;2.4747,2.5877,2.1335;-.3235,.2148,-.4943;.4278,-2.4118,1.1587;1.9198,-2.1271,1.2086;-.1546,-2.0063,-.1356;2.6657,-2.7962,.0627;2.0133,-2.434,-1.2636;.5272,-2.7362,-1.2305;-1.6206,-2.24,-.1761;-.0995,-1.8713,1.9618;.2295,-3.488,1.3268;2.0742,-1.0345,1.1505;2.3126,-2.4496,2.1849;3.7269,-2.5063,.0727;2.6398,-3.8913,.1962;2.1672,-1.3621,-1.4899;2.4699,-2.9891,-2.0966;.045,-2.4739,-2.1785;.363,-3.8194,-1.0676;-1.7939,-3.2971,-.44;-1.994,-2.1271,.8548;-2.4206,-1.2767,-1.1213;-3.1419,-1.9335,-1.6362;-1.5549,-.4808,-2.1135;-2.1829,.2847,-2.5984;-1.1138,-1.0903,-2.9152;-3.2319,-.278,-.2848;-3.8365,-.763,.496;-2.6059,.4802,.2534;-3.8984,.3169,-.9252;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928009"
                              y3="1.433926"
                              z3="1.261374"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.093503"
                              y3="1.53657"
                              z3="-1.546919"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.106875"
                              y3="1.329685"
                              z3="-1.18636"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.924641"
                              y3="1.437397"
                              z3="1.269312"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10503"
                              y3="1.531726"
                              z3="-1.537093"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.117287"
                              y3="1.32713"
                              z3="-1.171875"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.0575"
                              y3="1.597258"
                              z3="-2.628549"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.291458"
                              y3="2.509397"
                              z3="-0.83361"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.10646"
                              y3="2.402481"
                              z3="0.584602"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.872791"
                              y3="3.167124"
                              z3="1.245993"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.97811"
                              y3="3.102043"
                              z3="2.329447"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.700039"
                              y3="4.019408"
                              z3="0.531092"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.454314"
                              y3="4.610472"
                              z3="1.053741"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.558277"
                              y3="4.118233"
                              z3="-0.858709"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.210963"
                              y3="4.784546"
                              z3="-1.426867"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.597089"
                              y3="3.374135"
                              z3="-1.520349"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.49848"
                              y3="3.449952"
                              z3="-2.605645"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.423279"
                              y3="1.004677"
                              z3="2.568198"/>
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                              id="a16"
                              x3="0.47419"
                              y3="1.79937"
                              z3="3.333421"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.031937"
                              y3="0.162019"
                              z3="2.924462"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.627685"
                              y3="0.677543"
                              z3="2.497594"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.335577"
                              y3="1.822732"
                              z3="1.373193"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.694938"
                              y3="2.234847"
                              z3="0.424401"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.946282"
                              y3="0.9471"
                              z3="1.636474"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.466388"
                              y3="2.59347"
                              z3="2.152134"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.315329"
                              y3="0.215341"
                              z3="-0.485218"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.439669"
                              y3="-2.410247"
                              z3="1.154833"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.9314"
                              y3="-2.121963"
                              z3="1.190186"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.154327"
                              y3="-2.00779"
                              z3="-0.135064"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667669"
                              y3="-2.792528"
                              z3="0.038726"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.001588"
                              y3="-2.437225"
                              z3="-1.282771"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.516236"
                              y3="-2.741256"
                              z3="-1.233966"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620407"
                              y3="-2.237553"
                              z3="-0.160942"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.081586"
                              y3="-1.869215"
                              z3="1.961569"/>
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                              id="a32"
                              x3="0.244918"
                              y3="-3.486403"
                              z3="1.326832"/>
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                              id="a33"
                              x3="2.082819"
                              y3="-1.028905"
                              z3="1.128908"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.334494"
                              y3="-2.441416"
                              z3="2.163337"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.728144"
                              y3="-2.49985"
                              z3="0.03717"/>
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                              id="a36"
                              x3="2.646076"
                              y3="-3.887199"
                              z3="0.176444"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.15147"
                              y3="-1.365999"
                              z3="-1.51507"/>
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                              id="a38"
                              x3="2.451394"
                              y3="-2.995071"
                              z3="-2.117585"/>
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                              id="a39"
                              x3="0.024015"
                              y3="-2.482982"
                              z3="-2.178029"/>
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                              id="a40"
                              x3="0.354508"
                              y3="-3.823877"
                              z3="-1.065385"/>
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                              id="a41"
                              x3="-1.800451"
                              y3="-3.299165"
                              z3="-0.40212"/>
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                              id="a42"
                              x3="-1.984176"
                              y3="-2.104021"
                              z3="0.871171"/>
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                              id="a43"
                              x3="-2.424039"
                              y3="-1.287607"
                              z3="-1.117422"/>
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                              id="a44"
                              x3="-3.12835"
                              y3="-1.953312"
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                              id="a45"
                              x3="-1.558962"
                              y3="-0.473309"
                              z3="-2.097604"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.190736"
                              y3="0.291172"
                              z3="-2.57914"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.108776"
                              y3="-1.070886"
                              z3="-2.903651"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.256978"
                              y3="-0.303902"
                              z3="-0.286533"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.863335"
                              y3="-0.799727"
                              z3="0.486185"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.639855"
                              y3="0.455873"
                              z3="0.258433"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.924316"
                              y3="0.285959"
                              z3="-0.930525"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9246,1.4374,1.2693;1.105,1.5317,-1.5371;2.1173,1.3271,-1.1719;1.0575,1.5973,-2.6285;.2915,2.5094,-.8336;.1065,2.4025,.5846;-.8728,3.1671,1.246;-.9781,3.102,2.3294;-1.7,4.0194,.5311;-2.4543,4.6105,1.0537;-1.5583,4.1182,-.8587;-2.211,4.7845,-1.4269;-.5971,3.3741,-1.5203;-.4985,3.45,-2.6056;.4233,1.0047,2.5682;.4742,1.7994,3.3334;1.0319,.162,2.9245;-.6277,.6775,2.4976;2.3356,1.8227,1.3732;2.6949,2.2348,.4244;2.9463,.9471,1.6365;2.4664,2.5935,2.1521;-.3153,.2153,-.4852;.4397,-2.4102,1.1548;1.9314,-2.122,1.1902;-.1543,-2.0078,-.1351;2.6677,-2.7925,.0387;2.0016,-2.4372,-1.2828;.5162,-2.7413,-1.234;-1.6204,-2.2376,-.1609;-.0816,-1.8692,1.9616;.2449,-3.4864,1.3268;2.0828,-1.0289,1.1289;2.3345,-2.4414,2.1633;3.7281,-2.4998,.0372;2.6461,-3.8872,.1764;2.1515,-1.366,-1.5151;2.4514,-2.9951,-2.1176;.024,-2.483,-2.178;.3545,-3.8239,-1.0654;-1.8005,-3.2992,-.4021;-1.9842,-2.104,.8712;-2.424,-1.2876,-1.1174;-3.1284,-1.9533,-1.6441;-1.559,-.4733,-2.0976;-2.1907,.2912,-2.5791;-1.1088,-1.0709,-2.9037;-3.257,-.3039,-.2865;-3.8633,-.7997,.4862;-2.6399,.4559,.2584;-3.9243,.286,-.9305;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.922372"
                              y3="1.439199"
                              z3="1.272661"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.1116"
                              y3="1.528779"
                              z3="-1.531872"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.123314"
                              y3="1.326176"
                              z3="-1.163875"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.067169"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.921746"
                              y3="1.439176"
                              z3="1.272101"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.112433"
                              y3="1.528107"
                              z3="-1.531368"/>
                        <atom elementType="H"
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                              x3="2.124098"
                              y3="1.326295"
                              z3="-1.162762"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.068659"
                              y3="1.591909"
                              z3="-2.623159"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.296577"
                              y3="2.507926"
                              z3="-0.832964"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.106035"
                              y3="2.40397"
                              z3="0.584037"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.874757"
                              y3="3.171136"
                              z3="1.240153"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.984618"
                              y3="3.107946"
                              z3="2.323275"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.697646"
                              y3="4.023589"
                              z3="0.520469"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.453178"
                              y3="4.616661"
                              z3="1.039017"/>
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                              x3="-1.549797"
                              y3="4.120121"
                              z3="-0.868758"/>
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                              id="a12"
                              x3="-2.198843"
                              y3="4.786719"
                              z3="-1.440731"/>
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                              x3="-0.587147"
                              y3="3.373203"
                              z3="-1.524985"/>
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                              x3="-0.483718"
                              y3="3.447034"
                              z3="-2.609963"/>
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                              x3="0.415795"
                              y3="1.006672"
                              z3="2.569316"/>
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                              x3="0.464338"
                              y3="1.801271"
                              z3="3.334791"/>
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                              x3="1.023024"
                              y3="0.163763"
                              z3="2.927555"/>
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                              id="a18"
                              x3="-0.635065"
                              y3="0.679886"
                              z3="2.495196"/>
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                              x3="2.332333"
                              y3="1.824582"
                              z3="1.38011"/>
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                              id="a20"
                              x3="2.694747"
                              y3="2.235459"
                              z3="0.431931"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.94218"
                              y3="0.949307"
                              z3="1.64655"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.460581"
                              y3="2.596347"
                              z3="2.158464"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.309792"
                              y3="0.212793"
                              z3="-0.482391"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.441999"
                              y3="-2.414144"
                              z3="1.152342"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.93314"
                              y3="-2.122459"
                              z3="1.18523"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.1551"
                              y3="-2.010883"
                              z3="-0.135856"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.668531"
                              y3="-2.789569"
                              z3="0.031166"/>
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                              id="a28"
                              x3="1.999058"
                              y3="-2.43406"
                              z3="-1.288585"/>
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                              id="a29"
                              x3="0.514356"
                              y3="-2.741198"
                              z3="-1.237455"/>
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                              id="a30"
                              x3="-1.620769"
                              y3="-2.241928"
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                              y3="-3.490917"
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                              x3="2.08209"
                              y3="-1.028836"
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                        <atom elementType="H"
                              id="a34"
                              x3="2.339012"
                              y3="-2.442548"
                              z3="2.15701"/>
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                              y3="-2.494494"
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                              id="a36"
                              x3="2.649705"
                              y3="-3.884469"
                              z3="0.16744"/>
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                              y3="-1.362169"
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                              y3="-2.989695"
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                              y3="-3.824436"
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                              x3="-1.982501"
                              y3="-2.112123"
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                              y3="-1.289549"
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                              x3="-1.562914"
                              y3="-0.468167"
                              z3="-2.090739"/>
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                              x3="-2.196108"
                              y3="0.297395"
                              z3="-2.568612"/>
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                              id="a47"
                              x3="-1.113055"
                              y3="-1.061919"
                              z3="-2.900019"/>
                        <atom elementType="C"
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                              x3="-3.260101"
                              y3="-0.31081"
                              z3="-0.274307"/>
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                              id="a49"
                              x3="-3.864858"
                              y3="-0.810788"
                              z3="0.497015"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.641761"
                              y3="0.446321"
                              z3="0.27252"/>
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                              id="a51"
                              x3="-3.929115"
                              y3="0.281451"
                              z3="-0.914357"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.923177"
                              y3="1.43722"
                              z3="1.268076"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.106784"
                              y3="1.530134"
                              z3="-1.535924"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.11887"
                              y3="1.327124"
                              z3="-1.169261"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.922947"
                              y3="1.437195"
                              z3="1.267527"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.106902"
                              y3="1.529498"
                              z3="-1.535619"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.118951"
                              y3="1.32681"
                              z3="-1.168655"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.061242"
                              y3="1.594235"
                              z3="-2.627236"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.292108"
                              y3="2.507737"
                              z3="-0.834539"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105019"
                              y3="2.402327"
                              z3="0.582595"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.874301"
                              y3="3.168879"
                              z3="1.24179"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.981212"
                              y3="3.104989"
                              z3="2.32516"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.699568"
                              y3="4.021359"
                              z3="0.524971"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.453891"
                              y3="4.613834"
                              z3="1.045954"/>
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                              x3="-1.555691"
                              y3="4.11855"
                              z3="-0.864624"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.20671"
                              y3="4.785015"
                              z3="-1.434512"/>
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                              id="a13"
                              x3="-0.594263"
                              y3="3.372705"
                              z3="-1.523761"/>
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                              id="a14"
                              x3="-0.493605"
                              y3="3.447341"
                              z3="-2.608947"/>
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                              x3="0.420323"
                              y3="1.004508"
                              z3="2.566002"/>
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                              x3="0.470859"
                              y3="1.799101"
                              z3="3.331342"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.028418"
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                              z3="2.922698"/>
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                              id="a18"
                              x3="-0.630688"
                              y3="0.677726"
                              z3="2.494471"/>
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                              x3="2.333776"
                              y3="1.822701"
                              z3="1.372201"/>
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                              id="a20"
                              x3="2.69371"
                              y3="2.23445"
                              z3="0.423461"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.944411"
                              y3="0.947255"
                              z3="1.636277"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.463967"
                              y3="2.593792"
                              z3="2.150894"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.313698"
                              y3="0.212534"
                              z3="-0.485312"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.437067"
                              y3="-2.415076"
                              z3="1.153634"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.928107"
                              y3="-2.123646"
                              z3="1.192116"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155936"
                              y3="-2.010693"
                              z3="-0.136146"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667676"
                              y3="-2.789446"
                              z3="0.040026"/>
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                              id="a28"
                              x3="2.003096"
                              y3="-2.431625"
                              z3="-1.28152"/>
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                              id="a29"
                              x3="0.518288"
                              y3="-2.73902"
                              z3="-1.236339"/>
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                              id="a30"
                              x3="-1.621223"
                              y3="-2.244269"
                              z3="-0.165656"/>
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                              id="a31"
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                              y3="-1.877053"
                              z3="1.960834"/>
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                              id="a32"
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                              y3="-3.492058"
                              z3="1.322765"/>
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                              id="a33"
                              x3="2.07738"
                              y3="-1.030084"
                              z3="1.134122"/>
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                              id="a34"
                              x3="2.330346"
                              y3="-2.444798"
                              z3="2.165058"/>
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                              id="a35"
                              x3="3.727566"
                              y3="-2.494651"
                              z3="0.041073"/>
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                              id="a36"
                              x3="2.648025"
                              y3="-3.884549"
                              z3="0.174544"/>
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                              id="a37"
                              x3="2.151281"
                              y3="-1.359365"
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                              y3="-2.985848"
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                              y3="-2.478348"
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                              id="a40"
                              x3="0.358597"
                              y3="-3.822576"
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                              x3="-1.797186"
                              y3="-3.303605"
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                              id="a42"
                              x3="-1.986749"
                              y3="-2.123547"
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                              x3="-2.426247"
                              y3="-1.286471"
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                              x3="-3.136959"
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                              y3="-0.47092"
                              z3="-2.096899"/>
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                              id="a46"
                              x3="-2.192946"
                              y3="0.29518"
                              z3="-2.576035"/>
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                              id="a47"
                              x3="-1.11445"
                              y3="-1.068502"
                              z3="-2.904888"/>
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                              id="a48"
                              x3="-3.250846"
                              y3="-0.302506"
                              z3="-0.272326"/>
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                              id="a49"
                              x3="-3.855131"
                              y3="-0.799001"
                              z3="0.501575"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.628757"
                              y3="0.453104"
                              z3="0.272858"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.919257"
                              y3="0.292635"
                              z3="-0.910338"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.924646"
                              y3="1.435187"
                              z3="1.26365"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.100689"
                              y3="1.531669"
                              z3="-1.54056"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113158"
                              y3="1.327245"
                              z3="-1.175869"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.925347"
                              y3="1.435077"
                              z3="1.264546"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.099494"
                              y3="1.53206"
                              z3="-1.540879"/>
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                              id="a3"
                              x3="2.111834"
                              y3="1.326138"
                              z3="-1.176744"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.050633"
                              y3="1.598109"
                              z3="-2.632205"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.287594"
                              y3="2.508993"
                              z3="-0.83531"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105696"
                              y3="2.401093"
                              z3="0.582835"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.871483"
                              y3="3.166237"
                              z3="1.246898"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.97417"
                              y3="3.100776"
                              z3="2.330577"/>
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                              id="a9"
                              x3="-1.700108"
                              y3="4.0192"
                              z3="0.53454"/>
                        <atom elementType="H"
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                              x3="-2.452709"
                              y3="4.610496"
                              z3="1.05933"/>
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                              x3="-1.561894"
                              y3="4.118272"
                              z3="-0.855566"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.215737"
                              y3="4.784992"
                              z3="-1.421921"/>
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                              x3="-0.60252"
                              y3="3.374159"
                              z3="-1.519683"/>
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                              x3="-0.506294"
                              y3="3.450462"
                              z3="-2.605158"/>
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                              x3="0.426638"
                              y3="1.002695"
                              z3="2.564611"/>
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                              y3="1.797416"
                              z3="3.329627"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.035427"
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                              id="a18"
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                              y3="0.676347"
                              z3="2.496354"/>
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                              x3="2.336744"
                              y3="1.819589"
                              z3="1.365427"/>
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                              id="a20"
                              x3="2.694237"
                              y3="2.231935"
                              z3="0.416029"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.947542"
                              y3="0.943488"
                              z3="1.626912"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.469764"
                              y3="2.589883"
                              z3="2.144425"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.320426"
                              y3="0.215369"
                              z3="-0.48765"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.434566"
                              y3="-2.411463"
                              z3="1.1558"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.925963"
                              y3="-2.122404"
                              z3="1.197049"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155627"
                              y3="-2.007598"
                              z3="-0.135465"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.666971"
                              y3="-2.790656"
                              z3="0.047357"/>
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                              id="a28"
                              x3="2.005697"
                              y3="-2.432856"
                              z3="-1.275816"/>
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                              id="a29"
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                              y3="-2.738033"
                              z3="-1.233255"/>
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                              id="a30"
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                              y3="-2.241358"
                              z3="-0.167359"/>
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                              y3="-3.488094"
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                              y3="-1.029293"
                              z3="1.137668"/>
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                              x3="2.325534"
                              y3="-2.443073"
                              z3="2.171256"/>
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                              x3="3.727335"
                              y3="-2.497575"
                              z3="0.050448"/>
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                              x3="2.645246"
                              y3="-3.885608"
                              z3="0.182812"/>
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                              x3="2.155892"
                              y3="-1.361099"
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                              id="a42"
                              x3="-1.988661"
                              y3="-2.11887"
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                              x3="-3.134422"
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                              id="a46"
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                              id="a47"
                              x3="-1.111195"
                              y3="-1.076764"
                              z3="-2.908099"/>
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                              id="a48"
                              x3="-3.248573"
                              y3="-0.298017"
                              z3="-0.282711"/>
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                              id="a49"
                              x3="-3.854169"
                              y3="-0.791473"
                              z3="0.492081"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.627718"
                              y3="0.459602"
                              z3="0.261496"/>
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                              id="a51"
                              x3="-3.915551"
                              y3="0.295341"
                              z3="-0.923872"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.92295"
                              y3="1.436817"
                              z3="1.268151"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105965"
                              y3="1.529213"
                              z3="-1.535704"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.117781"
                              y3="1.325305"
                              z3="-1.168824"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.922202"
                              y3="1.437127"
                              z3="1.267439"/>
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                              x3="1.10709"
                              y3="1.52823"
                              z3="-1.533887"/>
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                              y3="1.325653"
                              z3="-1.165945"/>
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                              id="a4"
                              x3="1.062388"
                              y3="1.592412"
                              z3="-2.625583"/>
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                              x3="0.292357"
                              y3="2.507188"
                              z3="-0.83395"/>
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                              id="a6"
                              x3="0.104461"
                              y3="2.402551"
                              z3="0.582615"/>
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                              x3="-0.874671"
                              y3="3.170228"
                              z3="1.240853"/>
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                              id="a8"
                              x3="-0.982263"
                              y3="3.106902"
                              z3="2.324192"/>
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                              x3="-1.698869"
                              y3="4.02303"
                              z3="0.523243"/>
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                              z3="1.043523"/>
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                              z3="-0.866231"/>
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                              x3="-2.204121"
                              y3="4.786241"
                              z3="-1.436865"/>
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                              x3="-0.592756"
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                              z3="-1.524261"/>
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                              x3="-0.491197"
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                              z3="-2.6094"/>
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                              x3="0.41905"
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                              z3="2.565793"/>
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                              z3="3.33119"/>
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                              z3="2.494003"/>
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                              z3="1.372282"/>
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                              y3="2.233459"
                              z3="0.423438"/>
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                              id="a21"
                              x3="2.943429"
                              y3="0.946718"
                              z3="1.636875"/>
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                              id="a22"
                              x3="2.463376"
                              y3="2.593616"
                              z3="2.150673"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.314631"
                              y3="0.212094"
                              z3="-0.48422"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.436923"
                              y3="-2.415974"
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                              id="a25"
                              x3="1.927694"
                              y3="-2.123221"
                              z3="1.191612"/>
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                              id="a26"
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                              y3="-2.011344"
                              z3="-0.136222"/>
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                              id="a27"
                              x3="2.667607"
                              y3="-2.78796"
                              z3="0.039129"/>
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                              id="a28"
                              x3="2.002503"
                              y3="-2.430271"
                              z3="-1.282187"/>
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                              x3="0.517903"
                              y3="-2.738695"
                              z3="-1.23686"/>
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                              id="a34"
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                              y3="-2.444401"
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                              y3="-2.492274"
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                              y3="-1.066588"
                              z3="-2.905268"/>
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                              x3="-3.249669"
                              y3="-0.303852"
                              z3="-0.269725"/>
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                              id="a49"
                              x3="-3.853667"
                              y3="-0.801114"
                              z3="0.503909"/>
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                              id="a50"
                              x3="-2.626785"
                              y3="0.450679"
                              z3="0.276046"/>
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                              id="a51"
                              x3="-3.918071"
                              y3="0.292422"
                              z3="-0.906691"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              y3="1.435275"
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                              y3="1.530468"
                              z3="-1.538844"/>
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                              x3="2.113097"
                              y3="1.326477"
                              z3="-1.173248"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.92747"
                              y3="1.431398"
                              z3="1.255465"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.088668"
                              y3="1.535222"
                              z3="-1.54911"/>
                        <atom elementType="H"
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                              x3="2.101872"
                              y3="1.328082"
                              z3="-1.188273"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.036086"
                              y3="1.603212"
                              z3="-2.640061"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.278393"
                              y3="2.508685"
                              z3="-0.838292"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103138"
                              y3="2.397859"
                              z3="0.580014"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.871448"
                              y3="3.161444"
                              z3="1.249985"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.968468"
                              y3="3.094564"
                              z3="2.334086"/>
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                              x3="-1.70488"
                              y3="4.014187"
                              z3="0.5432"/>
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                              id="a10"
                              x3="-2.455329"
                              y3="4.604045"
                              z3="1.072659"/>
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                              x3="-1.574311"
                              y3="4.114624"
                              z3="-0.847543"/>
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                              id="a12"
                              x3="-2.232125"
                              y3="4.780873"
                              z3="-1.409852"/>
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                              x3="-0.617053"
                              y3="3.372955"
                              z3="-1.517221"/>
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                              x3="-0.526127"
                              y3="3.450901"
                              z3="-2.60304"/>
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                              x3="0.435476"
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                              z3="2.557918"/>
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                              x3="0.492347"
                              y3="1.792975"
                              z3="3.322715"/>
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                              x3="1.046296"
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                              x3="-0.615992"
                              y3="0.671552"
                              z3="2.494698"/>
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                              x3="2.339153"
                              y3="1.816677"
                              z3="1.349733"/>
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                              x3="2.69149"
                              y3="2.231107"
                              z3="0.399329"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.951857"
                              y3="0.940444"
                              z3="1.606299"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.475745"
                              y3="2.585525"
                              z3="2.129528"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.327271"
                              y3="0.214462"
                              z3="-0.493339"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.425066"
                              y3="-2.413656"
                              z3="1.158421"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.916307"
                              y3="-2.125716"
                              z3="1.210508"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15701"
                              y3="-2.007432"
                              z3="-0.135873"/>
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                              id="a27"
                              x3="2.665084"
                              y3="-2.79163"
                              z3="0.064617"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.013451"
                              y3="-2.428961"
                              z3="-1.261903"/>
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                              id="a29"
                              x3="0.527944"
                              y3="-2.734149"
                              z3="-1.230949"/>
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                              x3="-1.621626"
                              y3="-2.245207"
                              z3="-0.178844"/>
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                              y3="-1.875712"
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                              x3="0.229335"
                              y3="-3.49058"
                              z3="1.324469"/>
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                              x3="2.068363"
                              y3="-1.03277"
                              z3="1.154023"/>
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                              id="a34"
                              x3="2.308705"
                              y3="-2.448685"
                              z3="2.186873"/>
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                              id="a35"
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                              y3="-2.499534"
                              z3="0.076252"/>
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                              id="a36"
                              x3="2.641343"
                              y3="-3.886972"
                              z3="0.19653"/>
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                              x3="2.165645"
                              y3="-1.356496"
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                              y3="-2.982077"
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                              x3="-1.996444"
                              y3="-2.14022"
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                              x3="-2.422082"
                              y3="-1.278652"
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                              y3="-0.4807"
                              z3="-2.114895"/>
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                              x3="-2.182202"
                              y3="0.285489"
                              z3="-2.59974"/>
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                              id="a47"
                              x3="-1.113639"
                              y3="-1.088953"
                              z3="-2.917519"/>
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                              id="a48"
                              x3="-3.228913"
                              y3="-0.280804"
                              z3="-0.278819"/>
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                              id="a49"
                              x3="-3.832998"
                              y3="-0.76729"
                              z3="0.501471"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.600803"
                              y3="0.474378"
                              z3="0.261358"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.89511"
                              y3="0.317561"
                              z3="-0.916147"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.929753"
                              y3="1.429797"
                              z3="1.251932"/>
                        <atom elementType="C"
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                              x3="1.08217"
                              y3="1.537913"
                              z3="-1.55447"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.095955"
                              y3="1.328853"
                              z3="-1.196542"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.932731"
                              y3="1.431078"
                              z3="1.253185"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.078864"
                              y3="1.539398"
                              z3="-1.554385"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.092992"
                              y3="1.328911"
                              z3="-1.198392"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.020786"
                              y3="1.608461"
                              z3="-2.644885"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.27222"
                              y3="2.510997"
                              z3="-0.83754"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.104906"
                              y3="2.397486"
                              z3="0.582401"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.867315"
                              y3="3.158128"
                              z3="1.259104"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.958049"
                              y3="3.089478"
                              z3="2.343633"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.706533"
                              y3="4.010246"
                              z3="0.55833"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.455084"
                              y3="4.597822"
                              z3="1.092981"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.584286"
                              y3="4.112874"
                              z3="-0.833127"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.246873"
                              y3="4.778496"
                              z3="-1.390562"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.629405"
                              y3="3.374304"
                              z3="-1.509738"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.545206"
                              y3="3.454082"
                              z3="-2.595971"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.447595"
                              y3="0.99788"
                              z3="2.558117"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.507797"
                              y3="1.792787"
                              z3="3.322396"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.060572"
                              y3="0.155508"
                              z3="2.907142"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.603988"
                              y3="0.670521"
                              z3="2.500177"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.344847"
                              y3="1.816406"
                              z3="1.340798"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.692331"
                              y3="2.232254"
                              z3="0.38924"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.958904"
                              y3="0.939823"
                              z3="1.592899"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.485392"
                              y3="2.584124"
                              z3="2.120997"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.33414"
                              y3="0.218453"
                              z3="-0.492653"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.423329"
                              y3="-2.408015"
                              z3="1.16201"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.915571"
                              y3="-2.125532"
                              z3="1.215344"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155731"
                              y3="-2.003282"
                              z3="-0.134097"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.663547"
                              y3="-2.797103"
                              z3="0.072271"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.014935"
                              y3="-2.435317"
                              z3="-1.255943"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.52848"
                              y3="-2.7355"
                              z3="-1.225916"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620998"
                              y3="-2.237219"
                              z3="-0.177722"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.105086"
                              y3="-1.866185"
                              z3="1.963491"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.22348"
                              y3="-3.483809"
                              z3="1.330585"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.071613"
                              y3="-1.033424"
                              z3="1.155899"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.305326"
                              y3="-2.447467"
                              z3="2.193116"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725136"
                              y3="-2.508727"
                              z3="0.084715"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.63574"
                              y3="-3.89203"
                              z3="0.206843"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.170646"
                              y3="-1.363937"
                              z3="-1.483004"/>
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                              id="a38"
                              x3="2.472631"
                              y3="-2.992159"
                              z3="-2.087142"/>
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                              id="a39"
                              x3="0.049131"
                              y3="-2.474627"
                              z3="-2.175656"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.362813"
                              y3="-3.818162"
                              z3="-1.061226"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.793911"
                              y3="-3.295335"
                              z3="-0.438115"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.997425"
                              y3="-2.12036"
                              z3="0.851745"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.417406"
                              y3="-1.278096"
                              z3="-1.130336"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.133912"
                              y3="-1.939412"
                              z3="-1.64601"/>
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                              id="a45"
                              x3="-1.547216"
                              y3="-0.483973"
                              z3="-2.121257"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.172777"
                              y3="0.280677"
                              z3="-2.610868"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.10143"
                              y3="-1.094013"
                              z3="-2.91973"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.233673"
                              y3="-0.278736"
                              z3="-0.301626"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.841196"
                              y3="-0.76324"
                              z3="0.47722"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.612915"
                              y3="0.48255"
                              z3="0.238614"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.89776"
                              y3="0.312918"
                              z3="-0.947349"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9327,1.4311,1.2532;1.0789,1.5394,-1.5544;2.093,1.3289,-1.1984;1.0208,1.6085,-2.6449;.2722,2.511,-.8375;.1049,2.3975,.5824;-.8673,3.1581,1.2591;-.958,3.0895,2.3436;-1.7065,4.0102,.5583;-2.4551,4.5978,1.093;-1.5843,4.1129,-.8331;-2.2469,4.7785,-1.3906;-.6294,3.3743,-1.5097;-.5452,3.4541,-2.596;.4476,.9979,2.5581;.5078,1.7928,3.3224;1.0606,.1555,2.9071;-.604,.6705,2.5002;2.3448,1.8164,1.3408;2.6923,2.2323,.3892;2.9589,.9398,1.5929;2.4854,2.5841,2.121;-.3341,.2185,-.4927;.4233,-2.408,1.162;1.9156,-2.1255,1.2153;-.1557,-2.0033,-.1341;2.6635,-2.7971,.0723;2.0149,-2.4353,-1.2559;.5285,-2.7355,-1.2259;-1.621,-2.2372,-.1777;-.1051,-1.8662,1.9635;.2235,-3.4838,1.3306;2.0716,-1.0334,1.1559;2.3053,-2.4475,2.1931;3.7251,-2.5087,.0847;2.6357,-3.892,.2068;2.1706,-1.3639,-1.483;2.4726,-2.9922,-2.0871;.0491,-2.4746,-2.1757;.3628,-3.8182,-1.0612;-1.7939,-3.2953,-.4381;-1.9974,-2.1204,.8517;-2.4174,-1.2781,-1.1303;-3.1339,-1.9394,-1.646;-1.5472,-.484,-2.1213;-2.1728,.2807,-2.6109;-1.1014,-1.094,-2.9197;-3.2337,-.2787,-.3016;-3.8412,-.7632,.4772;-2.6129,.4825,.2386;-3.8978,.3129,-.9473;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.931511"
                              y3="1.432633"
                              z3="1.257273"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.083816"
                              y3="1.53752"
                              z3="-1.549704"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.097366"
                              y3="1.327589"
                              z3="-1.191656"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928595"
                              y3="1.436444"
                              z3="1.265821"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.094853"
                              y3="1.532606"
                              z3="-1.539641"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.107365"
                              y3="1.324862"
                              z3="-1.177176"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.043736"
                              y3="1.597664"
                              z3="-2.630869"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.285408"
                              y3="2.510153"
                              z3="-0.83256"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.107233"
                              y3="2.402375"
                              z3="0.586259"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.868591"
                              y3="3.167058"
                              z3="1.252789"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.968527"
                              y3="3.101611"
                              z3="2.336733"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.699412"
                              y3="4.019653"
                              z3="0.542446"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.450963"
                              y3="4.610618"
                              z3="1.069105"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.564694"
                              y3="4.118787"
                              z3="-0.848017"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.220268"
                              y3="4.785245"
                              z3="-1.41268"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.606771"
                              y3="3.37501"
                              z3="-1.514679"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.513479"
                              y3="3.451231"
                              z3="-2.600416"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.4332"
                              y3="1.004204"
                              z3="2.56714"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.488339"
                              y3="1.79898"
                              z3="3.331974"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.042825"
                              y3="0.16113"
                              z3="2.92066"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.61836"
                              y3="0.677897"
                              z3="2.501582"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340307"
                              y3="1.820707"
                              z3="1.363047"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.695396"
                              y3="2.233014"
                              z3="0.412729"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.9516"
                              y3="0.944461"
                              z3="1.622869"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.47554"
                              y3="2.590949"
                              z3="2.141712"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.325109"
                              y3="0.218257"
                              z3="-0.482514"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.435949"
                              y3="-2.407438"
                              z3="1.157431"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.927917"
                              y3="-2.120959"
                              z3="1.195847"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155176"
                              y3="-2.005358"
                              z3="-0.133946"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665963"
                              y3="-2.793477"
                              z3="0.046711"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.003183"
                              y3="-2.438362"
                              z3="-1.276454"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.517447"
                              y3="-2.74058"
                              z3="-1.230443"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620738"
                              y3="-2.234839"
                              z3="-0.162613"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.086401"
                              y3="-1.865521"
                              z3="1.962882"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.239906"
                              y3="-3.483352"
                              z3="1.329568"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.080627"
                              y3="-1.028274"
                              z3="1.133561"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.328357"
                              y3="-2.440054"
                              z3="2.17022"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726789"
                              y3="-2.502056"
                              z3="0.04733"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.642764"
                              y3="-3.888013"
                              z3="0.185278"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.154615"
                              y3="-1.367589"
                              z3="-1.509329"/>
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                              id="a38"
                              x3="2.453912"
                              y3="-2.99771"
                              z3="-2.109767"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.027718"
                              y3="-2.483263"
                              z3="-2.175952"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.35434"
                              y3="-3.822826"
                              z3="-1.060613"/>
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                              id="a41"
                              x3="-1.800866"
                              y3="-3.297107"
                              z3="-0.400844"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.986986"
                              y3="-2.097813"
                              z3="0.868249"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.421046"
                              y3="-1.288161"
                              z3="-1.125337"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.121079"
                              y3="-1.957843"
                              z3="-1.652661"/>
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                              id="a45"
                              x3="-1.552286"
                              y3="-0.475415"
                              z3="-2.104082"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.181982"
                              y3="0.288492"
                              z3="-2.58937"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.097967"
                              y3="-1.073203"
                              z3="-2.907391"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.257962"
                              y3="-0.304086"
                              z3="-0.300986"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.866907"
                              y3="-0.799546"
                              z3="0.469912"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.645243"
                              y3="0.458037"
                              z3="0.245927"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.923068"
                              y3="0.283397"
                              z3="-0.949442"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9286,1.4364,1.2658;1.0949,1.5326,-1.5396;2.1074,1.3249,-1.1772;1.0437,1.5977,-2.6309;.2854,2.5102,-.8326;.1072,2.4024,.5863;-.8686,3.1671,1.2528;-.9685,3.1016,2.3367;-1.6994,4.0197,.5424;-2.451,4.6106,1.0691;-1.5647,4.1188,-.848;-2.2203,4.7852,-1.4127;-.6068,3.375,-1.5147;-.5135,3.4512,-2.6004;.4332,1.0042,2.5671;.4883,1.799,3.332;1.0428,.1611,2.9207;-.6184,.6779,2.5016;2.3403,1.8207,1.363;2.6954,2.233,.4127;2.9516,.9445,1.6229;2.4755,2.5909,2.1417;-.3251,.2183,-.4825;.4359,-2.4074,1.1574;1.9279,-2.121,1.1958;-.1552,-2.0054,-.1339;2.666,-2.7935,.0467;2.0032,-2.4384,-1.2765;.5174,-2.7406,-1.2304;-1.6207,-2.2348,-.1626;-.0864,-1.8655,1.9629;.2399,-3.4834,1.3296;2.0806,-1.0283,1.1336;2.3284,-2.4401,2.1702;3.7268,-2.5021,.0473;2.6428,-3.888,.1853;2.1546,-1.3676,-1.5093;2.4539,-2.9977,-2.1098;.0277,-2.4833,-2.176;.3543,-3.8228,-1.0606;-1.8009,-3.2971,-.4008;-1.987,-2.0978,.8682;-2.421,-1.2882,-1.1253;-3.1211,-1.9578,-1.6527;-1.5523,-.4754,-2.1041;-2.182,.2885,-2.5894;-1.098,-1.0732,-2.9074;-3.258,-.3041,-.301;-3.8669,-.7995,.4699;-2.6452,.458,.2459;-3.9231,.2834,-.9494;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926419"
                              y3="1.438084"
                              z3="1.268924"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101089"
                              y3="1.529697"
                              z3="-1.534858"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113127"
                              y3="1.324053"
                              z3="-1.169716"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928927"
                              y3="1.433966"
                              z3="1.260961"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.090287"
                              y3="1.533979"
                              z3="-1.544299"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.103095"
                              y3="1.325686"
                              z3="-1.183054"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.037815"
                              y3="1.6001"
                              z3="-2.635362"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.281365"
                              y3="2.509797"
                              z3="-0.834865"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105789"
                              y3="2.400447"
                              z3="0.584047"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.868777"
                              y3="3.164611"
                              z3="1.253161"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.966364"
                              y3="3.098415"
                              z3="2.337267"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.701434"
                              y3="4.017372"
                              z3="0.545289"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.451954"
                              y3="4.607821"
                              z3="1.07399"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.569953"
                              y3="4.117192"
                              z3="-0.845452"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.227116"
                              y3="4.783609"
                              z3="-1.408322"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.613007"
                              y3="3.374441"
                              z3="-1.514564"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.5219"
                              y3="3.451546"
                              z3="-2.600425"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.436148"
                              y3="1.001269"
                              z3="2.563165"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.49281"
                              y3="1.795906"
                              z3="3.328017"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.046494"
                              y3="0.158188"
                              z3="2.915326"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.61548"
                              y3="0.674908"
                              z3="2.49953"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340733"
                              y3="1.818598"
                              z3="1.355699"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.693791"
                              y3="2.231969"
                              z3="0.405092"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.952829"
                              y3="0.942282"
                              z3="1.613394"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.477304"
                              y3="2.588096"
                              z3="2.134858"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.327968"
                              y3="0.21757"
                              z3="-0.486456"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.430966"
                              y3="-2.409021"
                              z3="1.158339"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.922735"
                              y3="-2.122511"
                              z3="1.202936"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155812"
                              y3="-2.005463"
                              z3="-0.134614"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665459"
                              y3="-2.792997"
                              z3="0.055698"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.007964"
                              y3="-2.43494"
                              z3="-1.269252"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.522197"
                              y3="-2.737823"
                              z3="-1.229929"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621061"
                              y3="-2.238247"
                              z3="-0.169619"/>
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                              id="a31"
                              x3="-0.094403"
                              y3="-1.868312"
                              z3="1.962616"/>
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                              id="a32"
                              x3="0.234589"
                              y3="-3.485229"
                              z3="1.328258"/>
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                              id="a33"
                              x3="2.075587"
                              y3="-1.029822"
                              z3="1.142653"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.319286"
                              y3="-2.443026"
                              z3="2.178435"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726303"
                              y3="-2.501684"
                              z3="0.061232"/>
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                              id="a36"
                              x3="2.64156"
                              y3="-3.887816"
                              z3="0.191885"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.160146"
                              y3="-1.363614"
                              z3="-1.499073"/>
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                              id="a38"
                              x3="2.462038"
                              y3="-2.992229"
                              z3="-2.102132"/>
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                              id="a39"
                              x3="0.036367"
                              y3="-2.478618"
                              z3="-2.17691"/>
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                              id="a40"
                              x3="0.359093"
                              y3="-3.820554"
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                              id="a41"
                              x3="-1.796947"
                              y3="-3.298275"
                              z3="-0.420299"/>
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                              id="a42"
                              x3="-1.991293"
                              y3="-2.113301"
                              z3="0.861232"/>
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                              id="a43"
                              x3="-2.421048"
                              y3="-1.284316"
                              z3="-1.124789"/>
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                              id="a44"
                              x3="-3.129871"
                              y3="-1.949401"
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                              id="a45"
                              x3="-1.551872"
                              y3="-0.478578"
                              z3="-2.109908"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.180075"
                              y3="0.28606"
                              z3="-2.596076"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.102153"
                              y3="-1.081247"
                              z3="-2.912028"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.247116"
                              y3="-0.294176"
                              z3="-0.295084"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.854724"
                              y3="-0.785578"
                              z3="0.479421"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.629069"
                              y3="0.465783"
                              z3="0.249397"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.912279"
                              y3="0.297168"
                              z3="-0.939973"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9289,1.434,1.261;1.0903,1.534,-1.5443;2.1031,1.3257,-1.1831;1.0378,1.6001,-2.6354;.2814,2.5098,-.8349;.1058,2.4004,.584;-.8688,3.1646,1.2532;-.9664,3.0984,2.3373;-1.7014,4.0174,.5453;-2.452,4.6078,1.074;-1.57,4.1172,-.8455;-2.2271,4.7836,-1.4083;-.613,3.3744,-1.5146;-.5219,3.4515,-2.6004;.4361,1.0013,2.5632;.4928,1.7959,3.328;1.0465,.1582,2.9153;-.6155,.6749,2.4995;2.3407,1.8186,1.3557;2.6938,2.232,.4051;2.9528,.9423,1.6134;2.4773,2.5881,2.1349;-.328,.2176,-.4865;.431,-2.409,1.1583;1.9227,-2.1225,1.2029;-.1558,-2.0055,-.1346;2.6655,-2.793,.0557;2.008,-2.4349,-1.2693;.5222,-2.7378,-1.2299;-1.6211,-2.2382,-.1696;-.0944,-1.8683,1.9626;.2346,-3.4852,1.3283;2.0756,-1.0298,1.1427;2.3193,-2.443,2.1784;3.7263,-2.5017,.0612;2.6416,-3.8878,.1919;2.1601,-1.3636,-1.4991;2.462,-2.9922,-2.1021;.0364,-2.4786,-2.1769;.3591,-3.8206,-1.0632;-1.7969,-3.2983,-.4203;-1.9913,-2.1133,.8612;-2.421,-1.2843,-1.1248;-3.1299,-1.9494,-1.6462;-1.5519,-.4786,-2.1099;-2.1801,.2861,-2.5961;-1.1022,-1.0812,-2.912;-3.2471,-.2942,-.2951;-3.8547,-.7856,.4794;-2.6291,.4658,.2494;-3.9123,.2972,-.94;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928074"
                              y3="1.43592"
                              z3="1.265075"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.094881"
                              y3="1.531925"
                              z3="-1.539723"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.107233"
                              y3="1.324152"
                              z3="-1.176815"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
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                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="0.926107"
                              y3="1.439808"
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                              y3="1.527661"
                              z3="-1.53077"/>
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                              z3="-1.16444"/>
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                              x3="1.057668"
                              y3="1.590037"
                              z3="-2.622439"/>
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                              y3="2.509699"
                              z3="-0.829917"/>
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                              y3="2.405937"
                              z3="0.588111"/>
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                              y3="3.17408"
                              z3="1.248167"/>
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                              y3="3.110929"
                              z3="2.331718"/>
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                              x3="-2.200933"
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                              x3="2.946759"
                              y3="0.946095"
                              z3="1.641017"/>
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                              x3="2.470359"
                              y3="2.594456"
                              z3="2.153516"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.320249"
                              y3="0.218543"
                              z3="-0.47612"/>
                        <atom elementType="C"
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                              x3="0.442671"
                              y3="-2.407725"
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                              id="a25"
                              x3="1.934246"
                              y3="-2.118206"
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                              y3="-2.006669"
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                              x3="2.667123"
                              y3="-2.789877"
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                              y3="-2.436326"
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                              z3="-2.899084"/>
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                              y3="-0.323771"
                              z3="-0.298768"/>
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                              y3="-0.828109"
                              z3="0.466157"/>
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                              id="a50"
                              x3="-2.666668"
                              y3="0.438228"
                              z3="0.253673"/>
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                              id="a51"
                              x3="-3.939912"
                              y3="0.261551"
                              z3="-0.94804"/>
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                     <bondArray>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              z3="-1.526172"/>
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                              y3="1.319945"
                              z3="-1.157805"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.922059"
                              y3="1.445624"
                              z3="1.283993"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.121717"
                              y3="1.520779"
                              z3="-1.517681"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.131984"
                              y3="1.318358"
                              z3="-1.14545"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.08151"
                              y3="1.579196"
                              z3="-2.609998"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.308354"
                              y3="2.508826"
                              z3="-0.82683"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.112405"
                              y3="2.411367"
                              z3="0.589865"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.868182"
                              y3="3.184154"
                              z3="1.239242"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.983326"
                              y3="3.124645"
                              z3="2.322051"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.683967"
                              y3="4.038131"
                              z3="0.512994"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.439523"
                              y3="4.635776"
                              z3="1.026237"/>
                        <atom elementType="C"
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                              x3="-1.528747"
                              y3="4.130674"
                              z3="-0.875596"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.171826"
                              y3="4.798962"
                              z3="-1.452298"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.566992"
                              y3="3.376873"
                              z3="-1.52544"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.458654"
                              y3="3.446639"
                              z3="-2.610198"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.409208"
                              y3="1.016256"
                              z3="2.579466"/>
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                              id="a16"
                              x3="0.456607"
                              y3="1.81132"
                              z3="3.344557"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.012341"
                              y3="0.171726"
                              z3="2.941041"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.64247"
                              y3="0.692604"
                              z3="2.501335"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.333373"
                              y3="1.82675"
                              z3="1.396664"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.701109"
                              y3="2.232812"
                              z3="0.448429"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.939189"
                              y3="0.950513"
                              z3="1.669008"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.460865"
                              y3="2.601056"
                              z3="2.172621"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.308344"
                              y3="0.21733"
                              z3="-0.467103"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.452765"
                              y3="-2.410385"
                              z3="1.149435"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.943679"
                              y3="-2.116275"
                              z3="1.168212"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15566"
                              y3="-2.009778"
                              z3="-0.134231"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.66899"
                              y3="-2.785637"
                              z3="0.008947"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.986569"
                              y3="-2.436449"
                              z3="-1.305951"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.50252"
                              y3="-2.744076"
                              z3="-1.23947"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.620728"
                              y3="-2.236776"
                              z3="-0.142965"/>
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                              id="a31"
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                              y3="-1.871022"
                              z3="1.961499"/>
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                              id="a32"
                              x3="0.263736"
                              y3="-3.487158"
                              z3="1.323795"/>
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                              id="a33"
                              x3="2.090458"
                              y3="-1.022381"
                              z3="1.105552"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.359176"
                              y3="-2.433642"
                              z3="2.136811"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.728182"
                              y3="-2.488703"
                              z3="-0.00566"/>
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                              id="a36"
                              x3="2.653546"
                              y3="-3.880055"
                              z3="0.149481"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.130474"
                              y3="-1.36544"
                              z3="-1.542913"/>
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                              id="a38"
                              x3="2.428908"
                              y3="-2.995447"
                              z3="-2.143968"/>
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                              id="a39"
                              x3="-0.001635"
                              y3="-2.488608"
                              z3="-2.178149"/>
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                              id="a40"
                              x3="0.344634"
                              y3="-3.826657"
                              z3="-1.067124"/>
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                              id="a41"
                              x3="-1.807526"
                              y3="-3.303561"
                              z3="-0.355238"/>
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                              id="a42"
                              x3="-1.972777"
                              y3="-2.0777"
                              z3="0.889919"/>
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                              id="a43"
                              x3="-2.42915"
                              y3="-1.305705"
                              z3="-1.113815"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.103893"
                              y3="-1.984629"
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                              id="a45"
                              x3="-1.566693"
                              y3="-0.458407"
                              z3="-2.07164"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.20477"
                              y3="0.304323"
                              z3="-2.547424"/>
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                              id="a47"
                              x3="-1.099625"
                              y3="-1.034047"
                              z3="-2.884628"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.297202"
                              y3="-0.351959"
                              z3="-0.29061"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.905145"
                              y3="-0.870214"
                              z3="0.466146"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.698548"
                              y3="0.41045"
                              z3="0.268724"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.966846"
                              y3="0.229569"
                              z3="-0.939757"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9221,1.4456,1.284;1.1217,1.5208,-1.5177;2.132,1.3184,-1.1455;1.0815,1.5792,-2.61;.3084,2.5088,-.8268;.1124,2.4114,.5899;-.8682,3.1842,1.2392;-.9833,3.1246,2.3221;-1.684,4.0381,.513;-2.4395,4.6358,1.0262;-1.5287,4.1307,-.8756;-2.1718,4.799,-1.4523;-.567,3.3769,-1.5254;-.4587,3.4466,-2.6102;.4092,1.0163,2.5795;.4566,1.8113,3.3446;1.0123,.1717,2.941;-.6425,.6926,2.5013;2.3334,1.8268,1.3967;2.7011,2.2328,.4484;2.9392,.9505,1.669;2.4609,2.6011,2.1726;-.3083,.2173,-.4671;.4528,-2.4104,1.1494;1.9437,-2.1163,1.1682;-.1557,-2.0098,-.1342;2.669,-2.7856,.0089;1.9866,-2.4364,-1.306;.5025,-2.7441,-1.2395;-1.6207,-2.2368,-.143;-.0621,-1.871,1.9615;.2637,-3.4872,1.3238;2.0905,-1.0224,1.1056;2.3592,-2.4336,2.1368;3.7282,-2.4887,-.0057;2.6535,-3.8801,.1495;2.1305,-1.3654,-1.5429;2.4289,-2.9954,-2.144;-.0016,-2.4886,-2.1781;.3446,-3.8267,-1.0671;-1.8075,-3.3036,-.3552;-1.9728,-2.0777,.8899;-2.4291,-1.3057,-1.1138;-3.1039,-1.9846,-1.6619;-1.5667,-.4584,-2.0716;-2.2048,.3043,-2.5474;-1.0996,-1.034,-2.8846;-3.2972,-.352,-.2906;-3.9051,-.8702,.4661;-2.6985,.4104,.2687;-3.9668,.2296,-.9398;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.919963"
                              y3="1.447488"
                              z3="1.286975"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.128007"
                              y3="1.518216"
                              z3="-1.513404"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.13792"
                              y3="1.317922"
                              z3="-1.138893"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.917829"
                              y3="1.447432"
                              z3="1.287005"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.131096"
                              y3="1.516881"
                              z3="-1.512968"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.140875"
                              y3="1.317955"
                              z3="-1.137253"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.094963"
                              y3="1.573715"
                              z3="-2.605604"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.314735"
                              y3="2.507063"
                              z3="-0.827667"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.112024"
                              y3="2.412789"
                              z3="0.587933"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.870478"
                              y3="3.188191"
                              z3="1.231151"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.991087"
                              y3="3.130682"
                              z3="2.313477"/>
                        <atom elementType="C"
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                              x3="-1.681121"
                              y3="4.042316"
                              z3="0.499361"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.438247"
                              y3="4.64209"
                              z3="1.007793"/>
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                              x3="-1.518727"
                              y3="4.132355"
                              z3="-0.888511"/>
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                              id="a12"
                              x3="-2.157631"
                              y3="4.800873"
                              z3="-1.469561"/>
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                              x3="-0.555171"
                              y3="3.375586"
                              z3="-1.532165"/>
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                              x3="-0.441259"
                              y3="3.44324"
                              z3="-2.616481"/>
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                              x3="0.398558"
                              y3="1.018608"
                              z3="2.580167"/>
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                              x3="0.442512"
                              y3="1.813787"
                              z3="3.345338"/>
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                              x3="0.999719"
                              y3="0.17393"
                              z3="2.944793"/>
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                              id="a18"
                              x3="-0.652878"
                              y3="0.695318"
                              z3="2.497083"/>
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                              id="a19"
                              x3="2.328648"
                              y3="1.828501"
                              z3="1.405713"/>
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                              id="a20"
                              x3="2.700777"
                              y3="2.233125"
                              z3="0.458569"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.933109"
                              y3="0.95262"
                              z3="1.682202"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.452557"
                              y3="2.603952"
                              z3="2.181108"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.300027"
                              y3="0.21389"
                              z3="-0.465326"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.455483"
                              y3="-2.415832"
                              z3="1.146169"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.945733"
                              y3="-2.118138"
                              z3="1.16318"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.155766"
                              y3="-2.013473"
                              z3="-0.135585"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.670602"
                              y3="-2.782723"
                              z3="0.00087"/>
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                              id="a28"
                              x3="1.985243"
                              y3="-2.43185"
                              z3="-1.312069"/>
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                              id="a29"
                              x3="0.501906"
                              y3="-2.743002"
                              z3="-1.244258"/>
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                              id="a30"
                              x3="-1.620675"
                              y3="-2.242726"
                              z3="-0.142829"/>
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                              y3="-1.879299"
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                              y3="-3.493357"
                              z3="1.318577"/>
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                              x3="2.090028"
                              y3="-1.023599"
                              z3="1.103575"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.363736"
                              y3="-2.436988"
                              z3="2.130202"/>
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                              y3="-2.483312"
                              z3="-0.014817"/>
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                              id="a36"
                              x3="2.657921"
                              y3="-3.87752"
                              z3="0.138675"/>
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                              y3="-1.359841"
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                              y3="-2.987419"
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                              x3="-1.970888"
                              y3="-2.09117"
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                              y3="-1.306618"
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                              y3="-0.452647"
                              z3="-2.062291"/>
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                              x3="-2.214027"
                              y3="0.311383"
                              z3="-2.532877"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.108966"
                              y3="-1.024773"
                              z3="-2.87937"/>
                        <atom elementType="C"
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                              x3="-3.299214"
                              y3="-0.357878"
                              z3="-0.272825"/>
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                              id="a49"
                              x3="-3.904275"
                              y3="-0.880466"
                              z3="0.483282"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.69804"
                              y3="0.401321"
                              z3="0.287698"/>
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                              id="a51"
                              x3="-3.971736"
                              y3="0.226858"
                              z3="-0.916105"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.915744"
                              y3="1.449417"
                              z3="1.29031"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.13745"
                              y3="1.514421"
                              z3="-1.508664"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.146872"
                              y3="1.317426"
                              z3="-1.130806"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.914187"
                              y3="1.449637"
                              z3="1.289995"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.139443"
                              y3="1.513024"
                              z3="-1.507645"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.148783"
                              y3="1.317395"
                              z3="-1.12876"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.107047"
                              y3="1.568365"
                              z3="-2.600561"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.320374"
                              y3="2.505283"
                              z3="-0.827593"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.11152"
                              y3="2.414225"
                              z3="0.586749"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.872869"
                              y3="3.192005"
                              z3="1.224107"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.998535"
                              y3="3.136487"
                              z3="2.305967"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.678833"
                              y3="4.046069"
                              z3="0.487128"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.437475"
                              y3="4.64777"
                              z3="0.991011"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.509717"
                              y3="4.133681"
                              z3="-0.899996"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.144712"
                              y3="4.802306"
                              z3="-1.485184"/>
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                              id="a13"
                              x3="-0.544432"
                              y3="3.374142"
                              z3="-1.537683"/>
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                              id="a14"
                              x3="-0.425267"
                              y3="3.439705"
                              z3="-2.62156"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.389503"
                              y3="1.02131"
                              z3="2.581192"/>
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                              id="a16"
                              x3="0.43033"
                              y3="1.816665"
                              z3="3.346351"/>
                        <atom elementType="H"
                              id="a17"
                              x3="0.989132"
                              y3="0.176648"
                              z3="2.948496"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.661652"
                              y3="0.698119"
                              z3="2.493908"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.324487"
                              y3="1.830981"
                              z3="1.413658"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.700208"
                              y3="2.234204"
                              z3="0.467328"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.927974"
                              y3="0.955608"
                              z3="1.693884"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.445221"
                              y3="2.60764"
                              z3="2.188348"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.292672"
                              y3="0.21043"
                              z3="-0.462702"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.458073"
                              y3="-2.420904"
                              z3="1.143356"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.947718"
                              y3="-2.119915"
                              z3="1.158105"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156185"
                              y3="-2.017106"
                              z3="-0.13648"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.671669"
                              y3="-2.780426"
                              z3="-0.007124"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.983109"
                              y3="-2.428403"
                              z3="-1.318097"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.500428"
                              y3="-2.742636"
                              z3="-1.248355"/>
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                              id="a30"
                              x3="-1.620795"
                              y3="-2.247773"
                              z3="-0.141906"/>
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                              x3="-0.056479"
                              y3="-1.886836"
                              z3="1.959191"/>
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                              id="a32"
                              x3="0.274086"
                              y3="-3.499082"
                              z3="1.314186"/>
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                              id="a33"
                              x3="2.089738"
                              y3="-1.0248"
                              z3="1.100996"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.368427"
                              y3="-2.439891"
                              z3="2.123569"/>
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                              id="a35"
                              x3="3.729478"
                              y3="-2.478756"
                              z3="-0.024306"/>
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                              id="a36"
                              x3="2.661565"
                              y3="-3.875518"
                              z3="0.128494"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.122033"
                              y3="-1.35558"
                              z3="-1.550548"/>
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                              id="a38"
                              x3="2.425335"
                              y3="-2.981147"
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                              id="a39"
                              x3="-0.008335"
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                              id="a40"
                              x3="0.347097"
                              y3="-3.826847"
                              z3="-1.0826"/>
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                              id="a41"
                              x3="-1.804874"
                              y3="-3.312648"
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                              id="a42"
                              x3="-1.969027"
                              y3="-2.101631"
                              z3="0.894002"/>
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                              id="a43"
                              x3="-2.436136"
                              y3="-1.307638"
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                              id="a44"
                              x3="-3.113931"
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                              x3="-1.579199"
                              y3="-0.446099"
                              z3="-2.053575"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.221311"
                              y3="0.319323"
                              z3="-2.519237"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.11567"
                              y3="-1.013838"
                              z3="-2.874711"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.301046"
                              y3="-0.364293"
                              z3="-0.258163"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.903851"
                              y3="-0.891334"
                              z3="0.496679"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.698168"
                              y3="0.392068"
                              z3="0.303853"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.975792"
                              y3="0.223009"
                              z3="-0.896774"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9142,1.4496,1.29;1.1394,1.513,-1.5076;2.1488,1.3174,-1.1288;1.107,1.5684,-2.6006;.3204,2.5053,-.8276;.1115,2.4142,.5867;-.8729,3.192,1.2241;-.9985,3.1365,2.306;-1.6788,4.0461,.4871;-2.4375,4.6478,.991;-1.5097,4.1337,-.9;-2.1447,4.8023,-1.4852;-.5444,3.3741,-1.5377;-.4253,3.4397,-2.6216;.3895,1.0213,2.5812;.4303,1.8167,3.3464;.9891,.1766,2.9485;-.6617,.6981,2.4939;2.3245,1.831,1.4137;2.7002,2.2342,.4673;2.928,.9556,1.6939;2.4452,2.6076,2.1883;-.2927,.2104,-.4627;.4581,-2.4209,1.1434;1.9477,-2.1199,1.1581;-.1562,-2.0171,-.1365;2.6717,-2.7804,-.0071;1.9831,-2.4284,-1.3181;.5004,-2.7426,-1.2484;-1.6208,-2.2478,-.1419;-.0565,-1.8868,1.9592;.2741,-3.4991,1.3142;2.0897,-1.0248,1.101;2.3684,-2.4399,2.1236;3.7295,-2.4788,-.0243;2.6616,-3.8755,.1285;2.122,-1.3556,-1.5505;2.4253,-2.9811,-2.1603;-.0083,-2.4829,-2.1836;.3471,-3.8268,-1.0826;-1.8049,-3.3126,-.3656;-1.969,-2.1016,.894;-2.4361,-1.3076,-1.0975;-3.1139,-1.9801,-1.6499;-1.5792,-.4461,-2.0536;-2.2213,.3193,-2.5192;-1.1157,-1.0138,-2.8747;-3.301,-.3643,-.2582;-3.9039,-.8913,.4967;-2.6982,.3921,.3039;-3.9758,.223,-.8968;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.913475"
                              y3="1.44784"
                              z3="1.287075"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.13678"
                              y3="1.513589"
                              z3="-1.511048"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.146341"
                              y3="1.317936"
                              z3="-1.132795"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.911194"
                              y3="1.447548"
                              z3="1.287421"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.139546"
                              y3="1.512517"
                              z3="-1.510522"/>
                        <atom elementType="H"
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                              x3="2.148875"
                              y3="1.317932"
                              z3="-1.131016"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.107902"
                              y3="1.56841"
                              z3="-2.603429"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.319081"
                              y3="2.503696"
                              z3="-0.830702"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.109131"
                              y3="2.412222"
                              z3="0.583422"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.875447"
                              y3="3.190148"
                              z3="1.220377"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.001635"
                              y3="3.134526"
                              z3="2.302167"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.680962"
                              y3="4.04429"
                              z3="0.483125"/>
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                              id="a10"
                              x3="-2.439745"
                              y3="4.646093"
                              z3="0.986672"/>
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                              x3="-1.511311"
                              y3="4.13177"
                              z3="-0.903973"/>
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                              id="a12"
                              x3="-2.14606"
                              y3="4.800357"
                              z3="-1.489476"/>
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                              x3="-0.545631"
                              y3="3.372389"
                              z3="-1.541176"/>
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                              x3="-0.425793"
                              y3="3.438138"
                              z3="-2.624968"/>
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                              x3="0.385078"
                              y3="1.019078"
                              z3="2.578046"/>
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                              x3="0.425186"
                              y3="1.814394"
                              z3="3.343271"/>
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                              x3="0.984291"
                              y3="0.174383"
                              z3="2.945944"/>
                        <atom elementType="H"
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                              x3="-0.665959"
                              y3="0.695942"
                              z3="2.489564"/>
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                              x3="2.321258"
                              y3="1.82923"
                              z3="1.412872"/>
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                              id="a20"
                              x3="2.698046"
                              y3="2.23264"
                              z3="0.467046"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.924623"
                              y3="0.953988"
                              z3="1.693782"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.440808"
                              y3="2.605838"
                              z3="2.187792"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.291337"
                              y3="0.207614"
                              z3="-0.466514"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.455591"
                              y3="-2.424661"
                              z3="1.142389"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.944808"
                              y3="-2.121815"
                              z3="1.16157"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156148"
                              y3="-2.019069"
                              z3="-0.138104"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.672721"
                              y3="-2.778827"
                              z3="-0.003141"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.987355"
                              y3="-2.42407"
                              z3="-1.315038"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.504884"
                              y3="-2.740363"
                              z3="-1.250304"/>
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                              id="a30"
                              x3="-1.620783"
                              y3="-2.253532"
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                              y3="-1.892855"
                              z3="1.958008"/>
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                              x3="0.272553"
                              y3="-3.503412"
                              z3="1.310595"/>
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                              x3="2.085637"
                              y3="-1.02643"
                              z3="1.106927"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.363372"
                              y3="-2.443154"
                              z3="2.127512"/>
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                              x3="3.730271"
                              y3="-2.476067"
                              z3="-0.016649"/>
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                              id="a36"
                              x3="2.663303"
                              y3="-3.874266"
                              z3="0.129681"/>
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                              y3="-1.350484"
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                              id="a42"
                              x3="-1.971783"
                              y3="-2.123392"
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                              y3="-0.448463"
                              z3="-2.05595"/>
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                              id="a46"
                              x3="-2.223234"
                              y3="0.3187"
                              z3="-2.519867"/>
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                              id="a47"
                              x3="-1.125755"
                              y3="-1.020877"
                              z3="-2.877906"/>
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                              id="a48"
                              x3="-3.287706"
                              y3="-0.352187"
                              z3="-0.242769"/>
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                              id="a49"
                              x3="-3.888241"
                              y3="-0.874273"
                              z3="0.517251"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.674896"
                              y3="0.399436"
                              z3="0.315513"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.963057"
                              y3="0.242053"
                              z3="-0.874296"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.91076"
                              y3="1.445586"
                              z3="1.284157"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.136322"
                              y3="1.513427"
                              z3="-1.514263"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.145901"
                              y3="1.318631"
                              z3="-1.13558"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.90927"
                              y3="1.445663"
                              z3="1.283472"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.137951"
                              y3="1.512375"
                              z3="-1.513716"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.147526"
                              y3="1.31901"
                              z3="-1.134205"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.106356"
                              y3="1.568913"
                              z3="-2.606584"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.316335"
                              y3="2.502106"
                              z3="-0.833495"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.106506"
                              y3="2.410141"
                              z3="0.580277"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.877881"
                              y3="3.188117"
                              z3="1.217606"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-1.003637"
                              y3="3.132442"
                              z3="2.299438"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.683806"
                              y3="4.042112"
                              z3="0.480783"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.442405"
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                              z3="0.984636"/>
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                              y3="4.129371"
                              z3="-0.906405"/>
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                              id="a12"
                              x3="-2.149995"
                              y3="4.79771"
                              z3="-1.491764"/>
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                              x3="-0.549076"
                              y3="3.370359"
                              z3="-1.543769"/>
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                              x3="-0.429376"
                              y3="3.43627"
                              z3="-2.627566"/>
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                              x3="0.383576"
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                              z3="2.574226"/>
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                              x3="0.423805"
                              y3="1.812158"
                              z3="3.339461"/>
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                              id="a17"
                              x3="0.983071"
                              y3="0.172295"
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                              id="a18"
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                              y3="0.693522"
                              z3="2.485944"/>
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                              id="a19"
                              x3="2.319158"
                              y3="1.828151"
                              z3="1.408673"/>
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                              id="a20"
                              x3="2.695429"
                              y3="2.232191"
                              z3="0.462915"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.923155"
                              y3="0.953167"
                              z3="1.689055"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.438431"
                              y3="2.604507"
                              z3="2.183883"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.2910"
                              y3="0.204576"
                              z3="-0.470324"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.451089"
                              y3="-2.429179"
                              z3="1.141931"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.939881"
                              y3="-2.124729"
                              z3="1.167256"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156868"
                              y3="-2.021387"
                              z3="-0.139692"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.672902"
                              y3="-2.777686"
                              z3="0.003518"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.992121"
                              y3="-2.419382"
                              z3="-1.309761"/>
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                              id="a29"
                              x3="0.509831"
                              y3="-2.73786"
                              z3="-1.25183"/>
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                              id="a30"
                              x3="-1.621215"
                              y3="-2.259679"
                              z3="-0.156819"/>
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                              y3="-1.899765"
                              z3="1.956933"/>
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                              id="a32"
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                              y3="-3.508519"
                              z3="1.307057"/>
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                              id="a33"
                              x3="2.079729"
                              y3="-1.029085"
                              z3="1.115856"/>
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                              id="a34"
                              x3="2.355211"
                              y3="-2.448034"
                              z3="2.133934"/>
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                              id="a35"
                              x3="3.730218"
                              y3="-2.473929"
                              z3="-0.005044"/>
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                              x3="2.663946"
                              y3="-3.873537"
                              z3="0.132901"/>
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                              id="a37"
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                              y3="-1.34486"
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                              id="a40"
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                              y3="-3.823588"
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                              x3="-1.796402"
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                              id="a42"
                              x3="-1.975899"
                              y3="-2.146357"
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                              y3="-1.297745"
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                              y3="-0.449732"
                              z3="-2.059945"/>
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                              id="a46"
                              x3="-2.223338"
                              y3="0.319337"
                              z3="-2.522479"/>
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                              id="a47"
                              x3="-1.134144"
                              y3="-1.026787"
                              z3="-2.882466"/>
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                              id="a48"
                              x3="-3.272396"
                              y3="-0.340009"
                              z3="-0.228284"/>
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                              id="a49"
                              x3="-3.870611"
                              y3="-0.857528"
                              z3="0.536626"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.65007"
                              y3="0.40681"
                              z3="0.326567"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.948095"
                              y3="0.26125"
                              z3="-0.852767"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.910225"
                              y3="1.443618"
                              z3="1.279706"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.133044"
                              y3="1.513854"
                              z3="-1.518114"/>
                        <atom elementType="H"
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                              x3="2.142984"
                              y3="1.319583"
                              z3="-1.140141"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.913676"
                              y3="1.439556"
                              z3="1.271772"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.121409"
                              y3="1.517614"
                              z3="-1.527546"/>
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                              id="a3"
                              x3="2.132198"
                              y3="1.320623"
                              z3="-1.153536"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.083431"
                              y3="1.577498"
                              z3="-2.619883"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.302897"
                              y3="2.502066"
                              z3="-0.838069"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103926"
                              y3="2.40458"
                              z3="0.577186"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.876951"
                              y3="3.178866"
                              z3="1.224735"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.993419"
                              y3="3.120154"
                              z3="2.30743"/>
                        <atom elementType="C"
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                              x3="-1.691413"
                              y3="4.032495"
                              z3="0.497116"/>
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                              x3="-2.447111"
                              y3="4.631181"
                              z3="1.008935"/>
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                              x3="-1.534889"
                              y3="4.123088"
                              z3="-0.891445"/>
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                              id="a12"
                              x3="-2.177118"
                              y3="4.790769"
                              z3="-1.46981"/>
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                              x3="-0.572046"
                              y3="3.368962"
                              z3="-1.538838"/>
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                              x3="-0.461426"
                              y3="3.438242"
                              z3="-2.623398"/>
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                              x3="0.398488"
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                              z3="2.566181"/>
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                              y3="1.803991"
                              z3="3.331492"/>
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                              y3="0.165007"
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                              id="a18"
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                              y3="0.684542"
                              z3="2.485618"/>
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                              x3="2.324031"
                              y3="1.823423"
                              z3="1.387385"/>
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                              id="a20"
                              x3="2.692731"
                              y3="2.230791"
                              z3="0.440088"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.931133"
                              y3="0.948263"
                              z3="1.660437"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.448374"
                              y3="2.597515"
                              z3="2.164057"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.303096"
                              y3="0.205114"
                              z3="-0.480138"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.438584"
                              y3="-2.428714"
                              z3="1.14616"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.927582"
                              y3="-2.127176"
                              z3="1.186214"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157612"
                              y3="-2.018883"
                              z3="-0.140432"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.670962"
                              y3="-2.779646"
                              z3="0.028936"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.003951"
                              y3="-2.416136"
                              z3="-1.289861"/>
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                              id="a29"
                              x3="0.520854"
                              y3="-2.732815"
                              z3="-1.247533"/>
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                              id="a30"
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                              y3="-2.26162"
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                              y3="-1.899694"
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                              y3="-3.508068"
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                              x3="2.069788"
                              y3="-1.032035"
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                        <atom elementType="H"
                              id="a34"
                              x3="2.332539"
                              y3="-2.452466"
                              z3="2.15663"/>
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                              x3="3.729011"
                              y3="-2.478334"
                              z3="0.03181"/>
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                              id="a36"
                              x3="2.658105"
                              y3="-3.875799"
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                              y3="-1.341273"
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                              x3="-1.986527"
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                              y3="-0.460522"
                              z3="-2.08018"/>
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                              x3="-2.213289"
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                              z3="-2.548072"/>
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                              x3="-1.137308"
                              y3="-1.051365"
                              z3="-2.897102"/>
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                              x3="-3.247796"
                              y3="-0.312239"
                              z3="-0.229303"/>
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                              id="a49"
                              x3="-3.845468"
                              y3="-0.816651"
                              z3="0.54461"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.614863"
                              y3="0.432121"
                              z3="0.318533"/>
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                              id="a51"
                              x3="-3.921063"
                              y3="0.295243"
                              z3="-0.850395"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.915888"
                              y3="1.437583"
                              z3="1.267765"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.114952"
                              y3="1.519855"
                              z3="-1.532641"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.126229"
                              y3="1.321119"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.92165"
                              y3="1.434296"
                              z3="1.260653"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101503"
                              y3="1.525052"
                              z3="-1.543094"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113919"
                              y3="1.322058"
                              z3="-1.177273"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.05427"
                              y3="1.588614"
                              z3="-2.634685"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.288992"
                              y3="2.504531"
                              z3="-0.841474"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.104566"
                              y3="2.400548"
                              z3="0.576162"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.871294"
                              y3="3.170303"
                              z3="1.23688"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.975805"
                              y3="3.107759"
                              z3="2.32056"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.696229"
                              y3="4.023912"
                              z3="0.521204"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.447827"
                              y3="4.618831"
                              z3="1.043332"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.555673"
                              y3="4.118994"
                              z3="-0.868915"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.206599"
                              y3="4.78625"
                              z3="-1.437992"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.597455"
                              y3="3.370441"
                              z3="-1.529518"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.499015"
                              y3="3.443855"
                              z3="-2.61499"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.419115"
                              y3="1.003106"
                              z3="2.559753"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.471414"
                              y3="1.798051"
                              z3="3.324582"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.025887"
                              y3="0.159375"
                              z3="2.916673"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.632472"
                              y3="0.678049"
                              z3="2.488964"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.333109"
                              y3="1.817696"
                              z3="1.364108"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.692977"
                              y3="2.228197"
                              z3="0.414788"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.942596"
                              y3="0.941479"
                              z3="1.628327"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.465077"
                              y3="2.589108"
                              z3="2.142175"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.318171"
                              y3="0.209842"
                              z3="-0.48831"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.426896"
                              y3="-2.423587"
                              z3="1.152218"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.916608"
                              y3="-2.127888"
                              z3="1.204974"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.158107"
                              y3="-2.012966"
                              z3="-0.139359"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667824"
                              y3="-2.783492"
                              z3="0.054714"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.013834"
                              y3="-2.416217"
                              z3="-1.269411"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.529605"
                              y3="-2.728369"
                              z3="-1.240184"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622321"
                              y3="-2.25787"
                              z3="-0.183308"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.104965"
                              y3="-1.892714"
                              z3="1.958817"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.236839"
                              y3="-3.502366"
                              z3="1.312573"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.063232"
                              y3="-1.033693"
                              z3="1.155049"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.311466"
                              y3="-2.454247"
                              z3="2.1792"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.727035"
                              y3="-2.486526"
                              z3="0.067322"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.649279"
                              y3="-3.879661"
                              z3="0.180412"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.161433"
                              y3="-1.341723"
                              z3="-1.487837"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.474819"
                              y3="-2.961993"
                              z3="-2.106112"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.046278"
                              y3="-2.460055"
                              z3="-2.18618"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.372236"
                              y3="-3.814008"
                              z3="-1.087904"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.786122"
                              y3="-3.310469"
                              z3="-0.470229"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.995736"
                              y3="-2.170692"
                              z3="0.849888"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.430765"
                              y3="-1.28195"
                              z3="-1.106562"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.157218"
                              y3="-1.932517"
                              z3="-1.622325"/>
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                              id="a45"
                              x3="-1.570318"
                              y3="-0.471902"
                              z3="-2.09893"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.202268"
                              y3="0.296204"
                              z3="-2.574586"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.13219"
                              y3="-1.073369"
                              z3="-2.908754"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.233939"
                              y3="-0.294171"
                              z3="-0.2481"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.8334"
                              y3="-0.78946"
                              z3="0.530231"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.600332"
                              y3="0.4532"
                              z3="0.295996"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.904236"
                              y3="0.312153"
                              z3="-0.873524"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9216,1.4343,1.2607;1.1015,1.5251,-1.5431;2.1139,1.3221,-1.1773;1.0543,1.5886,-2.6347;.289,2.5045,-.8415;.1046,2.4005,.5762;-.8713,3.1703,1.2369;-.9758,3.1078,2.3206;-1.6962,4.0239,.5212;-2.4478,4.6188,1.0433;-1.5557,4.119,-.8689;-2.2066,4.7862,-1.438;-.5975,3.3704,-1.5295;-.499,3.4439,-2.615;.4191,1.0031,2.5598;.4714,1.7981,3.3246;1.0259,.1594,2.9167;-.6325,.678,2.489;2.3331,1.8177,1.3641;2.693,2.2282,.4148;2.9426,.9415,1.6283;2.4651,2.5891,2.1422;-.3182,.2098,-.4883;.4269,-2.4236,1.1522;1.9166,-2.1279,1.205;-.1581,-2.013,-.1394;2.6678,-2.7835,.0547;2.0138,-2.4162,-1.2694;.5296,-2.7284,-1.2402;-1.6223,-2.2579,-.1833;-.105,-1.8927,1.9588;.2368,-3.5024,1.3126;2.0632,-1.0337,1.155;2.3115,-2.4542,2.1792;3.727,-2.4865,.0673;2.6493,-3.8797,.1804;2.1614,-1.3417,-1.4878;2.4748,-2.962,-2.1061;.0463,-2.4601,-2.1862;.3722,-3.814,-1.0879;-1.7861,-3.3105,-.4702;-1.9957,-2.1707,.8499;-2.4308,-1.2819,-1.1066;-3.1572,-1.9325,-1.6223;-1.5703,-.4719,-2.0989;-2.2023,.2962,-2.5746;-1.1322,-1.0734,-2.9088;-3.2339,-.2942,-.2481;-3.8334,-.7895,.5302;-2.6003,.4532,.296;-3.9042,.3122,-.8735;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.919724"
                              y3="1.43579"
                              z3="1.264902"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.10682"
                              y3="1.523134"
                              z3="-1.538393"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.118596"
                              y3="1.320781"
                              z3="-1.170357"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.919264"
                              y3="1.433832"
                              z3="1.261413"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.103174"
                              y3="1.524534"
                              z3="-1.543118"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.11531"
                              y3="1.321693"
                              z3="-1.176396"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057014"
                              y3="1.588127"
                              z3="-2.634767"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.290074"
                              y3="2.504295"
                              z3="-0.842404"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.103877"
                              y3="2.400471"
                              z3="0.575178"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.872303"
                              y3="3.170785"
                              z3="1.234732"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.97814"
                              y3="3.108314"
                              z3="2.318287"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.695872"
                              y3="4.024841"
                              z3="0.518031"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.447747"
                              y3="4.620214"
                              z3="1.039243"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.553652"
                              y3="4.119774"
                              z3="-0.871951"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.203557"
                              y3="4.787371"
                              z3="-1.441794"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.595113"
                              y3="3.370654"
                              z3="-1.531464"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.495416"
                              y3="3.443987"
                              z3="-2.616825"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.414253"
                              y3="1.003212"
                              z3="2.559761"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.465714"
                              y3="1.798291"
                              z3="3.324505"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.019971"
                              y3="0.159228"
                              z3="2.917888"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.63739"
                              y3="0.678734"
                              z3="2.487241"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.330771"
                              y3="1.816401"
                              z3="1.367422"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.692745"
                              y3="2.226187"
                              z3="0.418592"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.939199"
                              y3="0.939954"
                              z3="1.633293"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.461686"
                              y3="2.588134"
                              z3="2.145347"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.3170"
                              y3="0.209418"
                              z3="-0.48919"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.428281"
                              y3="-2.424208"
                              z3="1.151318"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.917912"
                              y3="-2.128023"
                              z3="1.203348"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15759"
                              y3="-2.013365"
                              z3="-0.139783"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.668708"
                              y3="-2.783002"
                              z3="0.052459"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.013872"
                              y3="-2.415545"
                              z3="-1.271196"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.529743"
                              y3="-2.728159"
                              z3="-1.241268"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621728"
                              y3="-2.258698"
                              z3="-0.182952"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.103299"
                              y3="-1.893758"
                              z3="1.958372"/>
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                              id="a32"
                              x3="0.238669"
                              y3="-3.503104"
                              z3="1.3114"/>
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                              id="a33"
                              x3="2.06413"
                              y3="-1.033752"
                              z3="1.153731"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.31344"
                              y3="-2.454543"
                              z3="2.177248"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.727829"
                              y3="-2.485695"
                              z3="0.064565"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.65059"
                              y3="-3.879217"
                              z3="0.177822"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.1611"
                              y3="-1.34095"
                              z3="-1.489425"/>
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                              id="a38"
                              x3="2.47455"
                              y3="-2.960937"
                              z3="-2.108317"/>
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                              id="a39"
                              x3="0.045805"
                              y3="-2.45961"
                              z3="-2.186899"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.372791"
                              y3="-3.813904"
                              z3="-1.089345"/>
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                              id="a41"
                              x3="-1.785462"
                              y3="-3.310718"
                              z3="-0.471983"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.994433"
                              y3="-2.173638"
                              z3="0.850655"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.431101"
                              y3="-1.281464"
                              z3="-1.103641"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.158971"
                              y3="-1.931716"
                              z3="-1.617845"/>
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                              x3="-1.573087"
                              y3="-0.472237"
                              z3="-2.096964"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.205809"
                              y3="0.295984"
                              z3="-2.571412"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.136692"
                              y3="-1.073741"
                              z3="-2.907721"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.23057"
                              y3="-0.293298"
                              z3="-0.243445"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.828785"
                              y3="-0.788391"
                              z3="0.53597"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.595232"
                              y3="0.453347"
                              z3="0.29961"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.901525"
                              y3="0.313889"
                              z3="-0.867331"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9193,1.4338,1.2614;1.1032,1.5245,-1.5431;2.1153,1.3217,-1.1764;1.057,1.5881,-2.6348;.2901,2.5043,-.8424;.1039,2.4005,.5752;-.8723,3.1708,1.2347;-.9781,3.1083,2.3183;-1.6959,4.0248,.518;-2.4477,4.6202,1.0392;-1.5537,4.1198,-.872;-2.2036,4.7874,-1.4418;-.5951,3.3707,-1.5315;-.4954,3.444,-2.6168;.4143,1.0032,2.5598;.4657,1.7983,3.3245;1.02,.1592,2.9179;-.6374,.6787,2.4872;2.3308,1.8164,1.3674;2.6927,2.2262,.4186;2.9392,.94,1.6333;2.4617,2.5881,2.1453;-.317,.2094,-.4892;.4283,-2.4242,1.1513;1.9179,-2.128,1.2033;-.1576,-2.0134,-.1398;2.6687,-2.783,.0525;2.0139,-2.4155,-1.2712;.5297,-2.7282,-1.2413;-1.6217,-2.2587,-.183;-.1033,-1.8938,1.9584;.2387,-3.5031,1.3114;2.0641,-1.0338,1.1537;2.3134,-2.4545,2.1772;3.7278,-2.4857,.0646;2.6506,-3.8792,.1778;2.1611,-1.341,-1.4894;2.4745,-2.9609,-2.1083;.0458,-2.4596,-2.1869;.3728,-3.8139,-1.0893;-1.7855,-3.3107,-.472;-1.9944,-2.1736,.8507;-2.4311,-1.2815,-1.1036;-3.159,-1.9317,-1.6178;-1.5731,-.4722,-2.097;-2.2058,.296,-2.5714;-1.1367,-1.0737,-2.9077;-3.2306,-.2933,-.2434;-3.8288,-.7884,.536;-2.5952,.4533,.2996;-3.9015,.3139,-.8673;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.921797"
                              y3="1.432126"
                              z3="1.257855"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.096527"
                              y3="1.527212"
                              z3="-1.548259"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.109195"
                              y3="1.322278"
                              z3="-1.184348"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.926637"
                              y3="1.431688"
                              z3="1.256216"/>
                        <atom elementType="C"
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                              x3="1.089107"
                              y3="1.531177"
                              z3="-1.55124"/>
                        <atom elementType="H"
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                              x3="2.1023"
                              y3="1.323019"
                              z3="-1.190874"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.035832"
                              y3="1.597388"
                              z3="-2.642274"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.281084"
                              y3="2.507738"
                              z3="-0.841503"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105723"
                              y3="2.39913"
                              z3="0.577839"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.867022"
                              y3="3.165534"
                              z3="1.247079"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.96416"
                              y3="3.100058"
                              z3="2.331257"/>
                        <atom elementType="C"
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                              x3="-1.698425"
                              y3="4.019445"
                              z3="0.539245"/>
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                              id="a10"
                              x3="-2.447504"
                              y3="4.611633"
                              z3="1.068044"/>
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                              z3="-0.851711"/>
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                              id="a12"
                              x3="-2.224059"
                              y3="4.785342"
                              z3="-1.414578"/>
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                              x3="-0.612465"
                              y3="3.373398"
                              z3="-1.521011"/>
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                              x3="-0.521782"
                              y3="3.449922"
                              z3="-2.606951"/>
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                              x3="0.431767"
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                              z3="3.322579"/>
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                              x3="1.040473"
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                              x3="-0.620198"
                              y3="0.675422"
                              z3="2.493447"/>
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                              x3="2.338933"
                              y3="1.814101"
                              z3="1.352344"/>
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                              x3="2.693699"
                              y3="2.226297"
                              z3="0.401855"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.949361"
                              y3="0.936962"
                              z3="1.611239"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.475879"
                              y3="2.583843"
                              z3="2.131194"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.328071"
                              y3="0.215149"
                              z3="-0.491542"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.423542"
                              y3="-2.41651"
                              z3="1.15661"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.914232"
                              y3="-2.126485"
                              z3="1.212289"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157291"
                              y3="-2.007527"
                              z3="-0.137414"/>
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                              id="a27"
                              x3="2.666088"
                              y3="-2.787869"
                              z3="0.065833"/>
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                              id="a28"
                              x3="2.016626"
                              y3="-2.42136"
                              z3="-1.260669"/>
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                              id="a29"
                              x3="0.531471"
                              y3="-2.728696"
                              z3="-1.233912"/>
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                              x3="-1.62171"
                              y3="-2.25052"
                              z3="-0.183431"/>
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                              z3="1.960741"/>
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                              y3="-3.494243"
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                              x3="2.06489"
                              y3="-1.033197"
                              z3="1.159238"/>
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                              id="a34"
                              x3="2.305198"
                              y3="-2.451736"
                              z3="2.188467"/>
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                              id="a35"
                              x3="3.726317"
                              y3="-2.494642"
                              z3="0.080524"/>
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                              id="a36"
                              x3="2.643292"
                              y3="-3.883667"
                              z3="0.194084"/>
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                              y3="-2.970882"
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                              y3="-2.462894"
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                              y3="-2.153748"
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                              id="a46"
                              x3="-2.192691"
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                              z3="-2.591337"/>
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                              x3="-1.121736"
                              y3="-1.085885"
                              z3="-2.913609"/>
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                              x3="-3.232656"
                              y3="-0.28798"
                              z3="-0.271439"/>
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                              id="a49"
                              x3="-3.835724"
                              y3="-0.778682"
                              z3="0.506999"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.604435"
                              y3="0.464733"
                              z3="0.271942"/>
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                              id="a51"
                              x3="-3.899976"
                              y3="0.312916"
                              z3="-0.905214"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.928895"
                              y3="1.43029"
                              z3="1.25347"/>
                        <atom elementType="C"
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                              x3="1.083153"
                              y3="1.53418"
                              z3="-1.555626"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.096808"
                              y3="1.323995"
                              z3="-1.197911"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.931023"
                              y3="1.432296"
                              z3="1.258096"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.085204"
                              y3="1.535928"
                              z3="-1.549923"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.098417"
                              y3="1.324668"
                              z3="-1.191644"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.029651"
                              y3="1.603699"
                              z3="-2.640696"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.27905"
                              y3="2.51097"
                              z3="-0.836538"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.107354"
                              y3="2.399658"
                              z3="0.583299"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.86535"
                              y3="3.162979"
                              z3="1.256114"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.959769"
                              y3="3.095532"
                              z3="2.340411"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.700223"
                              y3="4.016471"
                              z3="0.55173"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.44922"
                              y3="4.606201"
                              z3="1.083379"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.57298"
                              y3="4.117873"
                              z3="-0.839355"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.232008"
                              y3="4.784767"
                              z3="-1.399475"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.617872"
                              y3="3.376185"
                              z3="-1.512313"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.530115"
                              y3="3.454705"
                              z3="-2.598356"/>
                        <atom elementType="C"
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                              x3="0.441003"
                              y3="1.000117"
                              z3="2.561505"/>
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                              x3="0.499885"
                              y3="1.794948"
                              z3="3.325977"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.051623"
                              y3="0.15681"
                              z3="2.912511"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.610906"
                              y3="0.674299"
                              z3="2.500283"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.3434"
                              y3="1.815603"
                              z3="1.349921"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.694781"
                              y3="2.229098"
                              z3="0.39875"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.955256"
                              y3="0.938593"
                              z3="1.605818"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.482415"
                              y3="2.584577"
                              z3="2.129162"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.332271"
                              y3="0.219902"
                              z3="-0.489747"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.426885"
                              y3="-2.407705"
                              z3="1.159591"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.918705"
                              y3="-2.122336"
                              z3="1.20894"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156304"
                              y3="-2.003304"
                              z3="-0.134785"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.664714"
                              y3="-2.792421"
                              z3="0.063664"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.011642"
                              y3="-2.432182"
                              z3="-1.262831"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.525718"
                              y3="-2.734649"
                              z3="-1.22849"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621405"
                              y3="-2.239496"
                              z3="-0.174026"/>
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                              x3="-0.100495"
                              y3="-1.8673"
                              z3="1.962744"/>
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                              id="a32"
                              x3="0.229499"
                              y3="-3.483947"
                              z3="1.328178"/>
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                              id="a33"
                              x3="2.072473"
                              y3="-1.02985"
                              z3="1.149467"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.311824"
                              y3="-2.443698"
                              z3="2.185553"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725763"
                              y3="-2.501948"
                              z3="0.072999"/>
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                              id="a36"
                              x3="2.63948"
                              y3="-3.887377"
                              z3="0.198509"/>
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                              id="a37"
                              x3="2.165015"
                              y3="-1.360634"
                              z3="-1.490681"/>
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                              id="a38"
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                              y3="-2.98857"
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                              id="a39"
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                              y3="-2.474805"
                              z3="-2.176884"/>
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                              id="a40"
                              x3="0.36212"
                              y3="-3.817512"
                              z3="-1.063085"/>
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                              id="a41"
                              x3="-1.794163"
                              y3="-3.299257"
                              z3="-0.427929"/>
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                              id="a42"
                              x3="-1.994842"
                              y3="-2.117755"
                              z3="0.856003"/>
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                              x3="-2.42093"
                              y3="-1.285002"
                              z3="-1.12846"/>
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                              id="a44"
                              x3="-3.132196"
                              y3="-1.948016"
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                              x3="-1.552499"
                              y3="-0.482752"
                              z3="-2.113685"/>
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                              id="a46"
                              x3="-2.180875"
                              y3="0.280608"
                              z3="-2.60172"/>
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                              id="a47"
                              x3="-1.102953"
                              y3="-1.087681"
                              z3="-2.9141"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.245458"
                              y3="-0.292506"
                              z3="-0.299438"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.854224"
                              y3="-0.782447"
                              z3="0.475069"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.627462"
                              y3="0.467176"
                              z3="0.245766"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.909402"
                              y3="0.299487"
                              z3="-0.944987"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.932843"
                              y3="1.433361"
                              z3="1.259614"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.084945"
                              y3="1.536999"
                              z3="-1.547916"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.098174"
                              y3="1.325282"
                              z3="-1.190007"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.930446"
                              y3="1.437009"
                              z3="1.267591"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.095541"
                              y3="1.532442"
                              z3="-1.538567"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.107799"
                              y3="1.322649"
                              z3="-1.176587"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.043945"
                              y3="1.597472"
                              z3="-2.629786"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.288097"
                              y3="2.511521"
                              z3="-0.831152"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.110177"
                              y3="2.403894"
                              z3="0.587952"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.864936"
                              y3="3.169302"
                              z3="1.254619"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.964868"
                              y3="3.10382"
                              z3="2.33856"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.695015"
                              y3="4.022833"
                              z3="0.544431"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.446015"
                              y3="4.614346"
                              z3="1.07126"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.560192"
                              y3="4.122268"
                              z3="-0.845998"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.215115"
                              y3="4.789533"
                              z3="-1.410459"/>
                        <atom elementType="C"
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                              x3="-0.603123"
                              y3="3.377574"
                              z3="-1.512946"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.509971"
                              y3="3.453853"
                              z3="-2.598695"/>
                        <atom elementType="C"
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                              x3="0.43507"
                              y3="1.005407"
                              z3="2.569095"/>
                        <atom elementType="H"
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                              x3="0.491252"
                              y3="1.800169"
                              z3="3.333872"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.043965"
                              y3="0.161732"
                              z3="2.922432"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.616838"
                              y3="0.680115"
                              z3="2.503944"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.342611"
                              y3="1.819767"
                              z3="1.364199"/>
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                              id="a20"
                              x3="2.69785"
                              y3="2.231233"
                              z3="0.413567"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.953036"
                              y3="0.942984"
                              z3="1.62422"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.478954"
                              y3="2.590213"
                              z3="2.142469"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.326664"
                              y3="0.221321"
                              z3="-0.481001"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.43624"
                              y3="-2.404999"
                              z3="1.157389"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.928159"
                              y3="-2.118117"
                              z3="1.194434"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156089"
                              y3="-2.003612"
                              z3="-0.133699"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665449"
                              y3="-2.791226"
                              z3="0.045144"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.001378"
                              y3="-2.43733"
                              z3="-1.277716"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.515765"
                              y3="-2.739794"
                              z3="-1.2300"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.62146"
                              y3="-2.234497"
                              z3="-0.160471"/>
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                              id="a31"
                              x3="-0.085677"
                              y3="-1.863049"
                              z3="1.963114"/>
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                              id="a32"
                              x3="0.240736"
                              y3="-3.480935"
                              z3="1.330017"/>
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                              id="a33"
                              x3="2.080483"
                              y3="-1.025449"
                              z3="1.131278"/>
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                              id="a34"
                              x3="2.329465"
                              y3="-2.436475"
                              z3="2.168695"/>
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                              id="a35"
                              x3="3.726176"
                              y3="-2.499438"
                              z3="0.044633"/>
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                              id="a36"
                              x3="2.642754"
                              y3="-3.885666"
                              z3="0.184556"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.152317"
                              y3="-1.366732"
                              z3="-1.511596"/>
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                              x3="2.451435"
                              y3="-2.997335"
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                              id="a39"
                              x3="0.025065"
                              y3="-2.483919"
                              z3="-2.17537"/>
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                              id="a40"
                              x3="0.353121"
                              y3="-3.821876"
                              z3="-1.058654"/>
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                              id="a41"
                              x3="-1.801527"
                              y3="-3.298577"
                              z3="-0.390734"/>
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                              id="a42"
                              x3="-1.986935"
                              y3="-2.090486"
                              z3="0.869785"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.422244"
                              y3="-1.294072"
                              z3="-1.128733"/>
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                              id="a44"
                              x3="-3.115869"
                              y3="-1.966301"
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                              x3="-1.552877"
                              y3="-0.475983"
                              z3="-2.101875"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.183704"
                              y3="0.286186"
                              z3="-2.588476"/>
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                              id="a47"
                              x3="-1.09343"
                              y3="-1.070447"
                              z3="-2.904783"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.269219"
                              y3="-0.315082"
                              z3="-0.308567"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.880603"
                              y3="-0.814417"
                              z3="0.457926"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.661736"
                              y3="0.447763"
                              z3="0.242833"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.933181"
                              y3="0.270407"
                              z3="-0.959978"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9304,1.437,1.2676;1.0955,1.5324,-1.5386;2.1078,1.3226,-1.1766;1.0439,1.5975,-2.6298;.2881,2.5115,-.8312;.1102,2.4039,.588;-.8649,3.1693,1.2546;-.9649,3.1038,2.3386;-1.695,4.0228,.5444;-2.446,4.6143,1.0713;-1.5602,4.1223,-.846;-2.2151,4.7895,-1.4105;-.6031,3.3776,-1.5129;-.51,3.4539,-2.5987;.4351,1.0054,2.5691;.4913,1.8002,3.3339;1.044,.1617,2.9224;-.6168,.6801,2.5039;2.3426,1.8198,1.3642;2.6978,2.2312,.4136;2.953,.943,1.6242;2.479,2.5902,2.1425;-.3267,.2213,-.481;.4362,-2.405,1.1574;1.9282,-2.1181,1.1944;-.1561,-2.0036,-.1337;2.6654,-2.7912,.0451;2.0014,-2.4373,-1.2777;.5158,-2.7398,-1.23;-1.6215,-2.2345,-.1605;-.0857,-1.863,1.9631;.2407,-3.4809,1.33;2.0805,-1.0254,1.1313;2.3295,-2.4365,2.1687;3.7262,-2.4994,.0446;2.6428,-3.8857,.1846;2.1523,-1.3667,-1.5116;2.4514,-2.9973,-2.1109;.0251,-2.4839,-2.1754;.3531,-3.8219,-1.0587;-1.8015,-3.2986,-.3907;-1.9869,-2.0905,.8698;-2.4222,-1.2941,-1.1287;-3.1159,-1.9663,-1.6612;-1.5529,-.476,-2.1019;-2.1837,.2862,-2.5885;-1.0934,-1.0704,-2.9048;-3.2692,-.3151,-.3086;-3.8806,-.8144,.4579;-2.6617,.4478,.2428;-3.9332,.2704,-.96;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.929058"
                              y3="1.43897"
                              z3="1.271338"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.101441"
                              y3="1.529809"
                              z3="-1.533686"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.113238"
                              y3="1.321479"
                              z3="-1.169439"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.927993"
                              y3="1.438756"
                              z3="1.270631"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.103034"
                              y3="1.528754"
                              z3="-1.533129"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.114719"
                              y3="1.321552"
                              z3="-1.167867"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.05505"
                              y3="1.591954"
                              z3="-2.624695"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.293487"
                              y3="2.510133"
                              z3="-0.83068"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.110198"
                              y3="2.405428"
                              z3="0.587481"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.866404"
                              y3="3.173271"
                              z3="1.24906"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.970747"
                              y3="3.109631"
                              z3="2.332704"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.692236"
                              y3="4.026986"
                              z3="0.534151"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.444472"
                              y3="4.620471"
                              z3="1.056989"/>
                        <atom elementType="C"
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                              x3="-1.5515"
                              y3="4.124208"
                              z3="-0.855783"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.202906"
                              y3="4.791782"
                              z3="-1.423927"/>
                        <atom elementType="C"
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                              x3="-0.593051"
                              y3="3.376737"
                              z3="-1.517587"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.495303"
                              y3="3.45106"
                              z3="-2.603061"/>
                        <atom elementType="C"
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                              x3="0.428073"
                              y3="1.007191"
                              z3="2.570432"/>
                        <atom elementType="H"
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                              x3="0.481818"
                              y3="1.801766"
                              z3="3.335584"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.0356"
                              y3="0.163262"
                              z3="2.925651"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.62373"
                              y3="0.682176"
                              z3="2.501736"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.339808"
                              y3="1.82162"
                              z3="1.371385"/>
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                              id="a20"
                              x3="2.698078"
                              y3="2.231941"
                              z3="0.421383"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.949414"
                              y3="0.945179"
                              z3="1.63447"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.473592"
                              y3="2.593021"
                              z3="2.149158"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.321303"
                              y3="0.21915"
                              z3="-0.478239"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.438639"
                              y3="-2.408476"
                              z3="1.154911"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.929999"
                              y3="-2.118336"
                              z3="1.189554"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156712"
                              y3="-2.006276"
                              z3="-0.134523"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.666387"
                              y3="-2.788171"
                              z3="0.037736"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.999048"
                              y3="-2.434033"
                              z3="-1.283444"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.514034"
                              y3="-2.739384"
                              z3="-1.233489"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621827"
                              y3="-2.238465"
                              z3="-0.15916"/>
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                              x3="-0.083004"
                              y3="-1.868646"
                              z3="1.962266"/>
                        <atom elementType="H"
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                              x3="0.24563"
                              y3="-3.485017"
                              z3="1.326482"/>
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                              id="a33"
                              x3="2.079974"
                              y3="-1.025124"
                              z3="1.128183"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.333983"
                              y3="-2.437337"
                              z3="2.162491"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726493"
                              y3="-2.494149"
                              z3="0.035459"/>
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                              id="a36"
                              x3="2.64629"
                              y3="-3.882833"
                              z3="0.175777"/>
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                              id="a37"
                              x3="2.147571"
                              y3="-1.362803"
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                              id="a38"
                              x3="2.448795"
                              y3="-2.991948"
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                              id="a39"
                              x3="0.020931"
                              y3="-2.482355"
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                              id="a40"
                              x3="0.353485"
                              y3="-3.822068"
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                              x3="-1.801049"
                              y3="-3.302207"
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                        <atom elementType="H"
                              id="a42"
                              x3="-1.985247"
                              y3="-2.097585"
                              z3="0.87222"/>
                        <atom elementType="C"
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                              x3="-2.42553"
                              y3="-1.296234"
                              z3="-1.1230"/>
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                              x3="-3.118588"
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                              x3="-1.557308"
                              y3="-0.471264"
                              z3="-2.09491"/>
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                              id="a46"
                              x3="-2.189734"
                              y3="0.291745"
                              z3="-2.578042"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.098018"
                              y3="-1.06213"
                              z3="-2.900786"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.274006"
                              y3="-0.322515"
                              z3="-0.297192"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.883801"
                              y3="-0.826184"
                              z3="0.467756"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.665824"
                              y3="0.438023"
                              z3="0.256191"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.93982"
                              y3="0.264947"
                              z3="-0.944936"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926683"
                              y3="1.440726"
                              z3="1.274231"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.108806"
                              y3="1.526374"
                              z3="-1.528615"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.120092"
                              y3="1.32057"
                              z3="-1.161325"/>
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                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.925445"
                              y3="1.44075"
                              z3="1.273952"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.110812"
                              y3="1.525137"
                              z3="-1.52807"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122017"
                              y3="1.320573"
                              z3="-1.159793"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.066222"
                              y3="1.586606"
                              z3="-2.619955"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.299114"
                              y3="2.508781"
                              z3="-0.830469"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.110446"
                              y3="2.407013"
                              z3="0.586878"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.867739"
                              y3="3.177111"
                              z3="1.24336"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.976515"
                              y3="3.115286"
                              z3="2.32668"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.689397"
                              y3="4.030896"
                              z3="0.523718"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.442945"
                              y3="4.626238"
                              z3="1.042548"/>
                        <atom elementType="C"
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                              x3="-1.542746"
                              y3="4.12594"
                              z3="-0.865704"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.190714"
                              y3="4.793731"
                              z3="-1.437505"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.58286"
                              y3="3.375823"
                              z3="-1.522403"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.480588"
                              y3="3.448208"
                              z3="-2.607587"/>
                        <atom elementType="C"
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                              x3="0.420675"
                              y3="1.009446"
                              z3="2.571989"/>
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                              x3="0.471773"
                              y3="1.803978"
                              z3="3.337372"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.026747"
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                              z3="2.929394"/>
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                              x3="-0.63099"
                              y3="0.684686"
                              z3="2.499537"/>
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                              x3="2.336897"
                              y3="1.823629"
                              z3="1.37919"/>
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                              id="a20"
                              x3="2.698469"
                              y3="2.232716"
                              z3="0.429899"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.945545"
                              y3="0.947508"
                              z3="1.645556"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.467967"
                              y3="2.59603"
                              z3="2.156439"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.315301"
                              y3="0.216905"
                              z3="-0.475558"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.441376"
                              y3="-2.412022"
                              z3="1.152397"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.932232"
                              y3="-2.118909"
                              z3="1.184461"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.15704"
                              y3="-2.00892"
                              z3="-0.135313"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667455"
                              y3="-2.785569"
                              z3="0.03002"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.996776"
                              y3="-2.431025"
                              z3="-1.289386"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.512325"
                              y3="-2.739029"
                              z3="-1.237043"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622017"
                              y3="-2.242127"
                              z3="-0.15763"/>
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                              id="a32"
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                              y3="-3.489122"
                              z3="1.322931"/>
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                              id="a33"
                              x3="2.080086"
                              y3="-1.025184"
                              z3="1.124892"/>
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                              id="a34"
                              x3="2.338948"
                              y3="-2.438635"
                              z3="2.156013"/>
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                              id="a35"
                              x3="3.726985"
                              y3="-2.489505"
                              z3="0.025878"/>
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                              id="a36"
                              x3="2.649768"
                              y3="-3.880447"
                              z3="0.166647"/>
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                              id="a37"
                              x3="2.143039"
                              y3="-1.359179"
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                              id="a39"
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                              id="a40"
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                              id="a41"
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                              y3="-3.305545"
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                              id="a42"
                              x3="-1.983302"
                              y3="-2.103972"
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                              y3="-1.298216"
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                              id="a44"
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                              y3="-0.466191"
                              z3="-2.087139"/>
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                              id="a46"
                              x3="-2.196697"
                              y3="0.297586"
                              z3="-2.56646"/>
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                              id="a47"
                              x3="-1.10327"
                              y3="-1.053207"
                              z3="-2.896178"/>
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                              id="a48"
                              x3="-3.279053"
                              y3="-0.330138"
                              z3="-0.286049"/>
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                              id="a49"
                              x3="-3.887271"
                              y3="-0.838386"
                              z3="0.477153"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.670619"
                              y3="0.428353"
                              z3="0.269368"/>
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                              id="a51"
                              x3="-3.946777"
                              y3="0.258935"
                              z3="-0.930365"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.924039"
                              y3="1.442799"
                              z3="1.277545"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.116661"
                              y3="1.522795"
                              z3="-1.523655"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.127511"
                              y3="1.319756"
                              z3="-1.153422"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.920827"
                              y3="1.446727"
                              z3="1.284519"/>
                        <atom elementType="C"
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                              x3="1.128709"
                              y3="1.518301"
                              z3="-1.514896"/>
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                              x3="2.138807"
                              y3="1.318584"
                              z3="-1.140537"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.091068"
                              y3="1.575923"
                              z3="-2.607422"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.313128"
                              y3="2.507494"
                              z3="-0.827645"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.112797"
                              y3="2.412113"
                              z3="0.588109"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.86918"
                              y3="3.186525"
                              z3="1.233404"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.987853"
                              y3="3.128392"
                              z3="2.315906"/>
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                              x3="-1.68177"
                              y3="4.040414"
                              z3="0.503511"/>
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                              z3="1.013587"/>
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                              z3="-0.884602"/>
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                              x3="-2.162314"
                              y3="4.799538"
                              z3="-1.464236"/>
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                              x3="-0.55875"
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                              z3="-1.530246"/>
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                              x3="-0.446669"
                              y3="3.443995"
                              z3="-2.614713"/>
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                              z3="3.344133"/>
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                              z3="2.497846"/>
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                              y3="1.828649"
                              z3="1.399981"/>
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                              x3="2.701149"
                              y3="2.234404"
                              z3="0.452284"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.937418"
                              y3="0.952895"
                              z3="1.674088"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.457075"
                              y3="2.603439"
                              z3="2.175796"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.301799"
                              y3="0.214534"
                              z3="-0.466745"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.451418"
                              y3="-2.415875"
                              z3="1.147371"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.941609"
                              y3="-2.118086"
                              z3="1.168096"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157038"
                              y3="-2.012839"
                              z3="-0.135557"/>
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                              id="a27"
                              x3="2.669401"
                              y3="-2.781926"
                              z3="0.007207"/>
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                              id="a28"
                              x3="1.98727"
                              y3="-2.429884"
                              z3="-1.307086"/>
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                              x3="0.503839"
                              y3="-2.741287"
                              z3="-1.243148"/>
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                              y3="-2.244105"
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                              y3="-3.493573"
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                              y3="-2.437369"
                              z3="2.135996"/>
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                              y3="-2.482566"
                              z3="-0.00559"/>
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                              y3="-3.876833"
                              z3="0.144089"/>
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                              id="a46"
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                              y3="-1.02796"
                              z3="-2.881922"/>
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                              x3="-3.299712"
                              y3="-0.355884"
                              z3="-0.275098"/>
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                              id="a49"
                              x3="-3.906153"
                              y3="-0.877469"
                              z3="0.480584"/>
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                              id="a50"
                              x3="-2.698422"
                              y3="0.402518"
                              z3="0.286538"/>
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                              id="a51"
                              x3="-3.971078"
                              y3="0.230181"
                              z3="-0.91838"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.917717"
                              y3="1.447215"
                              z3="1.285916"/>
                        <atom elementType="C"
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                              x3="1.133072"
                              y3="1.516412"
                              z3="-1.51357"/>
                        <atom elementType="H"
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                              x3="2.143002"
                              y3="1.318669"
                              z3="-1.137572"/>
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.915113"
                              y3="1.447159"
                              z3="1.28567"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.136174"
                              y3="1.514957"
                              z3="-1.512778"/>
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                              id="a3"
                              x3="2.145954"
                              y3="1.318882"
                              z3="-1.135368"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.102183"
                              y3="1.571716"
                              z3="-2.605542"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.317242"
                              y3="2.505138"
                              z3="-0.830098"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.110763"
                              y3="2.412114"
                              z3="0.584569"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.872904"
                              y3="3.188703"
                              z3="1.224598"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.996332"
                              y3="3.132124"
                              z3="2.306651"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.681059"
                              y3="4.042736"
                              z3="0.490072"/>
                        <atom elementType="H"
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                              x3="-2.439097"
                              y3="4.643443"
                              z3="0.996039"/>
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                              x3="-1.515009"
                              y3="4.131468"
                              z3="-0.897406"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.151903"
                              y3="4.799891"
                              z3="-1.480765"/>
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                              x3="-0.550179"
                              y3="3.373562"
                              z3="-1.537687"/>
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                              id="a14"
                              x3="-0.433152"
                              y3="3.440313"
                              z3="-2.621728"/>
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                              x3="0.392826"
                              y3="1.018078"
                              z3="2.577616"/>
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                              z3="3.342951"/>
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                              id="a17"
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                              x3="-0.658335"
                              y3="0.694609"
                              z3="2.491977"/>
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                              x3="2.32546"
                              y3="1.829064"
                              z3="1.407287"/>
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                              id="a20"
                              x3="2.699371"
                              y3="2.233512"
                              z3="0.46077"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.929849"
                              y3="0.953659"
                              z3="1.685483"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.447184"
                              y3="2.604907"
                              z3="2.182633"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.293993"
                              y3="0.209816"
                              z3="-0.467445"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.452535"
                              y3="-2.422614"
                              z3="1.14407"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.942003"
                              y3="-2.121173"
                              z3="1.165571"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.156916"
                              y3="-2.017259"
                              z3="-0.137628"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.671333"
                              y3="-2.779351"
                              z3="0.00242"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.988418"
                              y3="-2.424429"
                              z3="-1.310694"/>
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                              id="a29"
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                              y3="-2.739696"
                              z3="-1.248197"/>
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                              id="a30"
                              x3="-1.62156"
                              y3="-2.25197"
                              z3="-0.150163"/>
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                              y3="-3.501152"
                              z3="1.312455"/>
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                              x3="2.083894"
                              y3="-1.02601"
                              z3="1.11048"/>
                        <atom elementType="H"
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                              x3="2.358587"
                              y3="-2.442455"
                              z3="2.132391"/>
                        <atom elementType="H"
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                              x3="3.729168"
                              y3="-2.477513"
                              z3="-0.009401"/>
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                              id="a36"
                              x3="2.660732"
                              y3="-3.874737"
                              z3="0.135595"/>
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                              id="a37"
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                              id="a42"
                              x3="-1.97448"
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                              y3="-1.303907"
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                              x3="-3.125096"
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                              id="a46"
                              x3="-2.21945"
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                              id="a47"
                              x3="-1.120221"
                              y3="-1.023409"
                              z3="-2.879572"/>
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                              id="a48"
                              x3="-3.291967"
                              y3="-0.353384"
                              z3="-0.251938"/>
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                              id="a49"
                              x3="-3.894606"
                              y3="-0.875532"
                              z3="0.506382"/>
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                              id="a50"
                              x3="-2.682633"
                              y3="0.399738"
                              z3="0.308137"/>
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                              id="a51"
                              x3="-3.965996"
                              y3="0.239148"
                              z3="-0.88647"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.914954"
                              y3="1.445314"
                              z3="1.282397"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.132639"
                              y3="1.515807"
                              z3="-1.516433"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.142697"
                              y3="1.31947"
                              z3="-1.13996"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.916025"
                              y3="1.441255"
                              z3="1.275097"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.123616"
                              y3="1.518476"
                              z3="-1.524671"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.134291"
                              y3="1.320553"
                              z3="-1.150867"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.085468"
                              y3="1.578201"
                              z3="-2.617023"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.305867"
                              y3="2.503824"
                              z3="-0.835316"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.106665"
                              y3="2.406451"
                              z3="0.580139"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.874576"
                              y3="3.18039"
                              z3="1.227427"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.991459"
                              y3="3.121531"
                              z3="2.310071"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.688814"
                              y3="4.034112"
                              z3="0.499531"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.44482"
                              y3="4.63258"
                              z3="1.01115"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.531614"
                              y3="4.125149"
                              z3="-0.888928"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.173609"
                              y3="4.792979"
                              z3="-1.467375"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.568608"
                              y3="3.37102"
                              z3="-1.536202"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.457783"
                              y3="3.440368"
                              z3="-2.620738"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.400803"
                              y3="1.010843"
                              z3="2.56947"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.446178"
                              y3="1.805723"
                              z3="3.334835"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.003848"
                              y3="0.166691"
                              z3="2.932043"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.650377"
                              y3="0.686434"
                              z3="2.488925"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.326506"
                              y3="1.824709"
                              z3="1.390508"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.695247"
                              y3="2.231793"
                              z3="0.443105"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.933356"
                              y3="0.949406"
                              z3="1.663648"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.451177"
                              y3="2.5989"
                              z3="2.16703"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.302235"
                              y3="0.20781"
                              z3="-0.477288"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.441685"
                              y3="-2.425101"
                              z3="1.14658"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.931071"
                              y3="-2.124813"
                              z3="1.182043"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157204"
                              y3="-2.017047"
                              z3="-0.139315"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.670718"
                              y3="-2.78032"
                              z3="0.024037"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.000262"
                              y3="-2.419582"
                              z3="-1.29382"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.517027"
                              y3="-2.73481"
                              z3="-1.246353"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621854"
                              y3="-2.257324"
                              z3="-0.16643"/>
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                              id="a31"
                              x3="-0.082884"
                              y3="-1.894107"
                              z3="1.95794"/>
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                              id="a32"
                              x3="0.255691"
                              y3="-3.503963"
                              z3="1.310909"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.074067"
                              y3="-1.029858"
                              z3="1.130037"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.338419"
                              y3="-2.44858"
                              z3="2.151969"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.728956"
                              y3="-2.479659"
                              z3="0.023229"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.657567"
                              y3="-3.876165"
                              z3="0.153154"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.142633"
                              y3="-1.345382"
                              z3="-1.517615"/>
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                              id="a38"
                              x3="2.453405"
                              y3="-2.96693"
                              z3="-2.133759"/>
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                              id="a39"
                              x3="0.02149"
                              y3="-2.469774"
                              z3="-2.187109"/>
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                              id="a40"
                              x3="0.362904"
                              y3="-3.820222"
                              z3="-1.089376"/>
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                              id="a41"
                              x3="-1.793204"
                              y3="-3.314568"
                              z3="-0.431526"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.98407"
                              y3="-2.150315"
                              z3="0.869049"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.435625"
                              y3="-1.292797"
                              z3="-1.098444"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.145702"
                              y3="-1.949428"
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                        <atom elementType="C"
                              id="a45"
                              x3="-1.575692"
                              y3="-0.459435"
                              z3="-2.077311"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.212291"
                              y3="0.308538"
                              z3="-2.546655"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.128855"
                              y3="-1.046456"
                              z3="-2.893541"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.263737"
                              y3="-0.32322"
                              z3="-0.241797"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.864524"
                              y3="-0.831574"
                              z3="0.527157"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.639152"
                              y3="0.424704"
                              z3="0.3102"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.936254"
                              y3="0.278989"
                              z3="-0.86879"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.916,1.4413,1.2751;1.1236,1.5185,-1.5247;2.1343,1.3206,-1.1509;1.0855,1.5782,-2.617;.3059,2.5038,-.8353;.1067,2.4065,.5801;-.8746,3.1804,1.2274;-.9915,3.1215,2.3101;-1.6888,4.0341,.4995;-2.4448,4.6326,1.0111;-1.5316,4.1251,-.8889;-2.1736,4.793,-1.4674;-.5686,3.371,-1.5362;-.4578,3.4404,-2.6207;.4008,1.0108,2.5695;.4462,1.8057,3.3348;1.0038,.1667,2.932;-.6504,.6864,2.4889;2.3265,1.8247,1.3905;2.6952,2.2318,.4431;2.9334,.9494,1.6636;2.4512,2.5989,2.167;-.3022,.2078,-.4773;.4417,-2.4251,1.1466;1.9311,-2.1248,1.182;-.1572,-2.017,-.1393;2.6707,-2.7803,.024;2.0003,-2.4196,-1.2938;.517,-2.7348,-1.2464;-1.6219,-2.2573,-.1664;-.0829,-1.8941,1.9579;.2557,-3.504,1.3109;2.0741,-1.0299,1.13;2.3384,-2.4486,2.152;3.729,-2.4797,.0232;2.6576,-3.8762,.1532;2.1426,-1.3454,-1.5176;2.4534,-2.9669,-2.1338;.0215,-2.4698,-2.1871;.3629,-3.8202,-1.0894;-1.7932,-3.3146,-.4315;-1.9841,-2.1503,.869;-2.4356,-1.2928,-1.0984;-3.1457,-1.9494,-1.629;-1.5757,-.4594,-2.0773;-2.2123,.3085,-2.5467;-1.1289,-1.0465,-2.8935;-3.2637,-.3232,-.2418;-3.8645,-.8316,.5272;-2.6392,.4247,.3102;-3.9363,.279,-.8688;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.917637"
                              y3="1.439182"
                              z3="1.271113"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.117781"
                              y3="1.5204"
                              z3="-1.529361"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.128849"
                              y3="1.321008"
                              z3="-1.157536"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="0.922133"
                              y3="1.435224"
                              z3="1.263283"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.104687"
                              y3="1.525119"
                              z3="-1.539771"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.116722"
                              y3="1.321812"
                              z3="-1.173044"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.058564"
                              y3="1.588671"
                              z3="-2.631434"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.292046"
                              y3="2.505384"
                              z3="-0.839254"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105844"
                              y3="2.401701"
                              z3="0.578058"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.870728"
                              y3="3.171691"
                              z3="1.237385"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.97678"
                              y3="3.109198"
                              z3="2.320919"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.69435"
                              y3="4.025618"
                              z3="0.520511"/>
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                              id="a10"
                              x3="-2.446523"
                              y3="4.620741"
                              z3="1.041578"/>
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                              x3="-1.551648"
                              y3="4.120838"
                              z3="-0.869355"/>
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                              id="a12"
                              x3="-2.201429"
                              y3="4.788428"
                              z3="-1.439342"/>
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                              id="a13"
                              x3="-0.592818"
                              y3="3.371819"
                              z3="-1.528583"/>
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                              id="a14"
                              x3="-0.492824"
                              y3="3.445153"
                              z3="-2.613919"/>
                        <atom elementType="C"
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                              x3="0.41868"
                              y3="1.003977"
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                              x3="0.470685"
                              y3="1.798775"
                              z3="3.3270"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.025078"
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                              z3="2.919105"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.632943"
                              y3="0.679157"
                              z3="2.490523"/>
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                              x3="2.333564"
                              y3="1.818531"
                              z3="1.367547"/>
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                              id="a20"
                              x3="2.694095"
                              y3="2.228722"
                              z3="0.418344"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.942809"
                              y3="0.942358"
                              z3="1.632447"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.465071"
                              y3="2.590167"
                              z3="2.145473"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.316775"
                              y3="0.211018"
                              z3="-0.486729"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.429355"
                              y3="-2.421755"
                              z3="1.151892"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.919159"
                              y3="-2.125859"
                              z3="1.201145"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.158083"
                              y3="-2.012426"
                              z3="-0.138989"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667974"
                              y3="-2.782778"
                              z3="0.050019"/>
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                              id="a28"
                              x3="2.010973"
                              y3="-2.417675"
                              z3="-1.273263"/>
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                              id="a29"
                              x3="0.52683"
                              y3="-2.729825"
                              z3="-1.240146"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622428"
                              y3="-2.256538"
                              z3="-0.179437"/>
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                              y3="-1.890035"
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                              x3="0.239586"
                              y3="-3.50035"
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                              x3="2.065539"
                              y3="-1.031661"
                              z3="1.149773"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.316186"
                              y3="-2.451062"
                              z3="2.174878"/>
                        <atom elementType="H"
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                              x3="3.72712"
                              y3="-2.485477"
                              z3="0.059845"/>
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                              id="a36"
                              x3="2.650053"
                              y3="-3.87877"
                              z3="0.177342"/>
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                              id="a37"
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                              y3="-1.343503"
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                              y3="-2.964749"
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                              y3="-2.463328"
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                              y3="-3.81517"
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                              y3="-3.311067"
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                              x3="-1.993987"
                              y3="-2.161998"
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                              x3="-2.431568"
                              y3="-1.285752"
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                              x3="-3.152993"
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                              x3="-1.569332"
                              y3="-0.47116"
                              z3="-2.096924"/>
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                              x3="-2.201984"
                              y3="0.295993"
                              z3="-2.57317"/>
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                              x3="-1.127495"
                              y3="-1.070078"
                              z3="-2.906687"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.244307"
                              y3="-0.301416"
                              z3="-0.252735"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.845864"
                              y3="-0.7990"
                              z3="0.522539"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.61447"
                              y3="0.446815"
                              z3="0.294268"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.913945"
                              y3="0.303107"
                              z3="-0.88059"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.920191"
                              y3="1.43673"
                              z3="1.267477"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.110202"
                              y3="1.523173"
                              z3="-1.53513"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.121613"
                              y3="1.320639"
                              z3="-1.16616"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.920865"
                              y3="1.434129"
                              z3="1.262516"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.103346"
                              y3="1.525386"
                              z3="-1.541802"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.115328"
                              y3="1.321392"
                              z3="-1.175332"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.056981"
                              y3="1.589388"
                              z3="-2.633416"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.290992"
                              y3="2.505329"
                              z3="-0.840584"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.105086"
                              y3="2.40104"
                              z3="0.577022"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.871135"
                              y3="3.170945"
                              z3="1.236965"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.976852"
                              y3="3.108059"
                              z3="2.320507"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.694869"
                              y3="4.02523"
                              z3="0.520658"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.446773"
                              y3="4.620285"
                              z3="1.042188"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.552705"
                              y3="4.120851"
                              z3="-0.869286"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.202669"
                              y3="4.788683"
                              z3="-1.438784"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.594197"
                              y3="3.372018"
                              z3="-1.529216"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.494638"
                              y3="3.445774"
                              z3="-2.614563"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.416876"
                              y3="1.003294"
                              z3="2.561163"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.468866"
                              y3="1.798267"
                              z3="3.325987"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.022925"
                              y3="0.159296"
                              z3="2.918685"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.634803"
                              y3="0.67875"
                              z3="2.489406"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.332431"
                              y3="1.816814"
                              z3="1.367408"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.693622"
                              y3="2.226717"
                              z3="0.418332"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.941139"
                              y3="0.940393"
                              z3="1.632712"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.463915"
                              y3="2.588482"
                              z3="2.145304"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.317924"
                              y3="0.211102"
                              z3="-0.488339"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.429124"
                              y3="-2.421802"
                              z3="1.151879"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.918978"
                              y3="-2.126423"
                              z3="1.20219"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157584"
                              y3="-2.012037"
                              z3="-0.139199"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.668365"
                              y3="-2.783191"
                              z3="0.051377"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.012417"
                              y3="-2.417156"
                              z3="-1.272147"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.528176"
                              y3="-2.728939"
                              z3="-1.240231"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621834"
                              y3="-2.2567"
                              z3="-0.180544"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.10142"
                              y3="-1.890182"
                              z3="1.958847"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.238972"
                              y3="-3.500403"
                              z3="1.313327"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.065726"
                              y3="-1.032297"
                              z3="1.151141"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.315218"
                              y3="-2.452042"
                              z3="2.176105"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.727626"
                              y3="-2.486331"
                              z3="0.062102"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.649889"
                              y3="-3.879237"
                              z3="0.178164"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.159891"
                              y3="-1.342934"
                              z3="-1.49195"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.471986"
                              y3="-2.963962"
                              z3="-2.108954"/>
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                              id="a39"
                              x3="0.043383"
                              y3="-2.461852"
                              z3="-2.185809"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.370823"
                              y3="-3.814342"
                              z3="-1.086236"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.786594"
                              y3="-3.310442"
                              z3="-0.462791"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.993897"
                              y3="-2.165072"
                              z3="0.852792"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.431031"
                              y3="-1.28417"
                              z3="-1.106923"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.15449"
                              y3="-1.936693"
                              z3="-1.62442"/>
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                              id="a45"
                              x3="-1.570906"
                              y3="-0.472566"
                              z3="-2.097526"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.203755"
                              y3="0.294637"
                              z3="-2.573454"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.131162"
                              y3="-1.072879"
                              z3="-2.907351"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.238728"
                              y3="-0.297886"
                              z3="-0.250813"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.839159"
                              y3="-0.794089"
                              z3="0.526202"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.607117"
                              y3="0.450194"
                              z3="0.29449"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.908704"
                              y3="0.307175"
                              z3="-0.877795"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9209,1.4341,1.2625;1.1033,1.5254,-1.5418;2.1153,1.3214,-1.1753;1.057,1.5894,-2.6334;.291,2.5053,-.8406;.1051,2.401,.577;-.8711,3.1709,1.237;-.9769,3.1081,2.3205;-1.6949,4.0252,.5207;-2.4468,4.6203,1.0422;-1.5527,4.1209,-.8693;-2.2027,4.7887,-1.4388;-.5942,3.372,-1.5292;-.4946,3.4458,-2.6146;.4169,1.0033,2.5612;.4689,1.7983,3.326;1.0229,.1593,2.9187;-.6348,.6787,2.4894;2.3324,1.8168,1.3674;2.6936,2.2267,.4183;2.9411,.9404,1.6327;2.4639,2.5885,2.1453;-.3179,.2111,-.4883;.4291,-2.4218,1.1519;1.919,-2.1264,1.2022;-.1576,-2.012,-.1392;2.6684,-2.7832,.0514;2.0124,-2.4172,-1.2721;.5282,-2.7289,-1.2402;-1.6218,-2.2567,-.1805;-.1014,-1.8902,1.9588;.239,-3.5004,1.3133;2.0657,-1.0323,1.1511;2.3152,-2.452,2.1761;3.7276,-2.4863,.0621;2.6499,-3.8792,.1782;2.1599,-1.3429,-1.492;2.472,-2.964,-2.109;.0434,-2.4619,-2.1858;.3708,-3.8143,-1.0862;-1.7866,-3.3104,-.4628;-1.9939,-2.1651,.8528;-2.431,-1.2842,-1.1069;-3.1545,-1.9367,-1.6244;-1.5709,-.4726,-2.0975;-2.2038,.2946,-2.5735;-1.1312,-1.0729,-2.9074;-3.2387,-.2979,-.2508;-3.8392,-.7941,.5262;-2.6071,.4502,.2945;-3.9087,.3072,-.8778;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.923153"
                              y3="1.432276"
                              z3="1.258752"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.096702"
                              y3="1.528019"
                              z3="-1.547066"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.10921"
                              y3="1.321994"
                              z3="-1.183352"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a1"
                              x3="0.92847"
                              y3="1.431677"
                              z3="1.256464"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.088584"
                              y3="1.532199"
                              z3="-1.550765"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.101708"
                              y3="1.322681"
                              z3="-1.191027"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.034767"
                              y3="1.599044"
                              z3="-2.641733"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.281726"
                              y3="2.508928"
                              z3="-0.840045"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.107136"
                              y3="2.399641"
                              z3="0.579305"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.865219"
                              y3="3.165816"
                              z3="1.249374"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.961875"
                              y3="3.099798"
                              z3="2.333561"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.696822"
                              y3="4.020272"
                              z3="0.542382"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.445577"
                              y3="4.612254"
                              z3="1.071869"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.566657"
                              y3="4.119799"
                              z3="-0.848555"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.223078"
                              y3="4.787514"
                              z3="-1.410748"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.611852"
                              y3="3.375239"
                              z3="-1.518691"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.52163"
                              y3="3.452345"
                              z3="-2.604629"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.434991"
                              y3="1.000364"
                              z3="2.558934"/>
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                              id="a16"
                              x3="0.49291"
                              y3="1.79533"
                              z3="3.323328"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.043931"
                              y3="0.156521"
                              z3="2.911608"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.617102"
                              y3="0.675577"
                              z3="2.495363"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340952"
                              y3="1.813862"
                              z3="1.35099"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.694686"
                              y3="2.226187"
                              z3="0.400174"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.951544"
                              y3="0.93658"
                              z3="1.6090"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.478939"
                              y3="2.583425"
                              z3="2.129834"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.329538"
                              y3="0.21701"
                              z3="-0.491352"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.423334"
                              y3="-2.414367"
                              z3="1.157352"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.914148"
                              y3="-2.124854"
                              z3="1.21238"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157754"
                              y3="-2.006123"
                              z3="-0.136827"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665485"
                              y3="-2.787375"
                              z3="0.06623"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.015682"
                              y3="-2.421765"
                              z3="-1.260365"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.530476"
                              y3="-2.728677"
                              z3="-1.232732"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622082"
                              y3="-2.249475"
                              z3="-0.181993"/>
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                              x3="-0.107974"
                              y3="-1.879011"
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                              id="a32"
                              x3="0.228818"
                              y3="-3.491942"
                              z3="1.320605"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.065145"
                              y3="-1.031687"
                              z3="1.158387"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.305256"
                              y3="-2.449505"
                              z3="2.188705"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725795"
                              y3="-2.494406"
                              z3="0.080375"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.642446"
                              y3="-3.883065"
                              z3="0.195362"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.167176"
                              y3="-1.348568"
                              z3="-1.481889"/>
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                              id="a38"
                              x3="2.47614"
                              y3="-2.97215"
                              z3="-2.094334"/>
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                              id="a39"
                              x3="0.050214"
                              y3="-2.464065"
                              z3="-2.18112"/>
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                              id="a40"
                              x3="0.369562"
                              y3="-3.813053"
                              z3="-1.074961"/>
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                              id="a41"
                              x3="-1.787367"
                              y3="-3.305582"
                              z3="-0.455054"/>
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                              id="a42"
                              x3="-1.998313"
                              y3="-2.147709"
                              z3="0.848992"/>
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                              id="a43"
                              x3="-2.425823"
                              y3="-1.284399"
                              z3="-1.120987"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.145269"
                              y3="-1.940879"
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                              x3="-1.561101"
                              y3="-0.480623"
                              z3="-2.110095"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.191161"
                              y3="0.284137"
                              z3="-2.593761"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.1169"
                              y3="-1.08551"
                              z3="-2.913688"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.24009"
                              y3="-0.293083"
                              z3="-0.278258"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.845276"
                              y3="-0.785101"
                              z3="0.497712"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.615223"
                              y3="0.460551"
                              z3="0.267601"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.906338"
                              y3="0.30622"
                              z3="-0.91465"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9285,1.4317,1.2565;1.0886,1.5322,-1.5508;2.1017,1.3227,-1.191;1.0348,1.599,-2.6417;.2817,2.5089,-.84;.1071,2.3996,.5793;-.8652,3.1658,1.2494;-.9619,3.0998,2.3336;-1.6968,4.0203,.5424;-2.4456,4.6123,1.0719;-1.5667,4.1198,-.8486;-2.2231,4.7875,-1.4107;-.6119,3.3752,-1.5187;-.5216,3.4523,-2.6046;.435,1.0004,2.5589;.4929,1.7953,3.3233;1.0439,.1565,2.9116;-.6171,.6756,2.4954;2.341,1.8139,1.351;2.6947,2.2262,.4002;2.9515,.9366,1.609;2.4789,2.5834,2.1298;-.3295,.217,-.4914;.4233,-2.4144,1.1574;1.9141,-2.1249,1.2124;-.1578,-2.0061,-.1368;2.6655,-2.7874,.0662;2.0157,-2.4218,-1.2604;.5305,-2.7287,-1.2327;-1.6221,-2.2495,-.182;-.108,-1.879,1.9613;.2288,-3.4919,1.3206;2.0651,-1.0317,1.1584;2.3053,-2.4495,2.1887;3.7258,-2.4944,.0804;2.6424,-3.8831,.1954;2.1672,-1.3486,-1.4819;2.4761,-2.9722,-2.0943;.0502,-2.4641,-2.1811;.3696,-3.8131,-1.075;-1.7874,-3.3056,-.4551;-1.9983,-2.1477,.849;-2.4258,-1.2844,-1.121;-3.1453,-1.9409,-1.6389;-1.5611,-.4806,-2.1101;-2.1912,.2841,-2.5938;-1.1169,-1.0855,-2.9137;-3.2401,-.2931,-.2783;-3.8453,-.7851,.4977;-2.6152,.4606,.2676;-3.9063,.3062,-.9146;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.929952"
                              y3="1.432029"
                              z3="1.257769"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.088076"
                              y3="1.533235"
                              z3="-1.549295"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.100955"
                              y3="1.322051"
                              z3="-1.189901"/>
                        <atom elementType="H"
                              id="a4"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9319,1.4305,1.2547;1.0818,1.5358,-1.5542;2.0952,1.3228,-1.1976;1.0246,1.6044,-2.6448;.2779,2.5111,-.8388;.1084,2.3991,.5814;-.8623,3.1632,1.2563;-.955,3.0953,2.3407;-1.6975,4.018,.5538;-2.4449,4.6083,1.087;-1.5726,4.1199,-.8375;-2.2319,4.7878,-1.3962;-.6195,3.3776,-1.5125;-.5335,3.4566,-2.5987;.4434,.9992,2.559;.5042,1.7942,3.3231;1.0536,.1554,2.9094;-.6089,.6744,2.4993;2.3448,1.8124,1.3444;2.6952,2.2257,.3928;2.9562,.9348,1.5993;2.4858,2.5812,2.1236;-.3358,.2207,-.4926;.4223,-2.4088,1.1601;1.9138,-2.1229,1.2153;-.1573,-2.0024,-.1353;2.6643,-2.7901,.0713;2.016,-2.4261,-1.2565;.5302,-2.7297,-1.2286;-1.6218,-2.2439,-.1801;-.1081,-1.8705,1.9626;.2252,-3.4856,1.3257;2.0674,-1.0304,1.1584;2.3035,-2.4462,2.1927;3.7253,-2.4995,.0854;2.6387,-3.8854,.203;2.1697,-1.3538,-1.4805;2.4755,-2.9797,-2.0889;.051,-2.4675,-2.1781;.3671,-3.8132,-1.0671;-1.789,-3.3023,-.4435;-1.9988,-2.1321,.8496;-2.4228,-1.2857,-1.1289;-3.1377,-1.9462,-1.6481;-1.5557,-.4849,-2.116;-2.1848,.2781,-2.6038;-1.1079,-1.0912,-2.9163;-3.2437,-.2927,-.2956;-3.8518,-.7828,.4793;-2.6238,.465,.2506;-3.9079,.3021,-.9384;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.933162"
                              y3="1.432125"
                              z3="1.257302"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.083091"
                              y3="1.535773"
                              z3="-1.55093"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.096347"
                              y3="1.322519"
                              z3="-1.1940"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.026182"
                              y3="1.603769"
                              z3="-2.641613"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.279449"
                              y3="2.511915"
                              z3="-0.836226"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.109554"
                              y3="2.40048"
                              z3="0.58386"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.861513"
                              y3="3.164633"
                              z3="1.258079"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.954659"
                              y3="3.097033"
                              z3="2.342474"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.696362"
                              y3="4.019231"
                              z3="0.554956"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.444074"
                              y3="4.609581"
                              z3="1.087722"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.570688"
                              y3="4.120995"
                              z3="-0.836253"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.229643"
                              y3="4.788831"
                              z3="-1.395334"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.617269"
                              y3="3.378402"
                              z3="-1.510647"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.530786"
                              y3="3.45714"
                              z3="-2.596778"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.444727"
                              y3="1.000745"
                              z3="2.561574"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.50555"
                              y3="1.795729"
                              z3="3.325731"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.055021"
                              y3="0.156931"
                              z3="2.91188"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.607586"
                              y3="0.675923"
                              z3="2.502031"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.346072"
                              y3="1.814051"
                              z3="1.346793"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.696352"
                              y3="2.227031"
                              z3="0.394992"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.957469"
                              y3="0.936478"
                              z3="1.601839"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.487123"
                              y3="2.583004"
                              z3="2.125687"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.335476"
                              y3="0.222075"
                              z3="-0.489305"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.424895"
                              y3="-2.406563"
                              z3="1.160255"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.916624"
                              y3="-2.121083"
                              z3="1.211306"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157304"
                              y3="-2.001797"
                              z3="-0.134526"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.66399"
                              y3="-2.790571"
                              z3="0.066585"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.012354"
                              y3="-2.429472"
                              z3="-1.26037"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.526481"
                              y3="-2.732253"
                              z3="-1.227799"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.621995"
                              y3="-2.240732"
                              z3="-0.175043"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.103425"
                              y3="-1.866754"
                              z3="1.963198"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.227667"
                              y3="-3.48297"
                              z3="1.327998"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.070341"
                              y3="-1.028629"
                              z3="1.152288"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.308651"
                              y3="-2.442804"
                              z3="2.188242"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.725023"
                              y3="-2.500078"
                              z3="0.077315"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.638613"
                              y3="-3.885609"
                              z3="0.200734"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.165802"
                              y3="-1.35777"
                              z3="-1.487297"/>
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                              id="a38"
                              x3="2.469537"
                              y3="-2.985265"
                              z3="-2.09255"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.044871"
                              y3="-2.472273"
                              z3="-2.176649"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.3631"
                              y3="-3.815251"
                              z3="-1.063038"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.79242"
                              y3="-3.301276"
                              z3="-0.427324"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.996711"
                              y3="-2.118132"
                              z3="0.854439"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.422102"
                              y3="-1.289097"
                              z3="-1.131659"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.1298"
                              y3="-1.953408"
                              z3="-1.655587"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.553013"
                              y3="-0.483488"
                              z3="-2.114013"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.182183"
                              y3="0.278773"
                              z3="-2.602808"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.100421"
                              y3="-1.086555"
                              z3="-2.914116"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.252935"
                              y3="-0.299944"
                              z3="-0.304217"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.863302"
                              y3="-0.792627"
                              z3="0.467293"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.638243"
                              y3="0.459769"
                              z3="0.244566"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.916138"
                              y3="0.291464"
                              z3="-0.951056"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9332,1.4321,1.2573;1.0831,1.5358,-1.5509;2.0963,1.3225,-1.194;1.0262,1.6038,-2.6416;.2794,2.5119,-.8362;.1096,2.4005,.5839;-.8615,3.1646,1.2581;-.9547,3.097,2.3425;-1.6964,4.0192,.555;-2.4441,4.6096,1.0877;-1.5707,4.121,-.8363;-2.2296,4.7888,-1.3953;-.6173,3.3784,-1.5106;-.5308,3.4571,-2.5968;.4447,1.0007,2.5616;.5056,1.7957,3.3257;1.055,.1569,2.9119;-.6076,.6759,2.502;2.3461,1.8141,1.3468;2.6964,2.227,.395;2.9575,.9365,1.6018;2.4871,2.583,2.1257;-.3355,.2221,-.4893;.4249,-2.4066,1.1603;1.9166,-2.1211,1.2113;-.1573,-2.0018,-.1345;2.664,-2.7906,.0666;2.0124,-2.4295,-1.2604;.5265,-2.7323,-1.2278;-1.622,-2.2407,-.175;-.1034,-1.8668,1.9632;.2277,-3.483,1.328;2.0703,-1.0286,1.1523;2.3087,-2.4428,2.1882;3.725,-2.5001,.0773;2.6386,-3.8856,.2007;2.1658,-1.3578,-1.4873;2.4695,-2.9853,-2.0926;.0449,-2.4723,-2.1766;.3631,-3.8153,-1.063;-1.7924,-3.3013,-.4273;-1.9967,-2.1181,.8544;-2.4221,-1.2891,-1.1317;-3.1298,-1.9534,-1.6556;-1.553,-.4835,-2.114;-2.1822,.2788,-2.6028;-1.1004,-1.0866,-2.9141;-3.2529,-.2999,-.3042;-3.8633,-.7926,.4673;-2.6382,.4598,.2446;-3.9161,.2915,-.9511;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.932819"
                              y3="1.433312"
                              z3="1.260875"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.086899"
                              y3="1.534757"
                              z3="-1.546938"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.099555"
                              y3="1.320976"
                              z3="-1.188572"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.93055"
                              y3="1.437051"
                              z3="1.268679"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.097698"
                              y3="1.530163"
                              z3="-1.537602"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.109428"
                              y3="1.318527"
                              z3="-1.175151"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.046888"
                              y3="1.59499"
                              z3="-2.628911"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.292393"
                              y3="2.511981"
                              z3="-0.83118"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.113008"
                              y3="2.405398"
                              z3="0.587831"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.86096"
                              y3="3.173335"
                              z3="1.253198"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.962307"
                              y3="3.108353"
                              z3="2.337037"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.68801"
                              y3="4.028892"
                              z3="0.54186"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.438136"
                              y3="4.622365"
                              z3="1.067728"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.551193"
                              y3="4.127982"
                              z3="-0.848376"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.203582"
                              y3="4.797028"
                              z3="-1.413656"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.595443"
                              y3="3.380501"
                              z3="-1.514131"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.500864"
                              y3="3.456327"
                              z3="-2.599787"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.43318"
                              y3="1.006922"
                              z3="2.569921"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.49019"
                              y3="1.801842"
                              z3="3.334474"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.040141"
                              y3="0.162197"
                              z3="2.924088"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.619287"
                              y3="0.683569"
                              z3="2.503974"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.343315"
                              y3="1.817338"
                              z3="1.366222"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.700254"
                              y3="2.226953"
                              z3="0.415418"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.951895"
                              y3="0.939792"
                              z3="1.627951"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.480299"
                              y3="2.588492"
                              z3="2.143681"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.328012"
                              y3="0.223214"
                              z3="-0.480587"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.43602"
                              y3="-2.404751"
                              z3="1.156487"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.927502"
                              y3="-2.115783"
                              z3="1.193819"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157323"
                              y3="-2.002681"
                              z3="-0.133994"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.665683"
                              y3="-2.786534"
                              z3="0.043733"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.001144"
                              y3="-2.431709"
                              z3="-1.278633"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.515922"
                              y3="-2.736177"
                              z3="-1.231347"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622037"
                              y3="-2.238372"
                              z3="-0.160572"/>
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                              id="a31"
                              x3="-0.086735"
                              y3="-1.864759"
                              z3="1.962991"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.242271"
                              y3="-3.481249"
                              z3="1.327577"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.078303"
                              y3="-1.022869"
                              z3="1.131893"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.32925"
                              y3="-2.434713"
                              z3="2.167711"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.72605"
                              y3="-2.493434"
                              z3="0.043594"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.644332"
                              y3="-3.881179"
                              z3="0.181742"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.150827"
                              y3="-1.360634"
                              z3="-1.511063"/>
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                              id="a38"
                              x3="2.451854"
                              y3="-2.990027"
                              z3="-2.112648"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.024849"
                              y3="-2.479723"
                              z3="-2.176399"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.354809"
                              y3="-3.818738"
                              z3="-1.061625"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.798509"
                              y3="-3.303181"
                              z3="-0.390361"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.987529"
                              y3="-2.095389"
                              z3="0.869813"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.425972"
                              y3="-1.300651"
                              z3="-1.128319"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.115433"
                              y3="-1.974091"
                              z3="-1.664729"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.55863"
                              y3="-0.475762"
                              z3="-2.097762"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.192097"
                              y3="0.285156"
                              z3="-2.582969"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.09654"
                              y3="-1.066167"
                              z3="-2.902273"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.27946"
                              y3="-0.328145"
                              z3="-0.306836"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.890934"
                              y3="-0.832775"
                              z3="0.456131"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.674925"
                              y3="0.433705"
                              z3="0.248813"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.944136"
                              y3="0.257418"
                              z3="-0.957455"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9305,1.4371,1.2687;1.0977,1.5302,-1.5376;2.1094,1.3185,-1.1752;1.0469,1.595,-2.6289;.2924,2.512,-.8312;.113,2.4054,.5878;-.861,3.1733,1.2532;-.9623,3.1084,2.337;-1.688,4.0289,.5419;-2.4381,4.6224,1.0677;-1.5512,4.128,-.8484;-2.2036,4.797,-1.4137;-.5954,3.3805,-1.5141;-.5009,3.4563,-2.5998;.4332,1.0069,2.5699;.4902,1.8018,3.3345;1.0401,.1622,2.9241;-.6193,.6836,2.504;2.3433,1.8173,1.3662;2.7003,2.227,.4154;2.9519,.9398,1.628;2.4803,2.5885,2.1437;-.328,.2232,-.4806;.436,-2.4048,1.1565;1.9275,-2.1158,1.1938;-.1573,-2.0027,-.134;2.6657,-2.7865,.0437;2.0011,-2.4317,-1.2786;.5159,-2.7362,-1.2313;-1.622,-2.2384,-.1606;-.0867,-1.8648,1.963;.2423,-3.4812,1.3276;2.0783,-1.0229,1.1319;2.3293,-2.4347,2.1677;3.726,-2.4934,.0436;2.6443,-3.8812,.1817;2.1508,-1.3606,-1.5111;2.4519,-2.99,-2.1126;.0248,-2.4797,-2.1764;.3548,-3.8187,-1.0616;-1.7985,-3.3032,-.3904;-1.9875,-2.0954,.8698;-2.426,-1.3007,-1.1283;-3.1154,-1.9741,-1.6647;-1.5586,-.4758,-2.0978;-2.1921,.2852,-2.583;-1.0965,-1.0662,-2.9023;-3.2795,-.3281,-.3068;-3.8909,-.8328,.4561;-2.6749,.4337,.2488;-3.9441,.2574,-.9575;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.929198"
                              y3="1.439064"
                              z3="1.27232"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.103691"
                              y3="1.527549"
                              z3="-1.532719"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.114985"
                              y3="1.317514"
                              z3="-1.167985"/>
                        <atom elementType="H"
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                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9274,1.4411,1.2755;1.1099,1.5248,-1.5279;2.1209,1.3169,-1.1606;1.0644,1.5866,-2.6197;.3016,2.5105,-.8291;.114,2.4086,.5886;-.8627,3.1798,1.246;-.971,3.1176,2.3293;-1.6835,4.0352,.5272;-2.4359,4.6314,1.0468;-1.5374,4.131,-.8622;-2.1845,4.8003,-1.4332;-.5792,3.3796,-1.52;-.4776,3.4523,-2.6052;.4228,1.0113,2.574;.4757,1.8061,3.339;1.0276,.1663,2.9315;-.6295,.6883,2.5024;2.3397,1.8213,1.3797;2.7016,2.2288,.4299;2.9467,.9442,1.6466;2.4726,2.5941,2.1562;-.3192,.2208,-.4744;.442,-2.4084,1.1529;1.9329,-2.1155,1.1834;-.1577,-2.0061,-.1345;2.667,-2.7834,.0289;1.9951,-2.4299,-1.2902;.5107,-2.7374,-1.236;-1.6223,-2.241,-.1545;-.0784,-1.8703,1.9621;.2515,-3.4854,1.3239;2.0808,-1.0219,1.1225;2.3404,-2.4344,2.1548;3.7266,-2.4876,.0235;2.6492,-3.8782,.1666;2.1414,-1.3584,-1.5231;2.4433,-2.9869,-2.1265;.0142,-2.4805,-2.1783;.352,-3.8204,-1.067;-1.8007,-3.3066,-.3794;-1.9827,-2.0943,.8772;-2.4298,-1.3054,-1.1214;-3.1125,-1.9801,-1.6647;-1.5645,-.4671,-2.085;-2.2009,.2944,-2.5651;-1.0995,-1.0495,-2.8941;-3.2918,-.3439,-.2965;-3.9018,-.8568,.4621;-2.6902,.4168,.263;-3.9589,.2413,-.945;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.928232"
                              y3="1.43887"
                              z3="1.271486"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.105021"
                              y3="1.526577"
                              z3="-1.532233"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.116242"
                              y3="1.317685"
                              z3="-1.166584"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.057722"
                              y3="1.589602"
                              z3="-2.623878"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.297506"
                              y3="2.510525"
                              z3="-0.830696"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.112921"
                              y3="2.406856"
                              z3="0.587319"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.862581"
                              y3="3.177093"
                              z3="1.247689"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.968198"
                              y3="3.113963"
                              z3="2.331238"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.685611"
                              y3="4.032668"
                              z3="0.531729"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.437002"
                              y3="4.628001"
                              z3="1.053683"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.543066"
                              y3="4.129509"
                              z3="-0.858015"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.192113"
                              y3="4.79872"
                              z3="-1.426928"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.585878"
                              y3="3.379405"
                              z3="-1.518686"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.486824"
                              y3="3.453259"
                              z3="-2.604073"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.426522"
                              y3="1.008718"
                              z3="2.571078"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.481092"
                              y3="1.803458"
                              z3="3.336002"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.032245"
                              y3="0.163808"
                              z3="2.927053"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.625808"
                              y3="0.685527"
                              z3="2.501701"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.340621"
                              y3="1.819398"
                              z3="1.37298"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.700402"
                              y3="2.227957"
                              z3="0.422782"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.948502"
                              y3="0.942237"
                              z3="1.637623"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.475093"
                              y3="2.591475"
                              z3="2.149965"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.322543"
                              y3="0.220828"
                              z3="-0.477841"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.438167"
                              y3="-2.408486"
                              z3="1.154093"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.929092"
                              y3="-2.116314"
                              z3="1.189292"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.157965"
                              y3="-2.005477"
                              z3="-0.134798"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.666529"
                              y3="-2.783719"
                              z3="0.036747"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.998973"
                              y3="-2.428486"
                              z3="-1.284017"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.514327"
                              y3="-2.735779"
                              z3="-1.234797"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.62242"
                              y3="-2.242368"
                              z3="-0.159561"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.084423"
                              y3="-1.87066"
                              z3="1.96218"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.246846"
                              y3="-3.485591"
                              z3="1.324002"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.077598"
                              y3="-1.02286"
                              z3="1.129259"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.333349"
                              y3="-2.43597"
                              z3="2.161899"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.72629"
                              y3="-2.488444"
                              z3="0.035057"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.647691"
                              y3="-3.878594"
                              z3="0.17327"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.146338"
                              y3="-1.356765"
                              z3="-1.515199"/>
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                              id="a38"
                              x3="2.449488"
                              y3="-2.984638"
                              z3="-2.119579"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.021031"
                              y3="-2.4780"
                              z3="-2.178432"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.355226"
                              y3="-3.818952"
                              z3="-1.067228"/>
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                              id="a41"
                              x3="-1.798056"
                              y3="-3.306693"
                              z3="-0.392144"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.986054"
                              y3="-2.103008"
                              z3="0.871935"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.429094"
                              y3="-1.302374"
                              z3="-1.122597"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.118321"
                              y3="-1.974286"
                              z3="-1.661253"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.562783"
                              y3="-0.47075"
                              z3="-2.091059"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.197696"
                              y3="0.291135"
                              z3="-2.572768"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.101008"
                              y3="-1.057629"
                              z3="-2.898554"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.283648"
                              y3="-0.33494"
                              z3="-0.295317"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.893447"
                              y3="-0.843749"
                              z3="0.466239"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.678304"
                              y3="0.424644"
                              z3="0.262129"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.950225"
                              y3="0.252618"
                              z3="-0.942193"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9282,1.4389,1.2715;1.105,1.5266,-1.5322;2.1162,1.3177,-1.1666;1.0577,1.5896,-2.6239;.2975,2.5105,-.8307;.1129,2.4069,.5873;-.8626,3.1771,1.2477;-.9682,3.114,2.3312;-1.6856,4.0327,.5317;-2.437,4.628,1.0537;-1.5431,4.1295,-.858;-2.1921,4.7987,-1.4269;-.5859,3.3794,-1.5187;-.4868,3.4533,-2.6041;.4265,1.0087,2.5711;.4811,1.8035,3.336;1.0322,.1638,2.9271;-.6258,.6855,2.5017;2.3406,1.8194,1.373;2.7004,2.228,.4228;2.9485,.9422,1.6376;2.4751,2.5915,2.15;-.3225,.2208,-.4778;.4382,-2.4085,1.1541;1.9291,-2.1163,1.1893;-.158,-2.0055,-.1348;2.6665,-2.7837,.0367;1.999,-2.4285,-1.284;.5143,-2.7358,-1.2348;-1.6224,-2.2424,-.1596;-.0844,-1.8707,1.9622;.2468,-3.4856,1.324;2.0776,-1.0229,1.1293;2.3333,-2.436,2.1619;3.7263,-2.4884,.0351;2.6477,-3.8786,.1733;2.1463,-1.3568,-1.5152;2.4495,-2.9846,-2.1196;.021,-2.478,-2.1784;.3552,-3.819,-1.0672;-1.7981,-3.3067,-.3921;-1.9861,-2.103,.8719;-2.4291,-1.3024,-1.1226;-3.1183,-1.9743,-1.6613;-1.5628,-.4708,-2.0911;-2.1977,.2911,-2.5728;-1.101,-1.0576,-2.8986;-3.2836,-.3349,-.2953;-3.8934,-.8437,.4662;-2.6783,.4246,.2621;-3.9502,.2526,-.9422;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.926897"
                              y3="1.440903"
                              z3="1.274989"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.110955"
                              y3="1.524178"
                              z3="-1.527668"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.121805"
                              y3="1.31691"
                              z3="-1.159934"/>
                        <atom elementType="H"
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                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9251,1.443,1.2783;1.1173,1.5215,-1.5228;2.1278,1.3165,-1.1527;1.0749,1.5817,-2.615;.3066,2.5091,-.8288;.1139,2.4101,.588;-.8644,3.1833,1.2404;-.9768,3.123,2.3235;-1.6813,4.0387,.5172;-2.435,4.6365,1.0329;-1.5296,4.1323,-.8717;-2.1735,4.8016,-1.4463;-.5699,3.3784,-1.5245;-.464,3.4492,-2.6094;.4161,1.0134,2.5752;.4665,1.8082,3.3404;1.0197,.1684,2.9346;-.636,.6904,2.5002;2.3369,1.8236,1.3864;2.7017,2.23,.4373;2.9433,.9469,1.6562;2.4674,2.5973,2.1625;-.3131,.2183,-.4718;.4443,-2.4122,1.1506;1.9347,-2.1165,1.1789;-.1581,-2.0089,-.1352;2.6678,-2.7812,.022;1.9931,-2.4271,-1.2955;.5091,-2.7371,-1.2394;-1.6225,-2.2447,-.1534;-.0759,-1.8762,1.9614;.2559,-3.4899,1.3205;2.0806,-1.0225,1.1201;2.3446,-2.4364,2.1491;3.7269,-2.4835,.0151;2.6523,-3.8762,.1581;2.1373,-1.3549,-1.527;2.4409,-2.9819,-2.1334;.0105,-2.4787,-2.1802;.3523,-3.8207,-1.0726;-1.8003,-3.3098,-.3809;-1.9811,-2.1014,.8794;-2.4326,-1.3068,-1.1157;-3.115,-1.9798,-1.6616;-1.5687,-.4616,-2.0778;-2.2067,.3009,-2.5543;-1.1042,-1.0403,-2.8901;-3.2958,-.3505,-.2853;-3.9041,-.8678,.4717;-2.6939,.4081,.276;-3.9649,.2362,-.9303;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="0.92619"
                              y3="1.440855"
                              z3="1.274309"/>
                        <atom elementType="C"
                              id="a2"
                              x3="1.111946"
                              y3="1.523274"
                              z3="-1.527332"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.122764"
                              y3="1.316921"
                              z3="-1.158945"/>
                        <atom elementType="H"
                              id="a4"
                              x3="1.067705"
                              y3="1.584674"
                              z3="-2.619267"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.302434"
                              y3="2.509232"
                              z3="-0.830253"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.113085"
                              y3="2.408335"
                              z3="0.586894"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.863889"
                              y3="3.180601"
                              z3="1.242619"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.973454"
                              y3="3.119204"
                              z3="2.325883"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.683256"
                              y3="4.0361"
                              z3="0.52237"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.435856"
                              y3="4.633088"
                              z3="1.040683"/>
                        <atom elementType="C"
                              id="a11"
                              x3="-1.535421"
                              y3="4.13085"
                              z3="-0.866899"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.181417"
                              y3="4.800143"
                              z3="-1.439169"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-0.576888"
                              y3="3.378368"
                              z3="-1.522866"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.473749"
                              y3="3.450367"
                              z3="-2.607993"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.420415"
                              y3="1.010847"
                              z3="2.572395"/>
                        <atom elementType="H"
                              id="a16"
                              x3="0.472657"
                              y3="1.805529"
                              z3="3.337545"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.024986"
                              y3="0.165828"
                              z3="2.930192"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.631771"
                              y3="0.687774"
                              z3="2.499828"/>
                        <atom elementType="C"
                              id="a19"
                              x3="2.338238"
                              y3="1.821522"
                              z3="1.379531"/>
                        <atom elementType="H"
                              id="a20"
                              x3="2.700736"
                              y3="2.229024"
                              z3="0.429904"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.945392"
                              y3="0.944697"
                              z3="1.646962"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.470378"
                              y3="2.594493"
                              z3="2.156033"/>
                        <atom elementType="Sc"
                              id="a23"
                              x3="-0.317132"
                              y3="0.218623"
                              z3="-0.475114"/>
                        <atom elementType="C"
                              id="a24"
                              x3="0.440359"
                              y3="-2.411952"
                              z3="1.151916"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.930809"
                              y3="-2.117004"
                              z3="1.184909"/>
                        <atom elementType="N"
                              id="a26"
                              x3="-0.158465"
                              y3="-2.008034"
                              z3="-0.135422"/>
                        <atom elementType="C"
                              id="a27"
                              x3="2.667292"
                              y3="-2.781409"
                              z3="0.029985"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.996787"
                              y3="-2.42575"
                              z3="-1.289194"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.512656"
                              y3="-2.735497"
                              z3="-1.237947"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.622715"
                              y3="-2.245763"
                              z3="-0.158257"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-0.081895"
                              y3="-1.876051"
                              z3="1.961527"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.251172"
                              y3="-3.489588"
                              z3="1.320762"/>
                        <atom elementType="H"
                              id="a33"
                              x3="2.077347"
                              y3="-1.023073"
                              z3="1.126611"/>
                        <atom elementType="H"
                              id="a34"
                              x3="2.3375"
                              y3="-2.437367"
                              z3="2.156262"/>
                        <atom elementType="H"
                              id="a35"
                              x3="3.726517"
                              y3="-2.484235"
                              z3="0.026699"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.650677"
                              y3="-3.876486"
                              z3="0.165148"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.142088"
                              y3="-1.353452"
                              z3="-1.51925"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.446937"
                              y3="-2.979946"
                              z3="-2.126249"/>
                        <atom elementType="H"
                              id="a39"
                              x3="0.017169"
                              y3="-2.476465"
                              z3="-2.180193"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.355307"
                              y3="-3.819206"
                              z3="-1.072324"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-1.797853"
                              y3="-3.309757"
                              z3="-0.392706"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.984524"
                              y3="-2.108969"
                              z3="0.874193"/>
                        <atom elementType="C"
                              id="a43"
                              x3="-2.43182"
                              y3="-1.304087"
                              z3="-1.117444"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.12011"
                              y3="-1.974707"
                              z3="-1.658937"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-1.566887"
                              y3="-0.465594"
                              z3="-2.084201"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.203355"
                              y3="0.297118"
                              z3="-2.562441"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-1.105084"
                              y3="-1.048711"
                              z3="-2.894633"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-3.288177"
                              y3="-0.341988"
                              z3="-0.285377"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.896576"
                              y3="-0.855127"
                              z3="0.474418"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.682786"
                              y3="0.415767"
                              z3="0.274039"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-3.956464"
                              y3="0.246983"
                              z3="-0.929206"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a1 a15" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a2 a5" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a23" order="S"/>
                        <bond atomRefs2="a5 a13" order="S"/>
                        <bond atomRefs2="a6 a23" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a19 a22" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a23 a45" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a32" order="S"/>
                        <bond atomRefs2="a24 a31" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a25 a33" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a34" order="S"/>
                        <bond atomRefs2="a26 a30" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a27 a36" order="S"/>
                        <bond atomRefs2="a27 a35" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a37" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a38" order="S"/>
                        <bond atomRefs2="a29 a40" order="S"/>
                        <bond atomRefs2="a29 a39" order="S"/>
                        <bond atomRefs2="a30 a42" order="S"/>
                        <bond atomRefs2="a30 a41" order="S"/>
                        <bond atomRefs2="a30 a43" order="S"/>
                        <bond atomRefs2="a43 a48" order="S"/>
                        <bond atomRefs2="a43 a45" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a48 a49" order="S"/>
                        <bond atomRefs2="a48 a50" order="S"/>
                        <bond atomRefs2="a48 a51" order="S"/>
                     </bondArray>
                     <formula concise="C18H30N2Sc">
                        <atomArray count="18 30 2 1" elementType="C H N Sc"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">289.1619099999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C9H12N.C9H18N.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-9(2)8-10-6-4-3-5-7-10;/h4-7H,1H2,2-3H3;9H,1,3-8H2,2H3;/rC18H30N2Sc/c1-16-13-20(11-7-4-8-12-20)21(14-16)15-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9262,1.4409,1.2743;1.1119,1.5233,-1.5273;2.1228,1.3169,-1.1589;1.0677,1.5847,-2.6193;.3024,2.5092,-.8303;.1131,2.4083,.5869;-.8639,3.1806,1.2426;-.9735,3.1192,2.3259;-1.6833,4.0361,.5224;-2.4359,4.6331,1.0407;-1.5354,4.1308,-.8669;-2.1814,4.8001,-1.4392;-.5769,3.3784,-1.5229;-.4737,3.4504,-2.608;.4204,1.0108,2.5724;.4727,1.8055,3.3375;1.025,.1658,2.9302;-.6318,.6878,2.4998;2.3382,1.8215,1.3795;2.7007,2.229,.4299;2.9454,.9447,1.647;2.4704,2.5945,2.156;-.3171,.2186,-.4751;.4404,-2.412,1.1519;1.9308,-2.117,1.1849;-.1585,-2.008,-.1354;2.6673,-2.7814,.03;1.9968,-2.4257,-1.2892;.5127,-2.7355,-1.2379;-1.6227,-2.2458,-.1583;-.0819,-1.8761,1.9615;.2512,-3.4896,1.3208;2.0773,-1.0231,1.1266;2.3375,-2.4374,2.1563;3.7265,-2.4842,.0267;2.6507,-3.8765,.1651;2.1421,-1.3535,-1.5192;2.4469,-2.9799,-2.1262;.0172,-2.4765,-2.1802;.3553,-3.8192,-1.0723;-1.7979,-3.3098,-.3927;-1.9845,-2.109,.8742;-2.4318,-1.3041,-1.1174;-3.1201,-1.9747,-1.6589;-1.5669,-.4656,-2.0842;-2.2034,.2971,-2.5624;-1.1051,-1.0487,-2.8946;-3.2882,-.342,-.2854;-3.8966,-.8551,.4744;-2.6828,.4158,.274;-3.9565,.247,-.9292;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.241205772705</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.242476933050</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.244082238393</scalar>
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               <module cmlx:templateRef="finalspenergy">
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               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.262456007547</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.262522999105</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.262544021652</scalar>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="145">8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="145">43.44 52.57 72.04 85.52 101.56 114.40 118.70 143.60 148.51 171.45 201.57 229.50 250.11 277.96 278.89 291.51 316.06 326.24 337.50 351.63 363.90 375.35 399.67 406.22 427.34 449.20 473.07 478.20 499.02 509.55 517.21 524.85 555.52 563.59 564.99 585.89 596.58 649.16 730.42 755.71 780.57 794.33 817.11 822.63 837.16 860.92 861.89 870.44 892.04 904.61 913.44 940.44 948.30 957.61 965.51 972.64 981.73 1013.90 1014.32 1031.83 1059.98 1063.22 1076.77 1080.25 1085.29 1107.38 1111.05 1124.58 1134.85 1146.55 1165.11 1165.63 1173.35 1174.83 1179.65 1183.75 1212.72 1227.05 1247.23 1255.13 1276.01 1286.94 1301.06 1314.70 1320.50 1330.49 1332.44 1340.03 1358.29 1382.55 1385.44 1386.57 1389.77 1404.53 1417.52 1418.53 1420.29 1432.42 1432.97 1448.12 1456.46 1457.10 1458.74 1466.46 1471.25 1472.00 1477.77 1485.31 1492.73 1500.36 1506.36 1507.38 1516.19 1629.27 1675.50 2874.59 2988.59 2998.17 3007.08 3036.47 3044.31 3050.51 3052.31 3063.21 3064.11 3080.42 3099.90 3107.11 3113.04 3117.65 3127.35 3134.40 3137.37 3155.87 3157.76 3162.47 3171.49 3173.19 3183.15 3209.52 3211.95 3225.51 3226.38 3235.57 3248.24</array>
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                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="irspectrum">
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               </module>
               <module cmlx:templateRef="irspectrum">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;45,48,27,25,28,24,29,30,43,26;23/E:(2,3);(4,5)(6,7);/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s30;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.9244,1.4429,1.2775;1.1182,1.5207,-1.5227;2.1287,1.3165,-1.152;1.0765,1.5807,-2.6148;.3069,2.5084,-.8294;.1134,2.4099,.587;-.8651,3.1836,1.2386;-.9782,3.1237,2.3216;-1.6814,4.0389,.5146;-2.4352,4.6372,1.0297;-1.5288,4.132,-.8742;-2.1722,4.8013,-1.4494;-.5689,3.3777,-1.526;-.4622,3.4481,-2.6109;.4149,1.0132,2.5742;.4649,1.8079,3.3395;1.0184,.1682,2.9338;-.6372,.6902,2.4988;2.3361,1.8237,1.3862;2.7011,2.2302,.4371;2.9426,.9472,1.6562;2.4661,2.5975,2.1622;-.3121,.217,-.4722;.4433,-2.4143,1.1501;1.9335,-2.1176,1.1799;-.1585,-2.01,-.1357;2.668,-2.7803,.0227;1.9941,-2.4249,-1.2948;.5103,-2.7361,-1.2404;-1.6227,-2.2473,-.1555;-.0778,-1.8794,1.9611;.2556,-3.4922,1.3187;2.0787,-1.0233,1.1225;2.3429,-2.4382,2.15;3.7268,-2.4819,.0171;2.653,-3.8755,.1574;2.1378,-1.3523,-1.5246;2.4431,-2.9781,-2.1331;.0123,-2.4764,-2.1812;.3541,-3.8201,-1.0756;-1.7987,-3.3115,-.3885;-1.9821,-2.1095,.8776;-2.4336,-1.3059,-1.1135;-3.1192,-1.9765,-1.6583;-1.57,-.4607,-2.0776;-2.208,.3025,-2.5529;-1.1072,-1.0398,-2.8906;-3.2934,-.3491,-.2792;-3.9008,-.8663,.4786;-2.6892,.408,.282;-3.9631,.2398,-.9216;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,30,45,2,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1572.17409897</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2211.57319633</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3783.74729530</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6516.41230323</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2732.66500793</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3133.83829779</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1561.66419882</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00672994</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.000026425779</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.000026425779</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">172.000052851559</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-115.684048023293</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-5.919133670228</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-121.603181693521</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="461">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="461">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="461"
                            units="nonsi:electronvolt">-4409.2231 -484.8825 -400.5017 -400.4304 -400.4176 -396.3659 -396.3007 -283.5479 -283.1161 -283.0355 -282.9702 -282.6982 -282.6435 -282.3234 -282.3192 -282.1995 -282.0784 -282.0038 -281.7388 -281.7156 -281.6735 -281.6493 -281.6404 -280.6638 -280.0386 -60.9386 -38.8473 -38.7029 -38.5303 -30.3014 -29.9449 -26.9930 -26.3128 -25.2945 -24.9562 -24.6899 -24.0911 -23.3753 -22.9247 -22.0380 -21.7031 -21.2918 -21.1982 -20.8210 -19.8222 -19.3666 -19.1490 -18.8817 -17.8102 -17.6598 -17.1824 -16.9992 -16.8842 -16.7143 -16.5534 -16.4237 -15.8607 -15.8204 -15.7024 -15.4748 -15.2885 -15.2060 -15.0436 -14.9433 -14.8235 -14.5458 -14.4187 -14.2218 -13.8945 -13.7473 -13.4985 -13.4608 -13.2554 -13.1394 -12.8751 -12.7262 -12.6818 -12.6186 -12.5035 -12.1291 -11.7943 -11.2717 -11.0530 -10.2266 -9.1667 -8.8697 -4.4551 -3.9691 -3.8811 -3.7446 -2.9086 -2.7667 -2.1156 -1.8144 -1.3909 -1.2902 -1.1420 -1.0503 -0.6956 -0.4612 -0.4446 -0.3762 -0.2123 -0.1224 0.0386 0.2000 0.3071 0.4756 0.5222 0.5830 0.6455 0.8380 0.9539 1.0863 1.1070 1.1585 1.2264 1.3834 1.5417 1.7830 1.8409 1.9860 2.0773 2.1733 2.3104 2.3473 2.4755 2.6286 2.7946 2.9801 3.1216 3.2530 3.2647 3.5993 3.7261 3.7678 4.1518 4.2369 4.3713 4.8293 5.2683 5.4346 5.7997 5.8298 6.1489 6.3197 6.8634 7.4644 7.9242 8.3591 8.3675 8.6876 8.8801 8.9696 9.1277 9.2245 9.3597 9.6014 9.7632 9.9737 10.1583 10.3335 10.5248 10.7158 10.9250 11.0016 11.0786 11.6259 11.6636 11.8947 12.0513 12.2113 12.4617 12.6192 12.7893 13.0377 13.2254 13.3372 13.5510 13.7773 13.9270 13.9987 14.0262 14.1708 14.3006 14.4790 14.5400 14.6952 14.7282 14.8197 14.9593 14.9633 15.0655 15.2113 15.3710 15.4585 15.5072 15.6110 15.6375 15.7695 15.8224 15.9192 16.0039 16.1064 16.2603 16.3386 16.3937 16.5302 16.6040 16.7304 16.8881 16.9984 17.0340 17.0669 17.2877 17.4928 17.5182 17.7383 17.8844 18.0560 18.1666 18.3061 18.4996 18.6583 18.9122 19.0251 19.2228 19.3071 19.8471 19.9644 20.3240 20.4062 20.6764 21.2514 21.5018 21.8198 22.1245 22.2837 22.4856 22.7348 23.0008 23.3710 23.8952 24.3600 24.8312 25.1880 25.4297 25.5984 25.6838 26.2690 26.6816 26.9385 27.2686 27.5452 27.6425 28.0572 28.1970 28.7926 28.8951 29.1247 29.5203 30.0216 30.2765 30.4826 30.9543 31.0422 31.3114 31.7747 32.1282 32.4997 32.9529 33.1074 33.2571 33.9235 33.9384 34.1984 34.5692 35.1062 35.4191 36.8432 36.8890 37.3928 37.7247 37.8197 37.9905 38.1777 38.6042 39.0167 39.1530 39.2628 39.7172 40.0814 40.3574 40.3993 40.5934 40.9408 41.3781 41.8198 42.1962 42.6588 42.8341 43.0120 43.1866 43.5026 43.7599 43.9449 44.1938 44.2841 44.3268 44.5154 44.8554 45.1194 45.1788 45.2498 45.3938 45.5918 45.8019 45.9726 45.9996 46.1779 46.3556 46.4453 46.4894 46.5237 46.8130 46.9009 47.0825 47.2333 47.2750 47.3998 47.5034 47.6334 47.8169 47.9017 48.0706 48.2712 48.5826 48.6745 48.7499 48.8283 48.9419 49.2710 49.3504 49.5377 49.6142 49.8408 50.0263 50.2365 50.3767 50.4977 50.6128 51.0329 51.1367 51.4400 51.6615 51.9863 52.0751 52.1843 52.6082 52.7355 53.1703 53.2449 53.6019 53.6746 54.0411 54.3123 54.3787 54.9113 55.2978 55.4980 55.7163 55.8753 56.1844 56.4447 56.7626 56.9310 57.3499 57.5226 57.8597 58.3063 58.3658 58.8496 59.0892 59.4589 59.9166 60.0687 60.2304 60.7529 60.9714 61.3821 61.6087 61.7253 61.9532 62.0996 62.5411 62.9343 63.1579 63.5038 63.9962 64.3010 64.7481 65.0034 65.1310 65.3086 65.8212 66.1298 66.4269 66.8095 67.0952 67.3472 67.8147 68.1939 68.3375 68.6164 68.7813 69.0071 69.1877 69.3138 69.8426 70.2404 70.6658 70.9446 71.1321 71.7136 72.1018 72.3641 73.2888 74.1476 74.2435 74.7676 74.9748 75.2493 75.4268 76.1000 76.1646 76.2079 76.5204 76.6655 77.0419 77.5895 77.8523 78.0113 78.1479 78.3327 78.8905 79.1010 79.5956 80.0036 80.2174 80.4491 80.6980 80.8334 80.9267 81.7027 82.1807 82.9537 83.6589 84.3023 84.8830 86.7186 95.2197</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.511670 -0.086329 0.058481 0.067914 -0.058427 0.013336 -0.040127 0.034411 -0.016612 0.047829 0.005994 0.053251 -0.010012 0.043657 0.052834 0.087027 0.077736 0.060865 0.048891 0.102590 0.073229 0.069725 0.487898 0.051375 -0.087864 -0.551430 -0.052674 -0.038541 0.065892 0.153285 0.054609 0.079032 0.063886 0.081310 0.073622 0.050658 0.071916 0.078193 0.083577 0.051886 0.075197 0.061405 -0.295337 0.071452 -0.124030 0.058068 0.045574 -0.053775 0.080381 0.090005 0.099834</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">-0.044790 -0.150195 0.040008 0.047185 -0.007708 0.004555 -0.048609 0.047115 -0.014293 0.046157 -0.011514 0.050358 -0.001661 0.049214 0.019298 0.036090 0.040910 0.025417 0.034699 0.046595 0.030206 0.037149 0.210570 0.044357 -0.041336 -0.014777 -0.037221 -0.044933 0.042506 0.049805 0.042225 0.039406 0.036665 0.050107 0.043105 0.037148 0.041173 0.051679 0.038610 0.029316 0.043694 0.035354 -0.032335 0.047389 -0.184926 0.034592 0.027992 -0.030859 0.045823 0.060342 0.058340</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">7.5117 6.0863 0.9415 0.9321 6.0584 5.9867 6.0401 0.9656 6.0166 0.9522 5.9940 0.9467 6.0100 0.9563 5.9472 0.9130 0.9223 0.9391 5.9511 0.8974 0.9268 0.9303 20.5121 5.9486 6.0879 7.5514 6.0527 6.0385 5.9341 5.8467 0.9454 0.9210 0.9361 0.9187 0.9264 0.9493 0.9281 0.9218 0.9164 0.9481 0.9248 0.9386 6.2953 0.9285 6.1240 0.9419 0.9544 6.0538 0.9196 0.9100 0.9002</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">7.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 21.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5117 -0.0863 0.0585 0.0679 -0.0584 0.0133 -0.0401 0.0344 -0.0166 0.0478 0.0060 0.0533 -0.0100 0.0437 0.0528 0.0870 0.0777 0.0609 0.0489 0.1026 0.0732 0.0697 0.4879 0.0514 -0.0879 -0.5514 -0.0527 -0.0385 0.0659 0.1533 0.0546 0.0790 0.0639 0.0813 0.0736 0.0507 0.0719 0.0782 0.0836 0.0519 0.0752 0.0614 -0.2953 0.0715 -0.1240 0.0581 0.0456 -0.0538 0.0804 0.0900 0.0998</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">3.1423 3.8290 0.9861 0.9867 3.9470 3.7466 3.9036 0.9944 3.8779 0.9817 3.8352 0.9813 3.8961 0.9921 3.8985 0.9821 0.9874 0.9807 3.8548 0.9938 0.9885 0.9941 3.9502 3.8999 4.0457 3.1334 4.0490 4.0393 3.9498 3.7500 0.9968 0.9837 0.9821 0.9745 0.9767 0.9803 0.9837 0.9773 0.9860 0.9867 0.9915 0.9963 4.0522 0.9664 3.7831 0.9832 0.9911 3.8963 0.9805 0.9971 0.9853</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">3.1423 3.8290 0.9861 0.9867 3.9470 3.7466 3.9036 0.9944 3.8779 0.9817 3.8352 0.9813 3.8961 0.9921 3.8985 0.9821 0.9874 0.9807 3.8548 0.9938 0.9885 0.9941 3.9502 3.8999 4.0457 3.1334 4.0490 4.0393 3.9498 3.7500 0.9968 0.9837 0.9821 0.9745 0.9767 0.9803 0.9837 0.9773 0.9860 0.9867 0.9915 0.9963 4.0522 0.9664 3.7831 0.9832 0.9911 3.8963 0.9805 0.9971 0.9853</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="59">0.8983 0.9524 0.9044 0.3381 0.8931 0.9217 1.0775 0.8762 1.2054 1.3325 0.2186 1.3501 0.2029 0.9885 1.4105 0.9765 1.3525 0.9843 1.4286 0.9809 0.9523 0.9613 0.9626 0.9622 0.9711 0.9608 0.4601 0.1521 0.9167 0.1540 0.1166 1.0738 0.8872 0.8997 0.9223 1.0719 0.9111 0.9356 0.8861 0.8699 1.0567 0.9470 0.9401 1.0794 0.9347 0.9368 0.9380 0.9324 0.9286 0.9461 0.9612 0.8973 0.9783 1.0141 0.9253 0.9301 0.9510 0.8519 0.9545</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 5 0 14 0 18 0 22 1 2 1 3 1 4 1 22 4 5 4 12 4 22 5 6 5 22 6 7 6 8 8 9 8 10 10 11 10 12 12 13 14 15 14 16 14 17 18 19 18 20 18 21 22 25 22 42 22 44 22 47 22 49 23 24 23 25 23 30 23 31 24 26 24 32 24 33 25 28 25 29 26 27 26 34 26 35 27 28 27 36 27 37 28 38 28 39 29 40 29 41 29 42 42 43 42 44 42 47 44 45 44 46 47 48 47 49 47 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067106806</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067179263</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067256424</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067319897</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067387793</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067445882</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067505854</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067558016</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067608605</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067652146</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067689505</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.77728228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.77633807</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03028166</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611856</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06691619</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.77633807</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06691619</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1571.84325426</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.40782893</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067721305</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067758103</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067781697</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067800244</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067818300</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067831216</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067844589</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067854529</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067864599</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067871977</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78112756</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78018335</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03008246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611239</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06671083</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067867332</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067860666</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067852176</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067842795</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067831015</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067817379</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067802126</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067786229</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067771223</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067757504</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78291728</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78197307</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03007396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611411</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06670404</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067738047</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067718120</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067697209</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067674986</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067652524</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067629359</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067605528</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067580472</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067554025</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067525875</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78343281</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78248860</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03014583</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06678092</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067498166</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067467065</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067435849</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067405805</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067378203</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067354352</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067337954</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067340047</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067354750</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067377139</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78479601</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78385180</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03034781</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612173</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06698551</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067344918</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067317103</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067289329</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067263998</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067286516</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067309177</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067290246</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067310604</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067331977</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067353707</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78585112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78490691</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03042891</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06706600</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067320702</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067295692</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067319278</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067297168</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067320231</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067343178</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067365740</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067387071</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067405376</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067414399</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78662250</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78567830</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03037765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611834</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067384054</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067363400</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067385619</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067366652</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067384935</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067403391</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067419916</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067432620</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067440214</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067441518</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78598360</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78503939</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03314591</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611661</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06977850</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067413306</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067391962</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067378154</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067395495</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067414239</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067431662</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067444389</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067449695</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067444433</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067426967</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78591001</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78496580</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03250669</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611621</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06913887</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067400010</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067377279</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067356028</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067337237</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067360394</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067339514</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067362336</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067341920</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067360094</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067379523</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78626416</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78531995</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03292290</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611699</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06955587</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067350620</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067330951</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067355110</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067339241</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067356878</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067375433</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067389295</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067395612</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067391426</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067373570</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78613239</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78518818</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03249549</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611666</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067345808</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067323123</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067302726</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067288419</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067307214</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067330924</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067308059</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067283382</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067264728</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067286284</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78730385</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78635964</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03042559</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611874</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06706030</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067255480</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067237174</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067264944</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067284527</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067310236</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067334654</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067350222</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067310229</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78623880</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78529459</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611782</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067263590</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067239829</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067285305</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067297371</scalar>
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               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78642575</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78548154</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067262216</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067243124</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067266494</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067293099</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067262411</scalar>
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               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
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                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78519804</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01611884</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067233045</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067206358</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067180194</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067155318</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067135619</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067192244</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067160426</scalar>
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               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
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                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78634616</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612151</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067129240</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067104886</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067135764</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067107740</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067133321</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067109181</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067137239</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067166355</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067192222</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067207200</scalar>
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               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78578063</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067189188</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067217547</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067242898</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067225100</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067194801</scalar>
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                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78531684</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067056039</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067027076</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78763023</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78668602</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03054686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612503</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06718786</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066996510</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066981991</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067015021</scalar>
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               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067047867</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067082172</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067145314</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067171835</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78736097</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78641676</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612056</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067147849</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067178367</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067183335</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067202564</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067207843</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067194492</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067158915</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067149506</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067127368</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067091322</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78652845</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78558424</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612334</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067062133</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067033289</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067005201</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066981661</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067011224</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066980377</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066951889</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066928164</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066958732</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066933496</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78797498</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78703077</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03056819</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612778</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066904437</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066907596</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066935139</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066911554</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066945230</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066979886</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067013953</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067045970</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067075164</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067101205</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78770308</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78675887</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03284389</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612252</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067077728</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067110938</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067114404</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067137742</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067147124</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067136360</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067108514</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067088922</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067079482</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067068919</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78688936</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78594515</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03261916</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612396</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067040771</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067012792</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066985116</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066959889</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066941016</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066966705</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066947056</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066968307</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066995871</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066967891</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78798153</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78703732</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03048569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612707</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066939106</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066918037</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066948916</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066921556</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066951644</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066929215</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066957151</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066986005</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067012099</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067030052</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78737451</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78643030</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03279824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067004018</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067007207</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067029599</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067054821</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067059015</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067024727</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067017001</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066981068</scalar>
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                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066947159</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066914741</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78769025</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
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                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78674604</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612902</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066884699</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066856414</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066829375</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066806368</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066786569</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066816184</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066791938</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066768470</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066798650</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066788943</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78843991</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78749570</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03066227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01613246</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066761885</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066795730</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066782492</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066815739</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066848816</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066881874</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066914638</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066946389</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066976413</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067004375</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78837487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78743066</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03337017</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612540</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066980916</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067015715</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067036307</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067062945</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067082716</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067091844</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067059584</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067070346</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067066026</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067036755</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78762909</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78668488</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03278694</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067008983</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066984050</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066964187</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066992562</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066969110</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066997274</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066978425</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067002796</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067028945</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067045716</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78771927</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78677506</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612456</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
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               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067018326</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067000639</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067028294</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067011572</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067038286</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067065091</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067088368</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067104654</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067109072</scalar>
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               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067080633</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78742046</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78647625</scalar>
               </module>
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                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03260121</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612364</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06924082</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067052922</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067026186</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067000029</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066984284</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067008215</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067036799</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067006546</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066976226</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066946866</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066918572</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78823005</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78728585</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03056716</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612879</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06721192</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066888191</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066860606</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066838513</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066868658</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066840383</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066814268</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066793693</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066823921</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066854726</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066886146</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78901470</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78807049</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03063292</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612940</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06727829</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066859604</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066892884</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066871707</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066902790</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066933977</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066964081</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066992604</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067019259</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067041954</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067052507</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78824438</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78730017</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03280095</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612422</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06944114</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067026696</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067040454</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067058813</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067076856</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067083164</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067067293</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067080238</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067061187</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067039574</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067021461</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78724262</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78629841</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03272266</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612555</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06936418</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066993225</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066966015</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066939355</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066917388</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066946185</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066918306</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066893508</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066922639</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066895138</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066871746</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78856047</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78761626</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03060248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01613003</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06724849</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066843684</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066844283</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066874223</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066850596</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066881249</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066912458</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066942941</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066971657</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066998298</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067019591</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78816241</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78721820</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03286316</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612521</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06950435</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066994914</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067023296</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067035709</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067056497</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067059888</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067046222</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067025718</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067042670</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.067016962</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066985974</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">319.41</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1572.26233408</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.45345447</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01882796</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1571.78721911</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02166051</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.45345447</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.47511497</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.78721911</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1571.78627490</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.03277211</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01612670</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06941478</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066958049</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066931224</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066905117</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066885080</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066913370</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066886621</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066865692</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066893368</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.066871276</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.262607180418</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
